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 3fjc_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQWQLSAES 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 0.000 175.816 175.800 0.027 0.000 0.967 1 F CA 0.000 58.017 58.000 0.028 0.000 1.383 1 F CB 0.000 39.012 39.000 0.019 0.000 1.145 2 N N 3.196 121.901 118.700 0.008 0.000 2.430 2 N HA 0.450 5.190 4.740 0.000 0.000 0.265 2 N C -0.565 174.863 175.510 -0.136 0.000 1.100 2 N CA 0.180 53.209 53.050 -0.035 0.000 0.961 2 N CB 1.510 40.003 38.487 0.009 0.000 1.075 2 N HN 0.311 nan 8.380 nan 0.000 0.478 3 L N 3.722 124.838 121.223 -0.178 0.000 2.331 3 L HA 0.552 4.892 4.340 0.000 0.000 0.275 3 L C -1.862 174.939 176.870 -0.114 0.000 1.022 3 L CA -1.853 52.864 54.840 -0.205 0.000 0.812 3 L CB 1.636 43.524 42.059 -0.285 0.000 1.257 3 L HN 0.266 nan 8.230 nan 0.000 0.435 4 P HA 0.296 nan 4.420 nan 0.000 0.276 4 P C -2.605 174.648 177.300 -0.079 0.000 1.244 4 P CA -1.088 61.968 63.100 -0.074 0.000 0.801 4 P CB 0.163 31.825 31.700 -0.063 0.000 1.006 5 P HA 0.339 nan 4.420 nan 0.000 0.289 5 P C 0.127 177.374 177.300 -0.089 0.000 1.299 5 P CA 0.279 63.337 63.100 -0.070 0.000 0.766 5 P CB -0.027 31.644 31.700 -0.048 0.000 1.226 6 G N 0.093 108.838 108.800 -0.092 0.000 2.733 6 G HA2 -0.046 3.914 3.960 0.000 0.000 0.686 6 G HA3 -0.046 3.914 3.960 0.000 0.000 0.686 6 G C -0.711 174.059 174.900 -0.218 0.000 1.373 6 G CA -0.151 44.884 45.100 -0.108 0.000 0.838 6 G HN 1.060 nan 8.290 nan 0.000 0.588 7 N N -1.850 116.710 118.700 -0.234 0.000 3.201 7 N HA 0.720 5.461 4.740 0.000 0.000 0.344 7 N C 0.003 175.294 175.510 -0.364 0.000 1.465 7 N CA -0.871 51.923 53.050 -0.427 0.000 0.731 7 N CB 0.560 38.918 38.487 -0.215 0.000 1.677 7 N HN 0.493 nan 8.380 nan 0.000 0.631 8 Y N -1.016 119.318 120.300 0.055 0.000 2.636 8 Y HA 0.464 5.014 4.550 0.000 0.000 0.260 8 Y C 1.223 177.159 175.900 0.060 0.000 1.177 8 Y CA -0.699 57.441 58.100 0.067 0.000 1.209 8 Y CB -0.097 38.411 38.460 0.079 0.000 1.166 8 Y HN 0.418 nan 8.280 nan 0.000 0.531 9 K N 1.132 121.608 120.400 0.127 0.000 2.020 9 K HA -0.136 4.184 4.320 0.000 0.000 0.212 9 K C 0.403 177.060 176.600 0.095 0.000 1.050 9 K CA 1.478 57.822 56.287 0.095 0.000 0.929 9 K CB 0.029 32.560 32.500 0.051 0.000 0.714 9 K HN 0.241 nan 8.250 nan 0.000 0.443 10 K N 0.489 120.944 120.400 0.092 0.000 2.221 10 K HA 0.302 4.622 4.320 0.000 0.000 0.243 10 K C -2.592 174.071 176.600 0.106 0.000 0.968 10 K CA -2.276 54.060 56.287 0.082 0.000 0.846 10 K CB 1.509 34.044 32.500 0.059 0.000 1.141 10 K HN -0.095 nan 8.250 nan 0.000 0.434 11 P HA 0.161 nan 4.420 nan 0.000 0.274 11 P C -1.146 176.228 177.300 0.123 0.000 1.237 11 P CA -0.187 62.977 63.100 0.107 0.000 0.793 11 P CB 0.935 32.673 31.700 0.064 0.000 0.977 12 K N 0.324 120.827 120.400 0.171 0.000 2.495 12 K HA 0.572 4.892 4.320 0.000 0.000 0.268 12 K C -0.775 175.991 176.600 0.277 0.000 1.008 12 K CA -0.891 55.512 56.287 0.193 0.000 0.882 12 K CB 1.633 34.247 32.500 0.189 0.000 1.443 12 K HN 0.333 nan 8.250 nan 0.000 0.447 13 L N 2.251 123.653 121.223 0.299 0.000 2.309 13 L HA 0.473 4.813 4.340 0.000 0.000 0.282 13 L C -0.618 176.524 176.870 0.453 0.000 1.036 13 L CA -0.873 54.230 54.840 0.439 0.000 0.806 13 L CB 0.886 43.223 42.059 0.463 0.000 1.220 13 L HN 0.333 nan 8.230 nan 0.000 0.429 14 L N 3.739 125.241 121.223 0.466 0.000 2.288 14 L HA 0.286 4.626 4.340 0.000 0.000 0.283 14 L C -0.734 176.423 176.870 0.478 0.000 1.072 14 L CA -0.417 54.619 54.840 0.327 0.000 0.862 14 L CB 0.233 42.233 42.059 -0.099 0.000 1.245 14 L HN 0.462 nan 8.230 nan 0.000 0.432 15 Y N 3.612 124.066 120.300 0.256 0.000 2.365 15 Y HA 0.209 4.759 4.550 0.000 0.000 0.340 15 Y C 0.057 175.919 175.900 -0.064 0.000 1.016 15 Y CA -0.444 57.627 58.100 -0.048 0.000 1.196 15 Y CB 1.071 39.434 38.460 -0.162 0.000 1.167 15 Y HN 0.569 nan 8.280 nan 0.000 0.509 16 C N 7.036 125.874 119.300 -0.770 0.000 2.265 16 C HA 0.269 4.729 4.460 0.000 0.000 0.332 16 C C 1.520 175.878 174.990 -1.054 0.000 1.248 16 C CA 0.206 58.600 59.018 -1.040 0.000 1.727 16 C CB -1.238 25.936 27.740 -0.943 0.000 2.348 16 C HN 1.059 nan 8.230 nan 0.000 0.519 17 S N 4.171 119.418 115.700 -0.755 0.000 2.447 17 S HA -0.174 4.296 4.470 0.000 0.000 0.233 17 S C 1.651 176.019 174.600 -0.387 0.000 1.006 17 S CA 1.570 59.488 58.200 -0.470 0.000 0.957 17 S CB -0.492 62.557 63.200 -0.251 0.000 0.773 17 S HN 0.889 nan 8.310 nan 0.000 0.507 18 N N 2.605 121.046 118.700 -0.431 0.000 2.069 18 N HA -0.041 4.699 4.740 0.000 0.000 0.191 18 N C 1.431 176.832 175.510 -0.182 0.000 1.031 18 N CA 1.917 54.793 53.050 -0.290 0.000 0.852 18 N CB -0.762 37.543 38.487 -0.304 0.000 1.018 18 N HN 0.545 nan 8.380 nan 