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 3crh_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN SECLFLERLE ENHYNTYISK DATA SEQUENCE AHAEKNWFVG 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 0.000 175.824 175.800 0.041 0.000 0.967 1 F CA 0.000 58.024 58.000 0.040 0.000 1.383 1 F CB 0.000 39.018 39.000 0.029 0.000 1.145 2 N N 3.255 121.969 118.700 0.023 0.000 2.470 2 N HA 0.463 5.203 4.740 -0.000 0.000 0.268 2 N C -0.510 174.925 175.510 -0.125 0.000 1.136 2 N CA 0.297 53.336 53.050 -0.020 0.000 0.961 2 N CB 1.404 39.908 38.487 0.027 0.000 1.067 2 N HN 0.310 nan 8.380 nan 0.000 0.468 3 L N 3.214 124.340 121.223 -0.161 0.000 2.322 3 L HA 0.607 4.946 4.340 -0.000 0.000 0.269 3 L C -2.033 174.784 176.870 -0.087 0.000 1.012 3 L CA -1.938 52.792 54.840 -0.184 0.000 0.815 3 L CB 1.763 43.662 42.059 -0.266 0.000 1.295 3 L HN 0.267 nan 8.230 nan 0.000 0.438 4 P HA 0.309 nan 4.420 nan 0.000 0.281 4 P C -2.643 174.631 177.300 -0.042 0.000 1.249 4 P CA -1.240 61.844 63.100 -0.027 0.000 0.810 4 P CB 0.419 32.120 31.700 0.000 0.000 1.008 5 P HA 0.424 nan 4.420 nan 0.000 0.276 5 P C 0.203 177.466 177.300 -0.063 0.000 1.261 5 P CA 0.306 63.377 63.100 -0.047 0.000 0.800 5 P CB 0.480 32.162 31.700 -0.031 0.000 1.066 6 G N 0.655 109.404 108.800 -0.084 0.000 2.483 6 G HA2 0.031 3.991 3.960 -0.000 0.000 0.521 6 G HA3 0.031 3.991 3.960 -0.000 0.000 0.521 6 G C -1.109 173.667 174.900 -0.207 0.000 1.278 6 G CA -0.196 44.843 45.100 -0.103 0.000 0.965 6 G HN 1.037 nan 8.290 nan 0.000 0.504 7 N N -2.968 115.594 118.700 -0.230 0.000 3.102 7 N HA 0.690 5.430 4.740 -0.000 0.000 0.299 7 N C -0.247 175.049 175.510 -0.356 0.000 1.482 7 N CA -0.876 51.946 53.050 -0.380 0.000 0.785 7 N CB 0.629 39.014 38.487 -0.171 0.000 1.680 7 N HN 0.498 nan 8.380 nan 0.000 0.594 8 Y N -0.737 119.592 120.300 0.049 0.000 2.555 8 Y HA 0.445 4.995 4.550 0.001 0.000 0.259 8 Y C 1.283 177.208 175.900 0.042 0.000 1.179 8 Y CA -0.613 57.520 58.100 0.054 0.000 1.230 8 Y CB -0.045 38.457 38.460 0.070 0.000 1.146 8 Y HN 0.440 nan 8.280 nan 0.000 0.526 9 K N 1.096 121.569 120.400 0.121 0.000 2.020 9 K HA -0.136 4.184 4.320 -0.000 0.000 0.212 9 K C 0.427 177.071 176.600 0.074 0.000 1.050 9 K CA 1.391 57.730 56.287 0.085 0.000 0.929 9 K CB -0.025 32.501 32.500 0.044 0.000 0.714 9 K HN 0.201 nan 8.250 nan 0.000 0.443 10 K N 1.362 121.800 120.400 0.063 0.000 2.110 10 K HA 0.238 4.558 4.320 -0.000 0.000 0.263 10 K C -2.492 174.143 176.600 0.057 0.000 0.975 10 K CA -2.281 54.034 56.287 0.047 0.000 0.895 10 K CB 1.296 33.814 32.500 0.030 0.000 1.060 10 K HN -0.056 nan 8.250 nan 0.000 0.448 11 P HA 0.020 nan 4.420 nan 0.000 0.270 11 P C -1.059 176.257 177.300 0.027 0.000 1.223 11 P CA 0.052 63.165 63.100 0.022 0.000 0.785 11 P CB 0.741 32.436 31.700 -0.009 0.000 0.923 12 K N 0.526 120.943 120.400 0.028 0.000 2.466 12 K HA 0.640 4.960 4.320 -0.000 0.000 0.260 12 K C -0.733 175.885 176.600 0.030 0.000 1.011 12 K CA -0.966 55.347 56.287 0.044 0.000 0.871 12 K CB 1.581 34.136 32.500 0.090 0.000 1.404 12 K HN 0.314 nan 8.250 nan 0.000 0.450 13 L N 2.161 123.424 121.223 0.067 0.000 2.322 13 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 13 L C -0.760 176.271 176.870 0.269 0.000 1.014 13 L CA -0.907 53.995 54.840 0.103 0.000 0.815 13 L CB 1.106 43.159 42.059 -0.010 0.000 1.247 13 L HN 0.337 nan 8.230 nan 0.000 0.421 14 L N 3.881 125.287 121.223 0.306 0.000 2.264 14 L HA 0.325 4.665 4.340 -0.000 0.000 0.287 14 L C -0.849 176.389 176.870 0.613 0.000 1.039 14 L CA -0.444 54.629 54.840 0.388 0.000 0.829 14 L CB 0.633 42.755 42.059 0.105 0.000 1.211 14 L HN 0.498 nan 8.230 nan 0.000 0.427 15 Y N 3.745 124.304 120.300 0.432 0.000 2.383 15 Y HA 0.218 4.769 4.550 0.000 0.000 0.344 15 Y C 0.148 176.083 175.900 0.058 0.000 0.986 15 Y CA -0.339 57.880 58.100 0.198 0.000 1.175 15 Y CB 1.142 39.670 38.460 0.114 0.000 1.152 15 Y HN 0.610 nan 8.280 nan 0.000 0.511 16 C N 6.533 125.580 119.300 -0.422 0.000 2.394 16 C HA 0.226 4.686 4.460 -0.000 0.000 0.362 16 C C 1.579 176.205 174.990 -0.607 0.000 1.268 16 C CA 0.260 58.837 59.018 -0.736 0.000 1.828 16 C CB -1.122 26.145 27.740 -0.787 0.000 2.442 16 C HN 1.045 nan 8.230 nan 0.000 0.549 17 S N 4.314 119.796 115.700 -0.363 0.000 2.507 17 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 17 S C 1.561 176.018 174.600 -0.239 0.000 0.988 17 S CA 1.317 59.412 58.200 -0.176 0.000 0.944 17 S CB -0.440 62.707 63.200 -0.088 0.000 0.762 17 S HN 0.889 nan 8.310 nan 0.000 0.526 18 N N 2.844 121.355 118.700 -0.315 0.000 2.022 18 N HA -0.008 4.732 4.740 -0.000 0.000 0.194 18 N C 1.523 176.936 175.510 -0.162 0.000 1.057 18 N CA 2.038 54.951 53.050 -0.229 0.000 0.849 18 N CB -0.942 37.401 38.487 -0.240 0.000 1.044 