0.000 0.423 19 G N -3.131 105.579 108.800 -0.151 0.000 3.443 19 G HA2 0.361 4.321 3.960 0.000 0.000 0.252 19 G HA3 0.361 4.321 3.960 0.000 0.000 0.252 19 G C 0.570 175.313 174.900 -0.263 0.000 1.015 19 G CA 0.226 45.318 45.100 -0.013 0.000 0.891 19 G HN 0.584 nan 8.290 nan 0.000 0.510 20 G N 0.285 108.822 108.800 -0.438 0.000 2.147 20 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 20 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 20 G C -0.021 174.501 174.900 -0.629 0.000 1.005 20 G CA 0.303 45.039 45.100 -0.607 0.000 0.713 20 G HN 0.731 nan 8.290 nan 0.000 0.515 21 H N -1.052 117.729 119.070 -0.482 0.000 2.472 21 H HA 0.635 5.191 4.556 0.000 0.000 0.335 21 H C 0.093 175.248 175.328 -0.289 0.000 1.136 21 H CA -0.558 55.352 56.048 -0.231 0.000 1.264 21 H CB 0.632 30.344 29.762 -0.084 0.000 1.486 21 H HN 0.147 nan 8.280 nan 0.000 0.517 22 F N 1.696 121.792 119.950 0.244 0.000 2.411 22 F HA 0.130 4.657 4.527 0.000 0.000 0.350 22 F C 0.207 176.191 175.800 0.307 0.000 1.114 22 F CA -0.876 57.297 58.000 0.288 0.000 1.135 22 F CB 0.588 39.748 39.000 0.266 0.000 1.120 22 F HN 0.304 nan 8.300 nan 0.000 0.495 23 L N 5.240 126.758 121.223 0.493 0.000 2.513 23 L HA 0.174 4.515 4.340 0.000 0.000 0.272 23 L C 0.066 177.323 176.870 0.645 0.000 1.187 23 L CA 0.582 55.685 54.840 0.437 0.000 0.895 23 L CB -0.076 42.073 42.059 0.149 0.000 1.147 23 L HN 0.710 nan 8.230 nan 0.000 0.483 24 R N 5.337 126.113 120.500 0.461 0.000 2.795 24 R HA 0.726 5.066 4.340 0.000 0.000 0.275 24 R C -1.662 174.807 176.300 0.282 0.000 0.981 24 R CA -0.845 55.459 56.100 0.339 0.000 0.917 24 R CB 1.465 31.899 30.300 0.225 0.000 1.202 24 R HN 0.743 nan 8.270 nan 0.000 0.469 25 I N 5.072 125.712 120.570 0.116 0.000 2.571 25 I HA 0.266 4.436 4.170 0.000 0.000 0.286 25 I C -1.124 174.925 176.117 -0.113 0.000 1.134 25 I CA -0.809 60.526 61.300 0.057 0.000 1.052 25 I CB 1.341 39.421 38.000 0.132 0.000 1.237 25 I HN 0.599 nan 8.210 nan 0.000 0.435 26 L N 8.064 129.202 121.223 -0.142 0.000 2.472 26 L HA 0.310 4.650 4.340 0.000 0.000 0.260 26 L C -1.543 175.154 176.870 -0.289 0.000 1.209 26 L CA -1.359 53.283 54.840 -0.330 0.000 0.817 26 L CB 0.026 41.971 42.059 -0.190 0.000 1.106 26 L HN 0.431 nan 8.230 nan 0.000 0.479 27 P HA -0.177 nan 4.420 nan 0.000 0.218 27 P C 0.720 177.968 177.300 -0.087 0.000 1.148 27 P CA 1.205 64.194 63.100 -0.185 0.000 0.822 27 P CB 0.003 31.611 31.700 -0.154 0.000 0.784 28 D N -1.740 118.615 120.400 -0.074 0.000 2.348 28 D HA -0.017 4.623 4.640 0.000 0.000 0.216 28 D C 1.491 177.794 176.300 0.005 0.000 0.970 28 D CA 1.264 55.248 54.000 -0.026 0.000 0.889 28 D CB -0.976 39.811 40.800 -0.022 0.000 0.912 28 D HN 0.275 nan 8.370 nan 0.000 0.524 29 G N -0.880 107.920 108.800 -0.000 0.000 2.184 29 G HA2 -0.224 3.736 3.960 0.000 0.000 0.206 29 G HA3 -0.224 3.736 3.960 0.000 0.000 0.206 29 G C 0.339 175.285 174.900 0.077 0.000 0.995 29 G CA 0.207 45.341 45.100 0.056 0.000 0.651 29 G HN 0.647 nan 8.290 nan 0.000 0.511 30 T N 0.738 115.316 114.554 0.040 0.000 2.901 30 T HA 0.514 4.864 4.350 0.000 0.000 0.301 30 T C 0.333 175.071 174.700 0.062 0.000 1.012 30 T CA 0.255 62.386 62.100 0.051 0.000 1.135 30 T CB 1.048 69.931 68.868 0.025 0.000 0.936 30 T HN 0.672 nan 8.240 nan 0.000 0.539 31 V N 6.951 126.915 119.914 0.083 0.000 2.459 31 V HA 0.594 4.714 4.120 0.000 0.000 0.295 31 V C -0.080 176.061 176.094 0.078 0.000 1.029 31 V CA -0.606 61.756 62.300 0.104 0.000 0.874 31 V CB 1.614 33.502 31.823 0.108 0.000 0.985 31 V HN 1.093 nan 8.190 nan 0.000 0.438 32 D N 3.154 123.613 120.400 0.097 0.000 3.376 32 D HA 0.529 5.169 4.640 0.000 0.000 0.344 32 D C -0.388 175.977 176.300 0.108 0.000 1.428 32 D CA -0.173 53.866 54.000 0.065 0.000 0.949 32 D CB 1.608 42.432 40.800 0.040 0.000 1.451 32 D HN 0.731 nan 8.370 nan 0.000 0.578 33 G N -1.348 107.496 108.800 0.074 0.000 2.620 33 G HA2 0.536 4.496 3.960 0.000 0.000 0.301 33 G HA3 0.536 4.496 3.960 0.000 0.000 0.301 33 G C -1.402 173.646 174.900 0.248 0.000 1.347 33 G CA -0.391 44.806 45.100 0.162 0.000 0.971 33 G HN 0.529 nan 8.290 nan 0.000 0.488 34 T N -0.463 114.303 114.554 0.353 0.000 2.900 34 T HA 0.452 4.802 4.350 0.000 0.000 0.295 34 T C 0.780 175.731 174.700 0.419 0.000 1.044 34 T CA -0.681 61.624 62.100 0.343 0.000 0.995 34 T CB 1.609 70.618 68.868 0.234 0.000 1.072 34 T HN 0.416 nan 8.240 nan 0.000 0.473 35 R N 1.256 121.927 120.500 0.285 0.000 2.300 35 R HA 0.156 4.496 4.340 0.000 0.000 0.199 35 R C -0.230 176.242 176.300 0.288 0.000 0.920 35 R CA -0.112 56.160 56.100 0.286 0.000 1.046 35 R CB 0.151 30.482 30.300 0.053 0.000 0.984 35 R HN 0.520 nan 8.270 nan 0.000 0.493 36 D N 1.060 121.563 120.400 0.171 0.000 2.352 