18 N HN 0.501 nan 8.380 nan 0.000 0.424 19 G N -2.779 105.939 108.800 -0.136 0.000 3.377 19 G HA2 0.380 4.340 3.960 -0.000 0.000 0.257 19 G HA3 0.380 4.340 3.960 -0.000 0.000 0.257 19 G C 0.567 175.247 174.900 -0.367 0.000 1.038 19 G CA 0.229 45.274 45.100 -0.092 0.000 0.809 19 G HN 0.663 nan 8.290 nan 0.000 0.526 20 G N 0.160 108.652 108.800 -0.514 0.000 2.160 20 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.251 20 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.251 20 G C 0.064 174.284 174.900 -1.133 0.000 1.008 20 G CA 0.320 44.871 45.100 -0.916 0.000 0.724 20 G HN 0.717 nan 8.290 nan 0.000 0.514 21 H N -1.196 117.423 119.070 -0.752 0.000 2.482 21 H HA 0.656 5.212 4.556 -0.000 0.000 0.344 21 H C 0.024 175.036 175.328 -0.527 0.000 1.151 21 H CA -0.433 55.298 56.048 -0.528 0.000 1.300 21 H CB 0.612 30.228 29.762 -0.242 0.000 1.494 21 H HN 0.112 nan 8.280 nan 0.000 0.542 22 F N 1.337 121.329 119.950 0.070 0.000 2.408 22 F HA 0.151 4.678 4.527 -0.000 0.000 0.344 22 F C 0.096 175.970 175.800 0.125 0.000 1.112 22 F CA -0.924 57.151 58.000 0.125 0.000 1.096 22 F CB 0.578 39.658 39.000 0.133 0.000 1.129 22 F HN 0.293 nan 8.300 nan 0.000 0.486 23 L N 4.655 126.075 121.223 0.327 0.000 2.525 23 L HA 0.198 4.538 4.340 -0.000 0.000 0.278 23 L C -0.001 176.943 176.870 0.123 0.000 1.218 23 L CA 0.432 55.378 54.840 0.176 0.000 0.878 23 L CB 0.043 42.128 42.059 0.043 0.000 1.127 23 L HN 0.733 nan 8.230 nan 0.000 0.492 24 R N 5.296 125.842 120.500 0.078 0.000 2.628 24 R HA 0.597 4.937 4.340 -0.000 0.000 0.288 24 R C -1.525 174.789 176.300 0.023 0.000 0.980 24 R CA -0.650 55.492 56.100 0.070 0.000 0.891 24 R CB 1.084 31.442 30.300 0.097 0.000 1.188 24 R HN 0.734 nan 8.270 nan 0.000 0.450 25 I N 6.481 127.065 120.570 0.025 0.000 2.359 25 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 25 I C -0.233 175.862 176.117 -0.036 0.000 1.018 25 I CA -0.729 60.567 61.300 -0.006 0.000 1.173 25 I CB 1.419 39.409 38.000 -0.016 0.000 1.326 25 I HN 0.455 nan 8.210 nan 0.000 0.462 26 L N 7.906 129.073 121.223 -0.093 0.000 2.436 26 L HA 0.249 4.589 4.340 -0.000 0.000 0.265 26 L C -1.326 175.442 176.870 -0.170 0.000 1.168 26 L CA -1.369 53.333 54.840 -0.230 0.000 0.815 26 L CB 0.375 42.333 42.059 -0.170 0.000 1.109 26 L HN 0.311 nan 8.230 nan 0.000 0.462 27 P HA -0.201 nan 4.420 nan 0.000 0.217 27 P C 0.574 177.853 177.300 -0.035 0.000 1.148 27 P CA 1.229 64.278 63.100 -0.085 0.000 0.834 27 P CB 0.003 31.658 31.700 -0.075 0.000 0.783 28 D N -2.085 118.287 120.400 -0.046 0.000 2.336 28 D HA 0.063 4.703 4.640 -0.000 0.000 0.229 28 D C 1.401 177.711 176.300 0.015 0.000 1.061 28 D CA 0.658 54.651 54.000 -0.012 0.000 0.875 28 D CB -0.931 39.857 40.800 -0.020 0.000 0.904 28 D HN 0.246 nan 8.370 nan 0.000 0.525 29 G N -0.606 108.208 108.800 0.024 0.000 2.175 29 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 29 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 29 G C 0.399 175.349 174.900 0.083 0.000 0.982 29 G CA 0.270 45.419 45.100 0.080 0.000 0.641 29 G HN 0.466 nan 8.290 nan 0.000 0.527 30 T N 0.770 115.342 114.554 0.029 0.000 2.907 30 T HA 0.526 4.876 4.350 -0.000 0.000 0.298 30 T C 0.223 174.928 174.700 0.008 0.000 1.017 30 T CA 0.103 62.216 62.100 0.021 0.000 1.118 30 T CB 2.371 71.234 68.868 -0.009 0.000 0.948 30 T HN 0.524 nan 8.240 nan 0.000 0.531 31 V N 4.234 124.157 119.914 0.016 0.000 2.540 31 V HA 0.624 4.744 4.120 -0.000 0.000 0.302 31 V C -0.460 175.627 176.094 -0.012 0.000 1.035 31 V CA -0.758 61.541 62.300 -0.001 0.000 0.873 31 V CB 1.865 33.687 31.823 -0.001 0.000 0.992 31 V HN 1.111 nan 8.190 nan 0.000 0.428 32 D N 2.789 123.180 120.400 -0.015 0.000 3.103 32 D HA 0.638 5.278 4.640 -0.000 0.000 0.337 32 D C -0.295 175.996 176.300 -0.015 0.000 1.356 32 D CA -0.256 53.724 54.000 -0.033 0.000 0.951 32 D CB 1.510 42.286 40.800 -0.040 0.000 1.438 32 D HN 0.755 nan 8.370 nan 0.000 0.562 33 G N -1.621 107.146 108.800 -0.054 0.000 2.571 33 G HA2 0.551 4.510 3.960 -0.000 0.000 0.304 33 G HA3 0.551 4.510 3.960 -0.000 0.000 0.304 33 G C -1.370 173.589 174.900 0.098 0.000 1.314 33 G CA -0.514 44.592 45.100 0.010 0.000 0.975 33 G HN 0.535 nan 8.290 nan 0.000 0.485 34 T N -0.349 114.352 114.554 0.245 0.000 2.909 34 T HA 0.420 4.770 4.350 -0.000 0.000 0.299 34 T C 0.864 175.727 174.700 0.272 0.000 1.073 34 T CA -0.659 61.610 62.100 0.281 0.000 0.999 34 T CB 1.684 70.677 68.868 0.209 0.000 1.098 34 T HN 0.409 nan 8.240 nan 0.000 0.477 35 R N 1.137 121.721 120.500 0.140 0.000 2.276 35 R HA 0.107 4.447 4.340 -0.000 0.000 0.196 35 R C -0.059 176.392 176.300 0.250 0.000 0.961 35 R CA 0.044 56.156 56.100 0.020 0.000 1.024 35 R CB 0.081 30.295 30.300 -0.144 0.000 0.940 35 R HN 0.551 nan 8.270 nan 0.000 0.480 36 D N 1.197 121.742 120.400 0.242 0.000 2.346 36 D HA -0.033 4.607 4.640 -0.000 0.000 0.260 36 D C 0.856 177.290 176.300 0.223 0.000 1.252 36 D CA 0.179 54.302 54.000 0.205 0.000 0.895 36 D CB 0.738 41.614 40.800 0.127 0.000 1.097 36 D HN -0.077 nan 8.370 nan 0.000 0.489 37 R N 2.411 123.028 120.500 0.196 0.000 2.235 37 R HA -0.101 4.239 4.340 -0.000 0.000 0.213 37 R C 1.521 177.777 176.300 -0.073 0.000 1.059 37 R CA 1.085 57.170 56.100 -0.024 0.000 0.997 37 R CB 0.067 30.375 30.300 0.013 0.000 0.884 37 R HN 0.503 nan 8.270 nan 0.000 0.462 38 S N -0.269 115.429 115.700 -0.004 0.000 2.562 38 S HA -0.068 4.402 4.470 -0.000 0.000 0.221 38 S C 0.567 175.153 174.600 -0.025 0.000 0.975 38 S CA -0.145 58.043 58.200 -0.020 0.000 0.918 38 S CB -0.104 63.097 63.200 0.003 0.000 0.772 38 S HN 0.234 nan 8.310 nan 0.000 0.531 39 D N 1.482 121.881 120.400 -0.002 0.000 2.525 39 D HA -0.023 4.617 4.640 -0.000 0.000 0.235 39 D C 0.332 176.599 176.300 -0.055 0.000 1.137 39 D CA 0.306 54.317 54.000 0.019 0.000 0.868 39 D CB 0.706 41.554 40.800 0.081 0.000 1.180 39 D HN 0.276 nan 8.370 nan 0.000 0.465 40 Q N 2.243 121.971 119.800 -0.119 0.000 2.320 40 Q HA -0.011 4.329 4.340 -0.000 0.000 0.201 40 Q C 0.088 175.798 176.000 -0.483 0.000 0.910 40 Q CA 0.358 55.982 55.803 -0.297 0.000 0.946 40 Q CB 0.075 28.601 28.738 -0.352 0.000 1.062 40 Q HN 0.541 nan 8.270 nan 0.000 0.503 41 H N -0.480 118.575 119.070 -0.025 0.000 2.512 41 H HA 0.215 4.771 4.556 0.000 0.000 0.276 41 H C 1.360 176.671 175.328 -0.027 0.000 1.126 41 H CA -0.036 55.997 56.048 -0.026 0.000 1.060 41 H CB 0.329 30.084 29.762 -0.012 0.000 1.646 41 H HN 0.182 nan 8.280 nan 0.000 0.571 42 I N -2.521 118.058 120.570 0.015 0.000 4.082 42 I HA 0.252 4.422 4.170 -0.000 0.000 0.337 42 I C -0.438 175.649 176.117 -0.050 0.000 1.352 42 I CA -0.378 60.923 61.300 0.002 0.000 1.097 42 I CB 0.430 38.420 38.000 -0.017 0.000 1.048 42 I HN -0.130 nan 8.210 nan 0.000 0.393 43 Q N 3.027 122.783 119.800 -0.074 0.000 2.323 43 Q HA 0.599 4.939 4.340 -0.000 0.000 0.257 43 Q C -1.014 174.946 176.000 -0.066 0.000 1.022 43 Q CA 0.529 56.285 55.803 -0.077 0.000 0.919 43 Q CB 1.413 30.098 28.738 -0.088 0.000 1.220 43 Q HN 0.455 nan 8.270 nan 0.000 0.427 44 L N 2.050 123.239 121.223 -0.056 0.000 2.346 44 L HA 0.486 4.826 4.340 -0.000 0.000 0.276 44 L C -0.334 176.505 176.870 -0.051 0.000 1.006 44 L CA -1.219 53.578 54.840 -0.072 0.000 0.817 44 L CB 1.815 43.819 42.059 -0.091 0.000 1.272 44 L HN 0.412 nan 8.230 nan 0.000 0.421 45 Q N 2.894 122.654 119.800 -0.068 0.000 2.314 45 Q HA 0.556 4.896 4.340 -0.000 0.000 0.259 45 Q C -1.474 174.510 176.000 -0.027 0.000 0.951 45 Q CA -0.263 55.521 55.803 -0.032 0.000 0.909 45 Q CB 1.395 30.105 28.738 -0.047 0.000 1.236 45 Q HN 0.434 nan 8.270 nan 0.000 0.444 46 L N 2.729 123.960 121.223 0.013 0.000 2.322 46 L HA 0.723 5.063 4.340 -0.000 0.000 0.279 46 L C -0.330 176.437 176.870 -0.172 0.000 1.036 46 L CA 0.042 54.841 54.840 -0.068 0.000 0.807 46 L CB 1.887 43.923 42.059 -0.037 0.000 1.226 46 L HN 0.863 nan 8.230 nan 0.000 0.433 47 S N 0.789 116.346 115.700 -0.238 0.000 2.556 47 S HA 0.927 5.397 4.470 -0.000 0.000 0.271 47 S C -0.935 173.526 174.600 -0.232 0.000 1.135 47 S CA -0.806 57.283 58.200 -0.186 0.000 0.858 47 S CB 1.748 64.998 63.200 0.083 0.000 1.114 47 S HN 0.767 nan 8.310 nan 0.000 0.468 48 A N 1.022 123.745 122.820 -0.161 0.000 2.292 48 A HA 0.710 5.030 4.320 -0.000 0.000 0.319 48 A C 0.799 178.428 177.584 0.075 0.000 1.206 48 A CA -0.487 51.516 52.037 -0.058 0.000 0.835 48 A CB 0.968 20.028 19.000 0.100 0.000 1.164 48 A HN 0.969 nan 8.150 nan 0.000 0.505 49 E N 2.054 122.261 120.200 0.012 0.000 2.004 49 E HA 0.029 4.379 4.350 -0.000 0.000 0.192 49 E C 0.502 177.140 176.600 0.064 0.000 0.987 49 E CA 1.873 58.316 56.400 0.072 0.000 0.822 49 E CB 0.014 29.676 29.700 -0.063 0.000 0.779 49 E HN 0.608 nan 8.360 nan 0.000 0.458 50 S N -0.721 115.002 115.700 0.039 0.000 2.689 50 S HA 0.492 4.962 4.470 -0.000 0.000 0.306 50 S C -0.811 173.856 174.600 0.111 0.000 1.104 50 S CA -0.796 57.448 58.200 0.073 0.000 0.973 50 S CB 1.877 65.112 63.200 0.057 0.000 1.121 50 S HN 0.122 nan 8.310 nan 0.000 0.523 51 V N 2.009 122.017 119.914 0.157 0.000 2.584 51 V HA 0.319 4.439 4.120 -0.000 0.000 0.303 51 V C 1.563 177.795 176.094 0.231 0.000 1.035 51 V CA 1.628 64.057 62.300 0.214 0.000 1.172 51 V CB -0.419 31.575 31.823 0.284 0.000 0.896 51 V HN 1.340 nan 8.190 nan 0.000 0.486 52 G N 3.821 112.695 108.800 0.124 0.000 2.234 52 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 52 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 52 G C 0.055 174.989 174.900 0.057 0.000 0.987 52 G CA 0.279 45.392 45.100 0.022 0.000 0.625 52 G HN 0.711 