36 D HA 0.043 4.683 4.640 0.000 0.000 0.245 36 D C 0.719 176.966 176.300 -0.087 0.000 1.224 36 D CA -0.019 54.011 54.000 0.050 0.000 0.879 36 D CB 0.718 41.541 40.800 0.038 0.000 1.057 36 D HN -0.091 nan 8.370 nan 0.000 0.491 37 R N 1.818 122.202 120.500 -0.192 0.000 2.280 37 R HA -0.057 4.283 4.340 0.000 0.000 0.207 37 R C 1.646 177.802 176.300 -0.239 0.000 1.043 37 R CA 0.880 56.742 56.100 -0.396 0.000 1.006 37 R CB 0.002 30.085 30.300 -0.361 0.000 0.885 37 R HN 0.480 nan 8.270 nan 0.000 0.467 38 S N -0.036 115.579 115.700 -0.141 0.000 2.562 38 S HA -0.052 4.418 4.470 0.000 0.000 0.221 38 S C 0.655 175.184 174.600 -0.118 0.000 0.975 38 S CA -0.218 57.915 58.200 -0.112 0.000 0.918 38 S CB 0.024 63.181 63.200 -0.071 0.000 0.772 38 S HN 0.113 nan 8.310 nan 0.000 0.531 39 D N 1.661 121.991 120.400 -0.117 0.000 2.488 39 D HA -0.001 4.639 4.640 0.000 0.000 0.238 39 D C 0.430 176.620 176.300 -0.184 0.000 1.138 39 D CA 0.293 54.230 54.000 -0.104 0.000 0.873 39 D CB 0.723 41.500 40.800 -0.038 0.000 1.183 39 D HN 0.230 nan 8.370 nan 0.000 0.458 40 Q N 2.086 121.710 119.800 -0.292 0.000 2.360 40 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 40 Q C -0.025 175.599 176.000 -0.627 0.000 0.915 40 Q CA 0.400 55.932 55.803 -0.451 0.000 0.943 40 Q CB 0.108 28.544 28.738 -0.503 0.000 1.064 40 Q HN 0.529 nan 8.270 nan 0.000 0.511 41 H N -0.153 118.828 119.070 -0.147 0.000 2.528 41 H HA 0.252 4.808 4.556 0.000 0.000 0.256 41 H C 1.102 176.266 175.328 -0.272 0.000 1.204 41 H CA -0.080 55.837 56.048 -0.219 0.000 0.955 41 H CB 0.076 29.745 29.762 -0.154 0.000 1.817 41 H HN 0.143 nan 8.280 nan 0.000 0.579 42 I N -3.240 117.204 120.570 -0.210 0.000 4.338 42 I HA 0.274 4.444 4.170 0.000 0.000 0.329 42 I C -0.468 175.500 176.117 -0.247 0.000 1.378 42 I CA -0.468 60.751 61.300 -0.135 0.000 1.170 42 I CB 0.527 38.562 38.000 0.059 0.000 1.206 42 I HN -0.097 nan 8.210 nan 0.000 0.432 43 Q N 1.719 121.314 119.800 -0.341 0.000 2.288 43 Q HA 0.391 4.731 4.340 0.000 0.000 0.258 43 Q C -1.750 174.025 176.000 -0.375 0.000 0.957 43 Q CA 0.691 56.364 55.803 -0.218 0.000 0.919 43 Q CB 0.629 29.269 28.738 -0.163 0.000 1.185 43 Q HN 0.366 nan 8.270 nan 0.000 0.408 44 W N 1.158 122.453 121.300 -0.008 0.000 2.761 44 W HA 0.492 5.153 4.660 0.000 0.000 0.340 44 W C -0.333 176.172 176.519 -0.024 0.000 1.072 44 W CA -0.909 56.413 57.345 -0.038 0.000 1.215 44 W CB 1.618 31.041 29.460 -0.062 0.000 1.420 44 W HN 0.337 nan 8.180 nan 0.000 0.519 45 Q N 2.325 122.253 119.800 0.215 0.000 2.357 45 Q HA 0.555 4.895 4.340 0.000 0.000 0.266 45 Q C -1.661 174.412 176.000 0.122 0.000 1.021 45 Q CA -0.436 55.448 55.803 0.136 0.000 0.784 45 Q CB 1.014 29.792 28.738 0.066 0.000 1.243 45 Q HN 0.464 nan 8.270 nan 0.000 0.465 46 L N 2.240 123.524 121.223 0.101 0.000 2.360 46 L HA 0.759 5.100 4.340 0.000 0.000 0.271 46 L C -0.232 176.542 176.870 -0.161 0.000 1.057 46 L CA 0.006 54.822 54.840 -0.040 0.000 0.803 46 L CB 1.875 43.870 42.059 -0.107 0.000 1.207 46 L HN 0.851 nan 8.230 nan 0.000 0.445 47 S N 0.297 115.848 115.700 -0.248 0.000 2.541 47 S HA 0.904 5.374 4.470 0.000 0.000 0.271 47 S C -0.949 173.486 174.600 -0.275 0.000 1.133 47 S CA -0.824 57.263 58.200 -0.189 0.000 0.876 47 S CB 1.716 64.974 63.200 0.097 0.000 1.105 47 S HN 0.763 nan 8.310 nan 0.000 0.470 48 A N 1.146 123.863 122.820 -0.171 0.000 2.276 48 A HA 0.702 5.022 4.320 0.000 0.000 0.316 48 A C 0.719 178.327 177.584 0.041 0.000 1.229 48 A CA -0.472 51.527 52.037 -0.063 0.000 0.851 48 A CB 0.877 19.966 19.000 0.148 0.000 1.165 48 A HN 0.951 nan 8.150 nan 0.000 0.513 49 E N 2.255 122.443 120.200 -0.019 0.000 2.013 49 E HA 0.079 4.429 4.350 0.000 0.000 0.196 49 E C 0.592 177.215 176.600 0.038 0.000 0.964 49 E CA 1.530 57.943 56.400 0.022 0.000 0.854 49 E CB -0.053 29.587 29.700 -0.100 0.000 0.816 49 E HN 0.575 nan 8.360 nan 0.000 0.489 50 S N -0.432 115.280 115.700 0.020 0.000 2.722 50 S HA 0.429 4.899 4.470 0.000 0.000 0.292 50 S C -0.692 173.967 174.600 0.098 0.000 1.135 50 S CA -0.766 57.469 58.200 0.058 0.000 1.003 50 S CB 1.690 64.918 63.200 0.046 0.000 1.067 50 S HN 0.204 nan 8.310 nan 0.000 0.546 51 V N 1.928 121.929 119.914 0.145 0.000 2.557 51 V HA 0.328 4.449 4.120 0.000 0.000 0.301 51 V C 1.506 177.730 176.094 0.216 0.000 1.026 51 V CA 1.467 63.885 62.300 0.197 0.000 1.137 51 V CB -0.379 31.601 31.823 0.262 0.000 0.917 51 V HN 1.286 nan 8.190 nan 0.000 0.484 52 G N 3.721 112.582 108.800 0.102 0.000 2.199 52 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 52 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 52 G C 0.018 174.944 174.900 0.043 0.000 0.982 52 G CA 0.246 45.343 45.100 -0.005 0.000 0.632 52 G HN 0.694 nan 