nan 8.290 nan 0.000 0.532 53 E N 0.332 120.565 120.200 0.054 0.000 2.151 53 E HA 0.555 4.905 4.350 -0.000 0.000 0.275 53 E C 0.141 176.683 176.600 -0.097 0.000 0.936 53 E CA -0.298 56.087 56.400 -0.026 0.000 0.777 53 E CB 2.519 32.177 29.700 -0.069 0.000 1.108 53 E HN 0.818 nan 8.360 nan 0.000 0.401 54 V N 0.381 120.231 119.914 -0.107 0.000 3.102 54 V HA 0.585 4.705 4.120 -0.000 0.000 0.312 54 V C -1.360 174.602 176.094 -0.220 0.000 1.135 54 V CA -0.841 61.355 62.300 -0.173 0.000 1.022 54 V CB 1.198 32.973 31.823 -0.080 0.000 1.056 54 V HN 0.517 nan 8.190 nan 0.000 0.436 55 Y N 1.325 121.650 120.300 0.041 0.000 2.487 55 Y HA 0.791 5.341 4.550 -0.000 0.000 0.337 55 Y C 0.073 176.018 175.900 0.075 0.000 1.076 55 Y CA -1.033 57.156 58.100 0.149 0.000 1.115 55 Y CB 2.041 40.631 38.460 0.216 0.000 1.235 55 Y HN 0.578 nan 8.280 nan 0.000 0.468 56 I N 2.888 123.611 120.570 0.255 0.000 2.468 56 I HA 0.325 4.495 4.170 -0.000 0.000 0.284 56 I C -0.746 175.338 176.117 -0.055 0.000 1.038 56 I CA -0.663 60.636 61.300 -0.001 0.000 1.083 56 I CB 1.435 39.313 38.000 -0.203 0.000 1.223 56 I HN 0.402 nan 8.210 nan 0.000 0.443 57 K N 4.218 124.508 120.400 -0.183 0.000 2.270 57 K HA 0.450 4.770 4.320 -0.000 0.000 0.255 57 K C -0.267 176.177 176.600 -0.259 0.000 0.936 57 K CA -0.442 55.597 56.287 -0.413 0.000 0.809 57 K CB 2.031 34.098 32.500 -0.722 0.000 1.131 57 K HN 0.555 nan 8.250 nan 0.000 0.427 58 S N 1.914 117.478 115.700 -0.227 0.000 2.510 58 S HA 0.002 4.472 4.470 -0.000 0.000 0.279 58 S C 1.198 175.718 174.600 -0.134 0.000 1.284 58 S CA -0.014 58.109 58.200 -0.128 0.000 1.059 58 S CB 0.750 63.913 63.200 -0.061 0.000 0.901 58 S HN 0.720 nan 8.310 nan 0.000 0.491 59 T N 1.864 116.355 114.554 -0.104 0.000 3.023 59 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 59 T C 1.415 176.067 174.700 -0.081 0.000 1.093 59 T CA 0.998 63.042 62.100 -0.093 0.000 1.129 59 T CB -0.286 68.537 68.868 -0.076 0.000 0.899 59 T HN 0.673 nan 8.240 nan 0.000 0.491 60 E N 2.346 122.497 120.200 -0.081 0.000 2.016 60 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 60 E C 2.315 178.896 176.600 -0.032 0.000 0.985 60 E CA 2.060 58.411 56.400 -0.082 0.000 0.802 60 E CB -0.537 29.065 29.700 -0.163 0.000 0.762 60 E HN 0.688 nan 8.360 nan 0.000 0.448 61 T N -4.162 110.394 114.554 0.003 0.000 3.022 61 T HA 0.323 4.673 4.350 -0.000 0.000 0.250 61 T C 1.483 176.172 174.700 -0.019 0.000 1.060 61 T CA 0.550 62.661 62.100 0.019 0.000 1.013 61 T CB 0.402 69.307 68.868 0.062 0.000 0.982 61 T HN 0.389 nan 8.240 nan 0.000 0.508 62 G N 1.379 110.135 108.800 -0.073 0.000 2.159 62 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.256 62 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.256 62 G C -0.142 174.653 174.900 -0.175 0.000 0.977 62 G CA 0.112 45.134 45.100 -0.130 0.000 0.652 62 G HN 0.698 nan 8.290 nan 0.000 0.531 63 Q N -0.717 119.014 119.800 -0.116 0.000 2.340 63 Q HA 0.550 4.890 4.340 -0.000 0.000 0.249 63 Q C -0.532 175.361 176.000 -0.178 0.000 0.957 63 Q CA -0.204 55.569 55.803 -0.050 0.000 0.882 63 Q CB 0.749 29.491 28.738 0.008 0.000 1.235 63 Q HN 0.412 nan 8.270 nan 0.000 0.439 64 Y N 0.743 121.032 120.300 -0.018 0.000 2.342 64 Y HA 0.250 4.800 4.550 -0.000 0.000 0.334 64 Y C -0.065 175.810 175.900 -0.043 0.000 1.067 64 Y CA -0.936 57.159 58.100 -0.008 0.000 1.128 64 Y CB 0.893 39.364 38.460 0.019 0.000 1.200 64 Y HN 0.505 nan 8.280 nan 0.000 0.464 65 L N 3.335 124.617 121.223 0.098 0.000 2.453 65 L HA 0.567 4.907 4.340 -0.000 0.000 0.272 65 L C -0.253 176.708 176.870 0.151 0.000 1.182 65 L CA 0.323 55.171 54.840 0.013 0.000 0.858 65 L CB -0.237 41.742 42.059 -0.133 0.000 1.120 65 L HN 0.727 nan 8.230 nan 0.000 0.474 66 A N 6.164 128.936 122.820 -0.079 0.000 2.587 66 A HA 0.738 5.058 4.320 -0.000 0.000 0.293 66 A C -1.235 176.322 177.584 -0.044 0.000 1.087 66 A CA -0.684 51.271 52.037 -0.137 0.000 0.692 66 A CB 1.400 20.004 19.000 -0.660 0.000 1.291 66 A HN 0.773 nan 8.150 nan 0.000 0.407 67 M N 2.100 121.816 119.600 0.192 0.000 2.326 67 M HA 0.440 4.920 4.480 -0.000 0.000 0.306 67 M C -1.128 175.444 176.300 0.454 0.000 1.054 67 M CA -0.601 54.910 55.300 0.352 0.000 0.922 67 M CB 1.472 34.311 32.600 0.399 0.000 1.632 67 M HN 0.971 nan 8.290 nan 0.000 0.436 68 D N 1.790 122.474 120.400 0.473 0.000 2.433 68 D HA 0.094 4.734 4.640 -0.000 0.000 0.255 68 D C 0.751 177.225 176.300 0.291 0.000 1.226 68 D CA -0.270 53.943 54.000 0.355 0.000 1.015 68 D CB 0.371 41.246 40.800 0.126 0.000 1.091 68 D HN 0.605 nan 8.370 nan 0.000 0.527 69 T N -1.649 113.055 114.554 0.250 0.000 2.897 69 T HA -0.140 4.210 4.350 -0.000 0.000 0.271 69 T C 0.501 175.320 174.700 0.198 0.000 1.084 69 T CA 1.255 63.507 62.100 0.253 0.000 1.123 69 