8.290 nan 0.000 0.529 53 E N -0.123 120.104 120.200 0.045 0.000 2.191 53 E HA 0.627 4.978 4.350 0.000 0.000 0.274 53 E C 0.070 176.617 176.600 -0.088 0.000 0.948 53 E CA -0.399 55.985 56.400 -0.028 0.000 0.802 53 E CB 2.717 32.368 29.700 -0.082 0.000 1.137 53 E HN 0.851 nan 8.360 nan 0.000 0.397 54 V N -0.528 119.314 119.914 -0.119 0.000 3.114 54 V HA 0.534 4.654 4.120 0.000 0.000 0.308 54 V C -1.537 174.436 176.094 -0.201 0.000 1.168 54 V CA -0.981 61.209 62.300 -0.184 0.000 1.015 54 V CB 1.172 32.920 31.823 -0.126 0.000 1.050 54 V HN 0.547 nan 8.190 nan 0.000 0.433 55 Y N 1.638 121.950 120.300 0.021 0.000 2.387 55 Y HA 0.773 5.323 4.550 0.000 0.000 0.336 55 Y C 0.165 176.116 175.900 0.085 0.000 1.067 55 Y CA -1.160 57.022 58.100 0.137 0.000 1.114 55 Y CB 1.998 40.573 38.460 0.191 0.000 1.208 55 Y HN 0.580 nan 8.280 nan 0.000 0.458 56 I N 3.747 124.476 120.570 0.266 0.000 2.437 56 I HA 0.302 4.472 4.170 0.000 0.000 0.279 56 I C -0.585 175.664 176.117 0.220 0.000 1.028 56 I CA -0.652 60.663 61.300 0.026 0.000 1.142 56 I CB 1.049 38.779 38.000 -0.451 0.000 1.266 56 I HN 0.401 nan 8.210 nan 0.000 0.461 57 K N 4.199 124.722 120.400 0.206 0.000 2.182 57 K HA 0.419 4.739 4.320 0.000 0.000 0.262 57 K C -0.149 176.503 176.600 0.085 0.000 0.957 57 K CA -0.390 55.885 56.287 -0.020 0.000 0.842 57 K CB 1.779 33.964 32.500 -0.526 0.000 1.099 57 K HN 0.472 nan 8.250 nan 0.000 0.438 58 S N 1.861 117.479 115.700 -0.137 0.000 2.510 58 S HA -0.004 4.466 4.470 0.000 0.000 0.279 58 S C 1.209 175.629 174.600 -0.299 0.000 1.284 58 S CA -0.217 57.685 58.200 -0.497 0.000 1.059 58 S CB 0.587 63.441 63.200 -0.578 0.000 0.901 58 S HN 0.740 nan 8.310 nan 0.000 0.491 59 T N 1.679 116.070 114.554 -0.272 0.000 3.055 59 T HA 0.042 4.392 4.350 0.000 0.000 0.265 59 T C 1.289 175.897 174.700 -0.154 0.000 1.111 59 T CA 0.858 62.856 62.100 -0.170 0.000 1.118 59 T CB -0.133 68.661 68.868 -0.124 0.000 0.909 59 T HN 0.635 nan 8.240 nan 0.000 0.501 60 E N 1.887 121.981 120.200 -0.177 0.000 2.276 60 E HA 0.004 4.354 4.350 0.000 0.000 0.193 60 E C 1.993 178.560 176.600 -0.055 0.000 0.983 60 E CA 1.226 57.559 56.400 -0.112 0.000 0.861 60 E CB -0.026 29.603 29.700 -0.118 0.000 0.817 60 E HN 0.692 nan 8.360 nan 0.000 0.485 61 T N -5.067 109.435 114.554 -0.085 0.000 2.975 61 T HA 0.344 4.694 4.350 0.000 0.000 0.261 61 T C 1.543 176.189 174.700 -0.090 0.000 0.984 61 T CA 0.380 62.440 62.100 -0.067 0.000 0.911 61 T CB 0.576 69.402 68.868 -0.070 0.000 1.127 61 T HN 0.249 nan 8.240 nan 0.000 0.514 62 G N 1.559 110.274 108.800 -0.142 0.000 2.184 62 G HA2 -0.273 3.687 3.960 0.000 0.000 0.264 62 G HA3 -0.273 3.687 3.960 0.000 0.000 0.264 62 G C -0.066 174.697 174.900 -0.229 0.000 0.975 62 G CA 0.277 45.270 45.100 -0.178 0.000 0.642 62 G HN 0.713 nan 8.290 nan 0.000 0.536 63 Q N -0.639 119.069 119.800 -0.154 0.000 2.373 63 Q HA 0.509 4.849 4.340 0.000 0.000 0.255 63 Q C -0.507 175.425 176.000 -0.113 0.000 0.980 63 Q CA -0.155 55.609 55.803 -0.064 0.000 0.882 63 Q CB 0.596 29.337 28.738 0.004 0.000 1.249 63 Q HN 0.435 nan 8.270 nan 0.000 0.438 64 Y N 0.939 121.281 120.300 0.070 0.000 2.342 64 Y HA 0.229 4.779 4.550 0.000 0.000 0.334 64 Y C -0.008 175.949 175.900 0.094 0.000 1.067 64 Y CA -0.861 57.306 58.100 0.111 0.000 1.128 64 Y CB 0.815 39.316 38.460 0.068 0.000 1.200 64 Y HN 0.498 nan 8.280 nan 0.000 0.464 65 L N 3.298 124.683 121.223 0.270 0.000 2.456 65 L HA 0.559 4.899 4.340 0.000 0.000 0.272 65 L C -0.203 176.773 176.870 0.176 0.000 1.189 65 L CA 0.282 55.187 54.840 0.109 0.000 0.846 65 L CB -0.093 41.846 42.059 -0.200 0.000 1.111 65 L HN 0.744 nan 8.230 nan 0.000 0.475 66 A N 6.069 128.873 122.820 -0.026 0.000 2.587 66 A HA 0.729 5.050 4.320 0.000 0.000 0.293 66 A C -1.241 176.350 177.584 0.012 0.000 1.087 66 A CA -0.664 51.309 52.037 -0.108 0.000 0.692 66 A CB 1.387 19.993 19.000 -0.656 0.000 1.291 66 A HN 0.766 nan 8.150 nan 0.000 0.407 67 M N 2.216 121.922 119.600 0.176 0.000 2.259 67 M HA 0.444 4.924 4.480 0.000 0.000 0.304 67 M C -1.189 175.359 176.300 0.413 0.000 1.019 67 M CA -0.580 54.912 55.300 0.320 0.000 0.922 67 M CB 1.365 34.170 32.600 0.342 0.000 1.600 67 M HN 0.951 nan 8.290 nan 0.000 0.433 68 D N 2.068 122.722 120.400 0.424 0.000 2.447 68 D HA 0.199 4.839 4.640 0.000 0.000 0.265 68 D C 1.023 177.477 176.300 0.257 0.000 1.250 68 D CA -0.031 54.167 54.000 0.330 0.000 1.046 68 D CB 0.257 41.130 40.800 0.121 0.000 1.095 68 D HN 0.690 nan 8.370 nan 0.000 0.555 69 T N -4.096 110.598 114.554 0.233 0.000 3.051 69 T HA -0.100 4.251 4.350 0.000 0.000 0.269 69 T C 0.685 175.481 174.700 0.159 0.000 1.127 69 T CA 0.723 62.946 62.100 0.205 0.000 1.107 69 T CB -0.255 68.740 68.868 0.211 0.000 