T CB -0.444 68.537 68.868 0.188 0.000 0.865 69 T HN 0.348 nan 8.240 nan 0.000 0.496 70 D N -0.382 120.071 120.400 0.088 0.000 2.368 70 D HA 0.271 4.911 4.640 -0.000 0.000 0.218 70 D C 1.402 177.523 176.300 -0.298 0.000 1.112 70 D CA 0.638 54.622 54.000 -0.027 0.000 0.834 70 D CB 0.289 41.068 40.800 -0.035 0.000 0.953 70 D HN 0.535 nan 8.370 nan 0.000 0.505 71 G N 1.174 109.780 108.800 -0.323 0.000 2.159 71 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.256 71 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.256 71 G C 0.255 175.019 174.900 -0.227 0.000 0.977 71 G CA -0.177 44.566 45.100 -0.595 0.000 0.652 71 G HN 0.316 nan 8.290 nan 0.000 0.531 72 L N 0.704 121.892 121.223 -0.057 0.000 2.326 72 L HA 0.567 4.907 4.340 -0.000 0.000 0.278 72 L C 1.089 178.069 176.870 0.184 0.000 1.092 72 L CA -0.888 53.969 54.840 0.027 0.000 0.810 72 L CB 1.153 43.223 42.059 0.019 0.000 1.153 72 L HN 0.033 nan 8.230 nan 0.000 0.439 73 L N 3.883 125.195 121.223 0.149 0.000 2.395 73 L HA 0.395 4.735 4.340 -0.000 0.000 0.269 73 L C -0.588 176.436 176.870 0.256 0.000 1.133 73 L CA -0.294 54.650 54.840 0.173 0.000 0.812 73 L CB 0.690 42.787 42.059 0.063 0.000 1.125 73 L HN 0.527 nan 8.230 nan 0.000 0.452 74 Y N -0.001 120.343 120.300 0.072 0.000 2.689 74 Y HA 0.690 5.240 4.550 0.000 0.000 0.333 74 Y C -0.308 175.634 175.900 0.071 0.000 1.208 74 Y CA -1.560 56.572 58.100 0.053 0.000 1.055 74 Y CB 1.015 39.504 38.460 0.049 0.000 1.304 74 Y HN 0.459 nan 8.280 nan 0.000 0.455 75 G N 0.958 109.825 108.800 0.112 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 -1.059 173.915 174.900 0.124 0.000 1.126 75 G CA -0.494 44.626 45.100 0.033 0.000 0.896 75 G HN 0.690 nan 8.290 nan 0.000 0.436 76 S N 1.503 117.226 115.700 0.039 0.000 2.462 76 S HA 0.214 4.684 4.470 -0.000 0.000 0.294 76 S C 1.225 175.939 174.600 0.190 0.000 1.144 76 S CA -0.704 57.592 58.200 0.159 0.000 1.088 76 S CB 1.260 64.506 63.200 0.077 0.000 1.009 76 S HN 0.578 nan 8.310 nan 0.000 0.484 77 Q N 2.147 122.048 119.800 0.169 0.000 2.224 77 Q HA 0.000 4.340 4.340 -0.000 0.000 0.203 77 Q C 0.715 176.804 176.000 0.148 0.000 0.970 77 Q CA 0.920 56.808 55.803 0.141 0.000 0.865 77 Q CB -0.145 28.653 28.738 0.099 0.000 0.922 77 Q HN 0.638 nan 8.270 nan 0.000 0.445 78 T N 1.920 116.535 114.554 0.102 0.000 2.861 78 T HA 0.345 4.695 4.350 -0.000 0.000 0.287 78 T C -2.768 171.847 174.700 -0.143 0.000 1.003 78 T CA -2.292 59.806 62.100 -0.003 0.000 0.977 78 T CB 1.926 70.788 68.868 -0.010 0.000 0.996 78 T HN -0.135 nan 8.240 nan 0.000 0.448 79 P HA 0.239 nan 4.420 nan 0.000 0.270 79 P C -1.119 176.020 177.300 -0.269 0.000 1.242 79 P CA -0.147 62.546 63.100 -0.679 0.000 0.768 79 P CB 0.374 31.306 31.700 -1.280 0.000 0.820 80 N N 0.858 119.497 118.700 -0.102 0.000 3.439 80 N HA 0.188 4.928 4.740 -0.000 0.000 0.343 80 N C 0.951 176.464 175.510 0.005 0.000 1.597 80 N CA -0.633 52.400 53.050 -0.028 0.000 0.733 80 N CB -0.424 38.058 38.487 -0.009 0.000 1.973 80 N HN 0.106 nan 8.380 nan 0.000 0.646 81 S N -1.421 114.266 115.700 -0.023 0.000 2.447 81 S HA -0.080 4.390 4.470 -0.000 0.000 0.233 81 S C 0.771 175.299 174.600 -0.120 0.000 1.006 81 S CA 0.817 58.975 58.200 -0.070 0.000 0.957 81 S CB -0.636 62.517 63.200 -0.078 0.000 0.773 81 S HN 0.606 nan 8.310 nan 0.000 0.507 82 E N -0.209 119.953 120.200 -0.064 0.000 2.502 82 E HA 0.093 4.443 4.350 -0.000 0.000 0.194 82 E C 0.801 177.293 176.600 -0.180 0.000 1.062 82 E CA 0.258 56.615 56.400 -0.070 0.000 0.867 82 E CB -0.112 29.657 29.700 0.114 0.000 0.888 82 E HN 0.599 nan 8.360 nan 0.000 0.510 83 C N 0.711 119.936 119.300 -0.125 0.000 2.791 83 C HA 0.242 4.702 4.460 -0.000 0.000 0.270 83 C C 0.913 175.807 174.990 -0.160 0.000 1.257 83 C CA -0.426 58.587 59.018 -0.008 0.000 1.699 83 C CB -0.667 27.171 27.740 0.163 0.000 1.904 83 C HN 0.240 nan 8.230 nan 0.000 0.603 84 L N 0.944 121.897 121.223 -0.449 0.000 2.312 84 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 84 L C -0.770 175.656 176.870 -0.740 0.000 1.070 84 L CA 0.053 54.580 54.840 -0.521 0.000 0.805 84 L CB 0.803 42.607 42.059 -0.424 0.000 1.174 84 L HN 0.120 nan 8.230 nan 0.000 0.434 85 F N 2.702 122.590 119.950 -0.103 0.000 2.565 85 F HA 0.449 4.975 4.527 -0.000 0.000 0.313 85 F C -0.233 175.575 175.800 0.012 0.000 1.091 85 F CA -0.683 57.321 58.000 0.006 0.000 0.915 85 F CB 1.690 40.757 39.000 0.112 0.000 1.208 85 F HN 0.140 nan 8.300 nan 0.000 0.453 86 L N 2.534 123.858 121.223 0.168 0.000 2.295 86 L HA 0.292 4.632 4.340 -0.000 0.000 0.288 86 L C 0.154 177.058 176.870 0.056 0.000 1.079 86 L CA -0.204 54.684 54.840 0.080 0.000 0.830 86 L CB 0.672 42.754 42.059 0.038 0.000 1.200 86 L HN 0.653 nan 8.230 nan 0.000 0.438 87 E N 5.199 125.405 120.200 