0.898 69 T HN 0.343 nan 8.240 nan 0.000 0.517 70 D N 0.870 121.298 120.400 0.046 0.000 2.369 70 D HA 0.238 4.879 4.640 0.000 0.000 0.211 70 D C 1.562 177.625 176.300 -0.395 0.000 1.077 70 D CA 0.660 54.622 54.000 -0.063 0.000 0.842 70 D CB 0.293 41.060 40.800 -0.054 0.000 0.947 70 D HN 0.603 nan 8.370 nan 0.000 0.509 71 G N 1.023 109.551 108.800 -0.454 0.000 2.136 71 G HA2 -0.219 3.741 3.960 0.000 0.000 0.242 71 G HA3 -0.219 3.741 3.960 0.000 0.000 0.242 71 G C 0.154 174.862 174.900 -0.320 0.000 0.989 71 G CA -0.273 44.364 45.100 -0.772 0.000 0.682 71 G HN 0.209 nan 8.290 nan 0.000 0.522 72 L N 0.504 121.660 121.223 -0.113 0.000 2.325 72 L HA 0.575 4.915 4.340 0.000 0.000 0.279 72 L C 1.116 178.078 176.870 0.153 0.000 1.054 72 L CA -0.589 54.246 54.840 -0.008 0.000 0.804 72 L CB 1.300 43.356 42.059 -0.005 0.000 1.200 72 L HN 0.079 nan 8.230 nan 0.000 0.436 73 L N 4.009 125.314 121.223 0.137 0.000 2.395 73 L HA 0.363 4.703 4.340 0.000 0.000 0.269 73 L C -0.517 176.518 176.870 0.274 0.000 1.133 73 L CA -0.368 54.582 54.840 0.182 0.000 0.812 73 L CB 0.835 42.943 42.059 0.082 0.000 1.125 73 L HN 0.557 nan 8.230 nan 0.000 0.452 74 Y N 0.204 120.565 120.300 0.101 0.000 2.725 74 Y HA 0.749 5.299 4.550 0.000 0.000 0.333 74 Y C -0.397 175.581 175.900 0.130 0.000 1.242 74 Y CA -1.496 56.660 58.100 0.093 0.000 1.059 74 Y CB 1.060 39.565 38.460 0.074 0.000 1.306 74 Y HN 0.462 nan 8.280 nan 0.000 0.454 75 G N 0.655 109.540 108.800 0.142 0.000 2.343 75 G HA2 0.481 4.441 3.960 0.000 0.000 0.319 75 G HA3 0.481 4.441 3.960 0.000 0.000 0.319 75 G C -1.310 173.657 174.900 0.111 0.000 1.126 75 G CA -0.602 44.536 45.100 0.064 0.000 0.889 75 G HN 0.716 nan 8.290 nan 0.000 0.457 76 S N 0.606 116.340 115.700 0.057 0.000 2.503 76 S HA 0.313 4.783 4.470 0.000 0.000 0.301 76 S C 0.822 175.543 174.600 0.201 0.000 1.087 76 S CA -0.703 57.586 58.200 0.149 0.000 1.042 76 S CB 1.657 64.906 63.200 0.083 0.000 1.043 76 S HN 0.498 nan 8.310 nan 0.000 0.489 77 Q N 1.604 121.506 119.800 0.170 0.000 2.311 77 Q HA 0.073 4.413 4.340 0.000 0.000 0.203 77 Q C 0.809 176.920 176.000 0.186 0.000 0.954 77 Q CA 0.715 56.611 55.803 0.156 0.000 0.885 77 Q CB -0.141 28.656 28.738 0.099 0.000 0.963 77 Q HN 0.850 nan 8.270 nan 0.000 0.471 78 T N -1.063 113.562 114.554 0.118 0.000 2.863 78 T HA 0.482 4.833 4.350 0.000 0.000 0.285 78 T C -2.824 171.740 174.700 -0.227 0.000 1.009 78 T CA -2.268 59.816 62.100 -0.026 0.000 0.989 78 T CB 2.845 71.694 68.868 -0.031 0.000 1.004 78 T HN -0.164 nan 8.240 nan 0.000 0.455 79 P HA 0.251 nan 4.420 nan 0.000 0.262 79 P C -1.024 176.055 177.300 -0.369 0.000 1.620 79 P CA -0.330 62.212 63.100 -0.930 0.000 1.089 79 P CB -0.089 30.497 31.700 -1.857 0.000 1.601 80 N N 1.403 120.027 118.700 -0.125 0.000 2.879 80 N HA 0.110 4.850 4.740 0.000 0.000 0.329 80 N C 1.201 176.726 175.510 0.025 0.000 1.337 80 N CA -0.878 52.156 53.050 -0.028 0.000 0.844 80 N CB 0.183 38.662 38.487 -0.013 0.000 1.236 80 N HN 0.187 nan 8.380 nan 0.000 0.601 81 E N -0.937 119.259 120.200 -0.007 0.000 2.219 81 E HA -0.246 4.104 4.350 0.000 0.000 0.198 81 E C 0.503 177.040 176.600 -0.104 0.000 0.998 81 E CA 1.363 57.730 56.400 -0.056 0.000 0.818 81 E CB -0.421 29.240 29.700 -0.065 0.000 0.741 81 E HN 0.672 nan 8.360 nan 0.000 0.477 82 E N -0.185 119.985 120.200 -0.050 0.000 2.481 82 E HA -0.008 4.342 4.350 0.000 0.000 0.195 82 E C 1.218 177.713 176.600 -0.175 0.000 1.047 82 E CA 0.434 56.801 56.400 -0.055 0.000 0.867 82 E CB 0.197 29.969 29.700 0.119 0.000 0.858 82 E HN 0.392 nan 8.360 nan 0.000 0.513 83 C N 0.615 119.840 119.300 -0.124 0.000 2.799 83 C HA 0.247 4.707 4.460 0.000 0.000 0.267 83 C C 1.044 175.937 174.990 -0.161 0.000 1.257 83 C CA -0.503 58.500 59.018 -0.025 0.000 1.702 83 C CB -0.535 27.315 27.740 0.183 0.000 1.934 83 C HN 0.242 nan 8.230 nan 0.000 0.594 84 L N 1.468 122.449 121.223 -0.403 0.000 2.290 84 L HA 0.431 4.771 4.340 0.000 0.000 0.284 84 L C -0.718 175.791 176.870 -0.602 0.000 1.078 84 L CA 0.229 54.780 54.840 -0.483 0.000 0.815 84 L CB 0.523 42.339 42.059 -0.405 0.000 1.162 84 L HN 0.155 nan 8.230 nan 0.000 0.435 85 F N 3.025 122.891 119.950 -0.139 0.000 2.577 85 F HA 0.483 5.010 4.527 0.000 0.000 0.318 85 F C -0.176 175.609 175.800 -0.025 0.000 1.065 85 F CA -0.765 57.210 58.000 -0.042 0.000 0.929 85 F CB 1.588 40.606 39.000 0.029 0.000 1.237 85 F HN 0.127 nan 8.300 nan 0.000 0.468 86 L N 2.035 123.353 121.223 0.158 0.000 2.261 86 L HA 0.335 4.675 4.340 0.000 0.000 0.289 86 L C 0.006 176.903 176.870 0.045 0.000 1.059 86 L CA -0.308 54.574 54.840 0.070 0.000 0.816 86 L CB 0.843 42.919 42.059 0.030 0.000 1.191 86 L HN 0.644 nan 8.230 nan 0.000 0.431 87 E N 5.126 125.336 