0.011 0.000 2.180 87 E HA 0.243 4.593 4.350 -0.000 0.000 0.283 87 E C -0.740 175.753 176.600 -0.180 0.000 1.061 87 E CA -0.610 55.673 56.400 -0.195 0.000 0.861 87 E CB 0.582 30.259 29.700 -0.039 0.000 1.056 87 E HN 0.420 nan 8.360 nan 0.000 0.407 88 R N 3.275 123.656 120.500 -0.199 0.000 2.795 88 R HA 0.377 4.717 4.340 -0.000 0.000 0.275 88 R C -0.735 175.543 176.300 -0.038 0.000 0.981 88 R CA -1.141 54.907 56.100 -0.086 0.000 0.917 88 R CB 1.140 31.456 30.300 0.028 0.000 1.202 88 R HN 0.523 nan 8.270 nan 0.000 0.469 89 L N 1.278 122.499 121.223 -0.004 0.000 2.436 89 L HA 0.323 4.663 4.340 -0.000 0.000 0.265 89 L C -0.210 176.730 176.870 0.117 0.000 1.168 89 L CA 0.296 55.166 54.840 0.050 0.000 0.815 89 L CB 0.657 42.734 42.059 0.030 0.000 1.109 89 L HN 0.626 nan 8.230 nan 0.000 0.462 90 E N 2.173 122.475 120.200 0.171 0.000 2.314 90 E HA 0.313 4.663 4.350 -0.000 0.000 0.272 90 E C -0.639 176.104 176.600 0.238 0.000 0.884 90 E CA -0.286 56.242 56.400 0.212 0.000 0.753 90 E CB 1.186 31.035 29.700 0.249 0.000 1.213 90 E HN 0.603 nan 8.360 nan 0.000 0.432 91 E N 2.692 123.004 120.200 0.188 0.000 2.539 91 E HA -0.342 4.007 4.350 -0.000 0.000 0.253 91 E C -0.628 176.068 176.600 0.160 0.000 1.145 91 E CA 0.866 57.379 56.400 0.188 0.000 0.738 91 E CB -1.549 28.323 29.700 0.287 0.000 1.308 91 E HN 0.805 nan 8.360 nan 0.000 0.409 92 N N -2.064 116.704 118.700 0.113 0.000 2.708 92 N HA -0.284 4.456 4.740 -0.000 0.000 0.251 92 N C 0.392 175.943 175.510 0.068 0.000 1.123 92 N CA 1.691 54.781 53.050 0.066 0.000 0.739 92 N CB -1.024 37.483 38.487 0.034 0.000 1.113 92 N HN 0.744 nan 8.380 nan 0.000 0.561 93 H N -3.033 115.991 119.070 -0.077 0.000 2.192 93 H HA 0.131 4.687 4.556 0.000 0.000 0.176 93 H C -0.330 174.801 175.328 -0.328 0.000 0.901 93 H CA -0.147 55.728 56.048 -0.288 0.000 0.923 93 H CB 0.591 30.028 29.762 -0.542 0.000 1.057 93 H HN 0.118 nan 8.280 nan 0.000 0.394 94 Y N 1.267 121.618 120.300 0.084 0.000 2.519 94 Y HA 0.319 4.869 4.550 0.001 0.000 0.324 94 Y C -0.152 175.793 175.900 0.075 0.000 1.214 94 Y CA -1.042 57.070 58.100 0.020 0.000 1.260 94 Y CB 0.670 39.093 38.460 -0.062 0.000 1.311 94 Y HN 0.146 nan 8.280 nan 0.000 0.505 95 N N 0.032 118.908 118.700 0.294 0.000 2.430 95 N HA 0.469 5.209 4.740 -0.000 0.000 0.292 95 N C -0.858 174.732 175.510 0.134 0.000 1.051 95 N CA -0.590 52.538 53.050 0.130 0.000 0.917 95 N CB 1.470 40.049 38.487 0.155 0.000 1.164 95 N HN 0.670 nan 8.380 nan 0.000 0.484 96 T N -1.485 113.025 114.554 -0.074 0.000 2.916 96 T HA 0.620 4.970 4.350 -0.000 0.000 0.292 96 T C -1.241 173.302 174.700 -0.262 0.000 1.055 96 T CA -0.630 61.525 62.100 0.093 0.000 1.009 96 T CB 0.917 69.963 68.868 0.296 0.000 1.118 96 T HN 0.299 nan 8.240 nan 0.000 0.497 97 Y N 0.480 120.931 120.300 0.251 0.000 2.349 97 Y HA 0.525 5.075 4.550 -0.000 0.000 0.324 97 Y C -0.209 175.820 175.900 0.215 0.000 1.005 97 Y CA -1.083 57.104 58.100 0.145 0.000 1.240 97 Y CB 1.160 39.541 38.460 -0.131 0.000 1.117 97 Y HN 0.581 nan 8.280 nan 0.000 0.463 98 I N 2.398 123.093 120.570 0.208 0.000 2.365 98 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 98 I C 0.528 176.760 176.117 0.193 0.000 1.004 98 I CA -0.638 60.662 61.300 0.001 0.000 1.311 98 I CB 1.442 39.294 38.000 -0.247 0.000 1.401 98 I HN 0.541 nan 8.210 nan 0.000 0.491 99 S N 6.017 121.843 115.700 0.210 0.000 2.525 99 S HA -0.018 4.452 4.470 -0.000 0.000 0.285 99 S C 1.170 175.679 174.600 -0.152 0.000 1.283 99 S CA -0.120 58.063 58.200 -0.027 0.000 1.072 99 S CB 0.499 63.802 63.200 0.173 0.000 0.867 99 S HN 0.769 nan 8.310 nan 0.000 0.492 100 K N 4.156 124.387 120.400 -0.282 0.000 2.097 100 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 100 K C 2.075 178.514 176.600 -0.269 0.000 1.050 100 K CA 1.243 57.394 56.287 -0.226 0.000 0.938 100 K CB -0.574 31.791 32.500 -0.226 0.000 0.718 100 K HN 0.812 nan 8.250 nan 0.000 0.442 101 A N 0.457 123.068 122.820 -0.348 0.000 2.070 101 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 101 A C 0.689 177.785 177.584 -0.813 0.000 1.159 101 A CA 1.100 52.828 52.037 -0.515 0.000 0.656 101 A CB -0.286 18.396 19.000 -0.529 0.000 0.800 101 A HN 0.417 nan 8.150 nan 0.000 0.453 102 H N -1.813 117.103 119.070 -0.257 0.000 2.587 102 H HA 0.468 5.024 4.556 -0.000 0.000 0.245 102 H C 1.418 176.514 175.328 -0.388 0.000 1.238 102 H CA 0.288 56.068 56.048 -0.446 0.000 0.963 102 H CB -0.017 29.327 29.762 -0.697 0.000 1.904 102 H HN 0.448 nan 8.280 nan 0.000 0.584 103 A N 0.672 123.360 122.820 -0.221 0.000 1.969 103 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 103 A C 2.132 179.620 177.584 -0.160 0.000 1.169 103 A CA 1.050 52.983 52.037 -0.173 0.000 0.635 103 A CB -0.021 18.902 19.000 -0.128 0.000 0.810 