120.200 0.016 0.000 2.152 87 E HA 0.269 4.620 4.350 0.000 0.000 0.285 87 E C -0.770 175.726 176.600 -0.173 0.000 1.043 87 E CA -0.612 55.698 56.400 -0.151 0.000 0.839 87 E CB 0.623 30.339 29.700 0.028 0.000 1.069 87 E HN 0.432 nan 8.360 nan 0.000 0.399 88 R N 3.252 123.625 120.500 -0.211 0.000 2.795 88 R HA 0.378 4.718 4.340 0.000 0.000 0.275 88 R C -0.770 175.482 176.300 -0.081 0.000 0.981 88 R CA -1.146 54.885 56.100 -0.116 0.000 0.917 88 R CB 1.151 31.446 30.300 -0.007 0.000 1.202 88 R HN 0.526 nan 8.270 nan 0.000 0.469 89 L N 1.175 122.372 121.223 -0.044 0.000 2.395 89 L HA 0.338 4.678 4.340 0.000 0.000 0.269 89 L C -0.296 176.615 176.870 0.070 0.000 1.133 89 L CA 0.297 55.136 54.840 -0.002 0.000 0.812 89 L CB 0.685 42.735 42.059 -0.014 0.000 1.125 89 L HN 0.581 nan 8.230 nan 0.000 0.452 90 E N 2.227 122.499 120.200 0.120 0.000 2.314 90 E HA 0.320 4.670 4.350 0.000 0.000 0.272 90 E C -0.856 175.869 176.600 0.209 0.000 0.884 90 E CA -0.311 56.196 56.400 0.179 0.000 0.753 90 E CB 1.209 31.041 29.700 0.220 0.000 1.213 90 E HN 0.599 nan 8.360 nan 0.000 0.432 91 E N 2.668 122.971 120.200 0.171 0.000 2.440 91 E HA -0.333 4.017 4.350 0.000 0.000 0.246 91 E C -0.607 176.068 176.600 0.126 0.000 1.165 91 E CA 0.769 57.266 56.400 0.162 0.000 0.726 91 E CB -1.585 28.267 29.700 0.252 0.000 1.271 91 E HN 0.775 nan 8.360 nan 0.000 0.397 92 N N -2.152 116.602 118.700 0.090 0.000 2.681 92 N HA -0.289 4.452 4.740 0.000 0.000 0.250 92 N C 0.393 175.951 175.510 0.080 0.000 1.133 92 N CA 1.804 54.890 53.050 0.060 0.000 0.732 92 N CB -0.848 37.660 38.487 0.036 0.000 1.107 92 N HN 0.683 nan 8.380 nan 0.000 0.559 93 H N -2.738 116.281 119.070 -0.085 0.000 2.192 93 H HA 0.254 4.810 4.556 0.000 0.000 0.176 93 H C -0.299 174.875 175.328 -0.256 0.000 0.901 93 H CA 0.159 56.063 56.048 -0.241 0.000 0.923 93 H CB 0.290 29.776 29.762 -0.459 0.000 1.057 93 H HN 0.140 nan 8.280 nan 0.000 0.394 94 Y N 0.996 121.283 120.300 -0.022 0.000 2.334 94 Y HA 0.373 4.923 4.550 0.000 0.000 0.325 94 Y C 0.140 176.017 175.900 -0.038 0.000 1.308 94 Y CA -0.595 57.464 58.100 -0.068 0.000 1.389 94 Y CB 0.441 38.918 38.460 0.028 0.000 1.328 94 Y HN 0.191 nan 8.280 nan 0.000 0.532 95 N N -0.131 118.678 118.700 0.182 0.000 2.400 95 N HA 0.433 5.173 4.740 0.000 0.000 0.288 95 N C -0.923 174.579 175.510 -0.013 0.000 1.024 95 N CA -0.646 52.404 53.050 0.000 0.000 0.894 95 N CB 1.507 39.988 38.487 -0.011 0.000 1.173 95 N HN 0.636 nan 8.380 nan 0.000 0.487 96 T N -1.455 112.987 114.554 -0.188 0.000 2.924 96 T HA 0.620 4.970 4.350 0.000 0.000 0.291 96 T C -1.160 173.283 174.700 -0.429 0.000 1.045 96 T CA -0.610 61.467 62.100 -0.039 0.000 1.015 96 T CB 0.960 69.964 68.868 0.226 0.000 1.103 96 T HN 0.269 nan 8.240 nan 0.000 0.496 97 Y N 0.513 120.905 120.300 0.153 0.000 2.349 97 Y HA 0.548 5.098 4.550 0.000 0.000 0.324 97 Y C -0.189 175.778 175.900 0.111 0.000 1.005 97 Y CA -1.158 56.962 58.100 0.033 0.000 1.240 97 Y CB 1.173 39.470 38.460 -0.272 0.000 1.117 97 Y HN 0.580 nan 8.280 nan 0.000 0.463 98 I N 2.319 122.965 120.570 0.128 0.000 2.359 98 I HA 0.214 4.385 4.170 0.000 0.000 0.294 98 I C 0.427 176.633 176.117 0.148 0.000 0.987 98 I CA -0.796 60.468 61.300 -0.061 0.000 1.225 98 I CB 1.620 39.415 38.000 -0.342 0.000 1.366 98 I HN 0.536 nan 8.210 nan 0.000 0.466 99 S N 6.040 121.843 115.700 0.171 0.000 2.546 99 S HA -0.034 4.436 4.470 0.000 0.000 0.290 99 S C 1.192 175.714 174.600 -0.130 0.000 1.262 99 S CA -0.043 58.143 58.200 -0.024 0.000 1.083 99 S CB 0.436 63.743 63.200 0.179 0.000 0.859 99 S HN 0.774 nan 8.310 nan 0.000 0.495 100 K N 4.480 124.727 120.400 -0.255 0.000 2.026 100 K HA -0.135 4.185 4.320 0.000 0.000 0.208 100 K C 2.116 178.579 176.600 -0.228 0.000 1.048 100 K CA 1.576 57.742 56.287 -0.200 0.000 0.929 100 K CB -0.263 32.110 32.500 -0.211 0.000 0.713 100 K HN 0.748 nan 8.250 nan 0.000 0.439 101 K N -0.374 119.843 120.400 -0.306 0.000 2.103 101 K HA -0.159 4.161 4.320 0.000 0.000 0.207 101 K C 0.829 177.073 176.600 -0.593 0.000 1.048 101 K CA 1.396 57.419 56.287 -0.439 0.000 0.930 101 K CB 0.032 32.219 32.500 -0.523 0.000 0.716 101 K HN 0.354 nan 8.250 nan 0.000 0.444 102 H N -0.928 118.044 119.070 -0.164 0.000 2.488 102 H HA 0.245 4.801 4.556 0.000 0.000 0.294 102 H C 1.153 176.302 175.328 -0.298 0.000 1.088 102 H CA 0.394 56.264 56.048 -0.296 0.000 1.086 102 H CB 0.734 30.295 29.762 -0.334 0.000 1.569 102 H HN 0.270 nan 8.280 nan 0.000 0.548 103 A N 1.654 124.379 122.820 -0.158 0.000 1.948 103 A HA -0.223 4.097 4.320 0.000 0.000 0.220 103 A C 2.333 179.830 177.584 -0.145 0.000 1.177 103 A CA 1.847 53.798 52.037 -0.143 0.000 0.636 103 A CB -0.113 18.820 19.000 -0.110 0.000 0.815 103 A HN 0.474 nan 8.150 nan 0.000 0.449 104 E N 0.739 120.848 120.200 -0.151 0.000 2.338 104 E HA -0.190 4.161 4.350 0.000 0.000 0.197 104 E C 1.190 177.696 176.600 -0.157 0.000 1.007 104 E CA 1.473 57.799 56.400 -0.123 0.000 0.849 104 E CB -0.343 29.288 29.700 -0.115 0.000 0.774 104 E HN 0.705 nan 8.360 nan 0.000 0.506 105 K N 0.237 120.461 120.400 -0.292 0.000 2.404 105 K HA 0.082 4.402 4.320 0.000 0.000 0.194 105 K C -0.156 176.336 176.600 -0.180 0.000 1.023 105 K CA 0.158 56.206 56.287 -0.399 0.000 1.094 105 K CB 0.083 31.922 32.500 -1.102 0.000 0.841 105 K HN -0.052 nan 8.250 nan 0.000 0.523 106 N N 0.439 119.065 118.700 -0.124 0.000 2.740 106 N HA -0.148 4.592 4.740 0.000 0.000 0.248 106 N C -1.629 173.961 175.510 0.133 0.000 1.062 106 N CA 0.705 53.706 53.050 -0.082 0.000 0.704 106 N CB -1.214 37.357 38.487 0.139 0.000 0.968 106 N HN 0.257 nan 8.380 nan 0.000 0.547 107 W N 0.592 121.811 121.300 -0.135 0.000 2.331 107 W HA 0.488 5.148 4.660 0.000 0.000 0.306 107 W C 0.412 176.893 176.519 -0.062 0.000 1.162 107 W CA -0.516 56.832 57.345 0.006 0.000 1.232 107 W CB -0.303 29.176 29.460 0.032 0.000 1.235 107 W HN -0.031 nan 8.180 nan 0.000 0.479 108 F N 1.195 121.262 119.950 0.196 0.000 2.541 108 F HA 0.519 5.046 4.527 0.000 0.000 0.331 108 F C 0.344 176.211 175.800 0.112 0.000 1.057 108 F CA -1.464 56.616 58.000 0.134 0.000 0.975 108 F CB 0.453 39.477 39.000 0.039 0.000 1.246 108 F HN -0.267 nan 8.300 nan 0.000 0.484 109 V N 1.124 121.223 119.914 0.308 0.000 2.583 109 V HA 0.718 4.838 4.120 0.000 0.000 0.287 109 V C 0.336 176.578 176.094 0.246 0.000 1.051 109 V CA -0.005 62.354 62.300 0.099 0.000 1.010 109 V CB 0.742 32.413 31.823 -0.254 0.000 0.988 109 V HN 0.913 nan 8.190 nan 0.000 0.478 110 G N 3.970 112.887 108.800 0.196 0.000 2.673 110 G HA2 0.652 4.613 3.960 0.000 0.000 0.292 110 G HA3 0.652 4.613 3.960 0.000 0.000 0.292 110 G C -1.944 173.007 174.900 0.084 0.000 1.450 110 G CA -0.690 44.529 45.100 0.198 0.000 0.837 110 G HN 0.579 nan 8.290 nan 0.000 0.505 111 L N 0.918 122.117 121.223 -0.040 0.000 2.410 111 L HA 0.471 4.811 4.340 0.000 0.000 0.270 111 L C 0.311 177.061 176.870 -0.201 0.000 0.983 111 L CA -0.931 53.836 54.840 -0.122 0.000 0.822 111 L CB 2.456 44.435 42.059 -0.134 0.000 1.285 111 L HN 0.447 nan 8.230 nan 0.000 0.409 112 K N 1.604 121.889 120.400 -0.193 0.000 2.132 112 K HA 0.194 4.514 4.320 0.000 0.000 0.240 112 K C 0.603 177.078 176.600 -0.208 0.000 1.036 112 K CA -0.459 55.722 56.287 -0.176 0.000 0.888 112 K CB 0.879 33.297 32.500 -0.137 0.000 1.071 112 K HN 0.448 nan 8.250 nan 0.000 0.502 113 K N 0.954 121.285 120.400 -0.116 0.000 2.283 113 K HA -0.137 4.183 4.320 0.000 0.000 0.202 113 K C 1.199 177.817 176.600 0.029 0.000 1.048 113 K CA 1.498 57.777 56.287 -0.013 0.000 0.948 113 K CB -0.188 32.305 32.500 -0.012 0.000 0.742 113 K HN 0.513 nan 8.250 nan 0.000 0.458 114 N N -0.478 118.172 118.700 -0.083 0.000 2.398 114 N HA 0.009 4.749 4.740 0.000 0.000 0.188 114 N C 0.972 176.373 175.510 -0.181 0.000 1.122 114 N CA 0.795 53.812 53.050 -0.055 0.000 0.866 114 N CB 0.579 39.039 38.487 -0.045 0.000 0.970 114 N HN 0.164 nan 8.380 nan 0.000 0.462 115 G N -0.612 107.833 108.800 -0.592 0.000 2.195 115 G HA2 -0.301 3.660 3.960 0.000 0.000 0.246 115 G HA3 -0.301 3.660 3.960 0.000 0.000 0.246 115 G C 0.062 174.771 174.900 -0.319 0.000 0.984 115 G CA 0.339 44.961 45.100 -0.796 0.000 0.633 115 G HN 0.865 nan 8.290 nan 0.000 0.525 116 S N 0.190 115.766 115.700 -0.206 0.000 2.537 116 S HA 0.548 5.018 4.470 0.000 0.000 0.275 116 S C 1.052 175.589 174.600 -0.104 0.000 1.272 116 S CA -0.161 57.973 58.200 -0.110 0.000 1.050 116 S CB 1.162 64.317 63.200 -0.076 0.000 0.961 116 S HN 1.721 nan 8.310 nan 0.000 0.496 117 C N 3.236 122.502 119.300 -0.057 0.000 2.676 117 C HA 0.453 4.913 4.460 0.000 0.000 0.416 117 C C 0.549 175.508 174.990 -0.051 0.000 1.299 117 C CA -1.025 57.971 59.018 -0.037 0.000 2.048 117 C CB -0.842 26.896 27.740 -0.004 0.000 2.713 117 C HN 0.896 nan 8.230 nan 0.000 0.624 118 K N 1.623 121.992 120.400 -0.051 0.000 2.098 118 K HA 0.413 4.733 4.320 0.000 0.000 0.244 118 K C 0.086 176.637 176.600 -0.082 0.000 1.014 118 K CA -0.348 55.896 56.287 -0.071 0.000 0.917 118 K CB 0.649 33.102 32.500 -0.078 0.000 1.072 118 K HN 0.705 nan 8.250 nan 0.000 0.477 119 R N -0.097 120.329 120.500 -0.123 0.000 2.407 119 R HA 0.135 4.475 4.340 0.000 0.000 0.303 119 R C 1.369 177.486 176.300 -0.305 0.000 0.981 119 R CA -0.313 55.664 56.100 -0.205 0.000 0.905 119 R CB 1.287 31.461 30.300 -0.210 0.000 1.099 119 R HN 0.916 nan 8.270 nan 0.000 0.459 120 G N 3.652 112.141 108.800 -0.518 0.000 2.649 120 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 