103 A HN 0.376 nan 8.150 nan 0.000 0.445 104 E N -0.108 119.990 120.200 -0.170 0.000 2.153 104 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 104 E C 1.327 177.856 176.600 -0.119 0.000 0.988 104 E CA 1.153 57.480 56.400 -0.122 0.000 0.811 104 E CB -0.117 29.512 29.700 -0.119 0.000 0.746 104 E HN 0.583 nan 8.360 nan 0.000 0.466 105 K N 0.430 120.688 120.400 -0.235 0.000 2.404 105 K HA 0.050 4.370 4.320 -0.000 0.000 0.194 105 K C -0.154 176.421 176.600 -0.042 0.000 1.023 105 K CA -0.121 56.050 56.287 -0.192 0.000 1.094 105 K CB 0.328 32.525 32.500 -0.504 0.000 0.841 105 K HN -0.032 nan 8.250 nan 0.000 0.523 106 N N 0.734 119.365 118.700 -0.116 0.000 2.714 106 N HA -0.160 4.580 4.740 -0.000 0.000 0.253 106 N C -1.615 173.849 175.510 -0.076 0.000 1.024 106 N CA 0.765 53.694 53.050 -0.202 0.000 0.726 106 N CB -1.085 37.397 38.487 -0.008 0.000 0.908 106 N HN 0.237 nan 8.380 nan 0.000 0.542 107 W N 0.847 121.997 121.300 -0.249 0.000 2.332 107 W HA 0.450 5.110 4.660 -0.000 0.000 0.306 107 W C 0.563 176.993 176.519 -0.149 0.000 1.149 107 W CA -0.552 56.725 57.345 -0.114 0.000 1.271 107 W CB -0.369 29.071 29.460 -0.033 0.000 1.243 107 W HN 0.011 nan 8.180 nan 0.000 0.459 108 F N 1.359 121.406 119.950 0.162 0.000 2.450 108 F HA 0.465 4.992 4.527 -0.000 0.000 0.328 108 F C 0.494 176.373 175.800 0.133 0.000 1.068 108 F CA -1.205 56.875 58.000 0.133 0.000 1.007 108 F CB 0.509 39.534 39.000 0.042 0.000 1.251 108 F HN -0.266 nan 8.300 nan 0.000 0.492 109 V N 1.259 121.385 119.914 0.353 0.000 2.530 109 V HA 0.676 4.796 4.120 -0.000 0.000 0.282 109 V C 0.317 176.589 176.094 0.296 0.000 1.048 109 V CA -0.017 62.373 62.300 0.150 0.000 0.997 109 V CB 0.716 32.439 31.823 -0.167 0.000 0.987 109 V HN 0.886 nan 8.190 nan 0.000 0.477 110 G N 4.409 113.343 108.800 0.224 0.000 2.703 110 G HA2 0.638 4.598 3.960 -0.000 0.000 0.294 110 G HA3 0.638 4.598 3.960 -0.000 0.000 0.294 110 G C -1.824 173.132 174.900 0.093 0.000 1.451 110 G CA -0.686 44.538 45.100 0.207 0.000 0.869 110 G HN 0.576 nan 8.290 nan 0.000 0.516 111 L N 1.242 122.464 121.223 -0.003 0.000 2.362 111 L HA 0.482 4.822 4.340 -0.000 0.000 0.275 111 L C 0.312 177.091 176.870 -0.152 0.000 0.998 111 L CA -0.941 53.845 54.840 -0.089 0.000 0.820 111 L CB 2.339 44.334 42.059 -0.107 0.000 1.270 111 L HN 0.423 nan 8.230 nan 0.000 0.415 112 K N 1.666 121.977 120.400 -0.148 0.000 2.180 112 K HA 0.183 4.503 4.320 -0.000 0.000 0.251 112 K C 0.690 177.204 176.600 -0.144 0.000 1.014 112 K CA -0.443 55.766 56.287 -0.131 0.000 0.913 112 K CB 0.994 33.429 32.500 -0.108 0.000 1.008 112 K HN 0.421 nan 8.250 nan 0.000 0.490 113 K N 1.060 121.410 120.400 -0.083 0.000 2.211 113 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 113 K C 1.257 177.879 176.600 0.037 0.000 1.047 113 K CA 1.664 57.943 56.287 -0.013 0.000 0.935 113 K CB -0.180 32.306 32.500 -0.023 0.000 0.728 113 K HN 0.529 nan 8.250 nan 0.000 0.452 114 N N -0.182 118.485 118.700 -0.055 0.000 2.461 114 N HA -0.015 4.725 4.740 -0.000 0.000 0.188 114 N C 0.930 176.325 175.510 -0.192 0.000 1.134 114 N CA 0.960 53.978 53.050 -0.052 0.000 0.878 114 N CB 0.361 38.817 38.487 -0.052 0.000 0.972 114 N HN 0.226 nan 8.380 nan 0.000 0.456 115 G N -0.609 107.875 108.800 -0.527 0.000 2.179 115 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 115 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 115 G C 0.057 174.722 174.900 -0.392 0.000 0.977 115 G CA 0.529 45.078 45.100 -0.919 0.000 0.641 115 G HN 0.901 nan 8.290 nan 0.000 0.533 116 S N -0.892 114.667 115.700 -0.235 0.000 2.616 116 S HA 0.632 5.101 4.470 -0.000 0.000 0.277 116 S C 0.649 175.177 174.600 -0.121 0.000 1.234 116 S CA -0.224 57.891 58.200 -0.141 0.000 1.028 116 S CB 1.855 64.997 63.200 -0.097 0.000 0.988 116 S HN 0.780 nan 8.310 nan 0.000 0.522 117 C N 2.936 122.188 119.300 -0.080 0.000 2.644 117 C HA 0.360 4.820 4.460 -0.000 0.000 0.417 117 C C 1.097 176.053 174.990 -0.058 0.000 1.304 117 C CA -0.516 58.470 59.018 -0.053 0.000 2.035 117 C CB -0.515 27.208 27.740 -0.028 0.000 2.673 117 C HN 0.812 nan 8.230 nan 0.000 0.602 118 K N 1.676 122.045 120.400 -0.051 0.000 2.154 118 K HA 0.345 4.665 4.320 -0.000 0.000 0.264 118 K C 0.158 176.703 176.600 -0.093 0.000 1.008 118 K CA -0.377 55.867 56.287 -0.071 0.000 0.937 118 K CB 0.778 33.238 32.500 -0.067 0.000 1.002 118 K HN 0.609 nan 8.250 nan 0.000 0.469 119 R N 0.396 120.810 120.500 -0.143 0.000 2.349 119 R HA 0.082 4.422 4.340 -0.000 0.000 0.299 119 R C 1.292 177.377 176.300 -0.358 0.000 1.027 119 R CA 0.136 56.100 56.100 -0.226 0.000 0.958 119 R CB 0.877 31.038 30.300 -0.232 0.000 1.047 119 R HN 0.874 nan 8.270 nan 0.000 0.468 120 G N 5.005 113.497 108.800 -0.512 0.000 2.732 120 