120 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 120 G C -1.014 173.419 174.900 -0.778 0.000 1.189 120 G CA 0.833 45.457 45.100 -0.793 0.000 0.777 120 G HN 0.479 nan 8.290 nan 0.000 0.602 121 P HA -0.052 nan 4.420 nan 0.000 0.221 121 P C 1.654 178.950 177.300 -0.007 0.000 1.145 121 P CA 0.851 63.852 63.100 -0.165 0.000 0.795 121 P CB 0.126 31.752 31.700 -0.124 0.000 0.775 122 R N -1.030 119.421 120.500 -0.082 0.000 2.317 122 R HA 0.160 4.500 4.340 0.000 0.000 0.208 122 R C 0.946 177.231 176.300 -0.025 0.000 0.914 122 R CA 0.464 56.553 56.100 -0.018 0.000 1.060 122 R CB -1.108 29.157 30.300 -0.059 0.000 1.015 122 R HN 0.297 nan 8.270 nan 0.000 0.498 123 T N -0.584 113.970 114.554 -0.000 0.000 2.944 123 T HA 0.594 4.944 4.350 0.000 0.000 0.284 123 T C -0.286 174.458 174.700 0.074 0.000 1.010 123 T CA -0.598 61.465 62.100 -0.061 0.000 1.025 123 T CB 1.684 70.601 68.868 0.081 0.000 1.079 123 T HN 0.497 nan 8.240 nan 0.000 0.516 124 H N -2.414 116.611 119.070 -0.075 0.000 2.951 124 H HA 0.372 4.928 4.556 0.000 0.000 0.292 124 H C -1.957 173.195 175.328 -0.293 0.000 1.412 124 H CA -1.232 54.808 56.048 -0.013 0.000 1.206 124 H CB -0.588 29.234 29.762 0.101 0.000 1.862 124 H HN 0.568 nan 8.280 nan 0.000 0.502 125 Y N 0.967 121.355 120.300 0.147 0.000 2.702 125 Y HA 0.290 4.840 4.550 0.000 0.000 0.336 125 Y C 1.994 177.954 175.900 0.100 0.000 1.235 125 Y CA 2.545 60.662 58.100 0.028 0.000 1.492 125 Y CB 0.432 38.998 38.460 0.177 0.000 1.308 125 Y HN 1.202 nan 8.280 nan 0.000 0.589 126 G N 1.381 110.282 108.800 0.169 0.000 2.232 126 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 126 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 126 G C 0.123 175.017 174.900 -0.010 0.000 0.996 126 G CA -0.178 44.987 45.100 0.109 0.000 0.626 126 G HN 0.551 nan 8.290 nan 0.000 0.509 127 Q N 0.012 119.713 119.800 -0.165 0.000 2.312 127 Q HA 0.531 4.871 4.340 0.000 0.000 0.236 127 Q C 0.896 176.744 176.000 -0.253 0.000 0.965 127 Q CA -0.512 55.139 55.803 -0.253 0.000 0.894 127 Q CB 0.757 29.232 28.738 -0.440 0.000 1.225 127 Q HN 0.064 nan 8.270 nan 0.000 0.478 128 K N 0.481 120.736 120.400 -0.242 0.000 2.314 128 K HA 0.060 4.380 4.320 0.000 0.000 0.198 128 K C 1.593 177.980 176.600 -0.355 0.000 1.045 128 K CA 0.681 56.794 56.287 -0.290 0.000 0.988 128 K CB -0.017 32.343 32.500 -0.234 0.000 0.783 128 K HN 0.640 nan 8.250 nan 0.000 0.484 129 A N 2.007 124.639 122.820 -0.314 0.000 2.070 129 A HA -0.088 4.232 4.320 0.000 0.000 0.220 129 A C 2.005 179.391 177.584 -0.331 0.000 1.159 129 A CA 1.030 52.876 52.037 -0.318 0.000 0.656 129 A CB -0.713 18.144 19.000 -0.238 0.000 0.800 129 A HN 0.431 nan 8.150 nan 0.000 0.453 130 I N -3.261 117.127 120.570 -0.304 0.000 3.728 130 I HA 0.277 4.447 4.170 0.000 0.000 0.307 130 I C -0.208 175.868 176.117 -0.067 0.000 1.276 130 I CA -0.141 61.078 61.300 -0.135 0.000 1.285 130 I CB -0.095 37.682 38.000 -0.372 0.000 1.038 130 I HN -0.014 nan 8.210 nan 0.000 0.445 131 L N 2.209 123.215 121.223 -0.361 0.000 2.278 131 L HA 0.436 4.776 4.340 0.000 0.000 0.287 131 L C -0.894 175.684 176.870 -0.487 0.000 1.072 131 L CA -0.132 54.486 54.840 -0.371 0.000 0.819 131 L CB 0.344 41.951 42.059 -0.753 0.000 1.176 131 L HN 0.016 nan 8.230 nan 0.000 0.435 132 F N 3.525 123.483 119.950 0.012 0.000 2.579 132 F HA 0.628 5.155 4.527 0.000 0.000 0.324 132 F C -0.327 175.612 175.800 0.231 0.000 1.058 132 F CA -0.848 57.216 58.000 0.106 0.000 0.944 132 F CB 1.887 40.985 39.000 0.164 0.000 1.245 132 F HN 0.145 nan 8.300 nan 0.000 0.477 133 L N 4.234 125.726 121.223 0.447 0.000 2.404 133 L HA 0.511 4.851 4.340 0.000 0.000 0.272 133 L C -2.532 174.521 176.870 0.305 0.000 0.980 133 L CA -2.238 52.797 54.840 0.326 0.000 0.836 133 L CB 2.118 44.378 42.059 0.334 0.000 1.238 133 L HN 0.205 nan 8.230 nan 0.000 0.408 134 P HA 0.194 nan 4.420 nan 0.000 0.277 134 P C -0.973 176.430 177.300 0.171 0.000 1.354 134 P CA -0.075 63.153 63.100 0.212 0.000 0.891 134 P CB 0.206 32.017 31.700 0.184 0.000 1.058 135 L N 6.282 127.630 121.223 0.208 0.000 2.325 135 L HA 0.465 4.806 4.340 0.000 0.000 0.279 135 L C -1.748 175.213 176.870 0.151 0.000 1.054 135 L CA -2.765 52.173 54.840 0.164 0.000 0.804 135 L CB 1.280 43.454 42.059 0.192 0.000 1.200 135 L HN 0.135 nan 8.230 nan 0.000 0.436 136 P HA 0.040 nan 4.420 nan 0.000 0.269 136 P C -0.256 177.087 177.300 0.072 0.000 1.215 136 P CA -0.212 62.935 63.100 0.080 0.000 0.780 136 P CB 0.953 32.684 31.700 0.052 0.000 0.898 137 V N 0.000 119.946 119.914 0.054 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.313 62.300 0.021 0.000 1.235 137 V CB 0.000 31.829 31.823 0.010 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556