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.222 120 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.222 120 G C -1.045 173.261 174.900 -0.991 0.000 1.203 120 G CA 0.804 45.434 45.100 -0.784 0.000 0.780 120 G HN 0.602 nan 8.290 nan 0.000 0.621 121 P HA -0.083 nan 4.420 nan 0.000 0.218 121 P C 1.698 178.825 177.300 -0.288 0.000 1.146 121 P CA 1.025 63.803 63.100 -0.537 0.000 0.813 121 P CB 0.060 31.549 31.700 -0.351 0.000 0.778 122 R N -1.082 119.237 120.500 -0.302 0.000 2.310 122 R HA 0.119 4.459 4.340 -0.000 0.000 0.202 122 R C 0.927 177.025 176.300 -0.335 0.000 0.933 122 R CA 0.508 56.487 56.100 -0.201 0.000 1.054 122 R CB -1.370 28.862 30.300 -0.112 0.000 0.985 122 R HN 0.303 nan 8.270 nan 0.000 0.489 123 T N -0.510 113.813 114.554 -0.384 0.000 2.913 123 T HA 0.428 4.778 4.350 -0.000 0.000 0.287 123 T C -0.045 174.347 174.700 -0.514 0.000 1.008 123 T CA -0.379 61.565 62.100 -0.261 0.000 1.067 123 T CB 1.652 70.549 68.868 0.049 0.000 0.996 123 T HN 0.153 nan 8.240 nan 0.000 0.513 124 H N 0.021 119.097 119.070 0.011 0.000 3.064 124 H HA 0.208 4.764 4.556 -0.000 0.000 0.352 124 H C -1.120 174.109 175.328 -0.166 0.000 1.260 124 H CA -0.649 55.428 56.048 0.049 0.000 1.160 124 H CB 0.762 30.571 29.762 0.079 0.000 1.879 124 H HN 0.635 nan 8.280 nan 0.000 0.544 125 Y N 0.448 120.807 120.300 0.099 0.000 2.702 125 Y HA 0.210 4.760 4.550 -0.000 0.000 0.336 125 Y C 1.712 177.593 175.900 -0.033 0.000 1.235 125 Y CA 2.414 60.485 58.100 -0.048 0.000 1.492 125 Y CB 0.355 38.890 38.460 0.125 0.000 1.308 125 Y HN 1.030 nan 8.280 nan 0.000 0.589 126 G N 1.715 110.571 108.800 0.093 0.000 2.195 126 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.224 126 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.224 126 G C -0.028 174.848 174.900 -0.039 0.000 0.990 126 G CA -0.271 44.848 45.100 0.031 0.000 0.639 126 G HN 0.546 nan 8.290 nan 0.000 0.514 127 Q N -0.130 119.613 119.800 -0.094 0.000 2.214 127 Q HA 0.598 4.938 4.340 -0.000 0.000 0.251 127 Q C 0.880 176.758 176.000 -0.203 0.000 0.936 127 Q CA -0.574 55.155 55.803 -0.125 0.000 0.894 127 Q CB 1.412 30.079 28.738 -0.118 0.000 1.252 127 Q HN 0.214 nan 8.270 nan 0.000 0.448 128 K N 0.735 121.013 120.400 -0.203 0.000 2.296 128 K HA -0.020 4.300 4.320 -0.000 0.000 0.200 128 K C 1.710 178.117 176.600 -0.321 0.000 1.048 128 K CA 0.766 56.882 56.287 -0.284 0.000 0.966 128 K CB 0.064 32.421 32.500 -0.237 0.000 0.754 128 K HN 0.682 nan 8.250 nan 0.000 0.466 129 A N 1.908 124.578 122.820 -0.249 0.000 2.024 129 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 129 A C 1.971 179.399 177.584 -0.261 0.000 1.164 129 A CA 1.304 53.196 52.037 -0.241 0.000 0.643 129 A CB -0.697 18.211 19.000 -0.152 0.000 0.806 129 A HN 0.485 nan 8.150 nan 0.000 0.451 130 I N -3.223 117.196 120.570 -0.252 0.000 3.875 130 I HA 0.331 4.501 4.170 -0.000 0.000 0.329 130 I C -0.344 175.737 176.117 -0.058 0.000 1.295 130 I CA -0.221 61.010 61.300 -0.114 0.000 1.129 130 I CB -0.052 37.718 38.000 -0.384 0.000 1.008 130 I HN -0.017 nan 8.210 nan 0.000 0.413 131 L N 1.996 123.012 121.223 -0.344 0.000 2.264 131 L HA 0.502 4.842 4.340 -0.000 0.000 0.289 131 L C -0.962 175.700 176.870 -0.347 0.000 1.044 131 L CA -0.288 54.365 54.840 -0.311 0.000 0.807 131 L CB 0.762 42.365 42.059 -0.760 0.000 1.192 131 L HN 0.009 nan 8.230 nan 0.000 0.425 132 F N 3.331 123.369 119.950 0.146 0.000 2.561 132 F HA 0.620 5.147 4.527 -0.000 0.000 0.321 132 F C -0.171 175.811 175.800 0.302 0.000 1.065 132 F CA -0.705 57.432 58.000 0.228 0.000 0.934 132 F CB 1.873 41.039 39.000 0.276 0.000 1.215 132 F HN 0.167 nan 8.300 nan 0.000 0.471 133 L N 4.449 125.966 121.223 0.489 0.000 2.372 133 L HA 0.436 4.776 4.340 -0.000 0.000 0.273 133 L C -2.551 174.533 176.870 0.357 0.000 0.989 133 L CA -1.943 53.114 54.840 0.361 0.000 0.841 133 L CB 1.907 44.138 42.059 0.286 0.000 1.225 133 L HN 0.278 nan 8.230 nan 0.000 0.414 134 P HA 0.267 nan 4.420 nan 0.000 0.280 134 P C -1.113 176.298 177.300 0.185 0.000 1.244 134 P CA -0.186 63.066 63.100 0.253 0.000 0.784 134 P CB 1.390 33.230 31.700 0.232 0.000 0.913 135 L N 5.291 126.620 121.223 0.176 0.000 2.356 135 L HA 0.456 4.796 4.340 -0.000 0.000 0.277 135 L C -2.187 174.730 176.870 0.078 0.000 0.996 135 L CA -2.670 52.241 54.840 0.118 0.000 0.822 135 L CB 2.535 44.675 42.059 0.134 0.000 1.256 135 L HN 0.178 nan 8.230 nan 0.000 0.413 136 P HA 0.085 nan 4.420 nan 0.000 0.276 136 P C -0.102 177.206 177.300 0.014 0.000 1.230 136 P CA -0.199 62.922 63.100 0.035 0.000 0.776 136 P CB 1.417 33.133 31.700 0.027 0.000 0.888 137 V N 0.000 119.914 119.914 0.001 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 137 V CB 0.000 31.802 31.823 -0.034 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556