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 3fjk_1_C DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLCMDTD 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 0.026 0.000 0.967 1 F CA 0.000 58.016 58.000 0.027 0.000 1.383 1 F CB 0.000 39.011 39.000 0.019 0.000 1.145 2 N N 2.474 121.181 118.700 0.013 0.000 2.411 2 N HA 0.550 5.295 4.740 0.009 0.000 0.259 2 N C -0.708 174.725 175.510 -0.128 0.000 1.103 2 N CA 0.099 53.120 53.050 -0.047 0.000 0.954 2 N CB 1.057 39.541 38.487 -0.004 0.000 1.085 2 N HN 0.195 nan 8.380 nan 0.000 0.485 3 L N 3.283 124.390 121.223 -0.194 0.000 2.352 3 L HA 0.651 4.997 4.340 0.009 0.000 0.269 3 L C -1.929 174.881 176.870 -0.101 0.000 1.034 3 L CA -1.998 52.722 54.840 -0.199 0.000 0.806 3 L CB 1.371 43.254 42.059 -0.294 0.000 1.244 3 L HN 0.356 nan 8.230 nan 0.000 0.447 4 P HA 0.373 nan 4.420 nan 0.000 0.282 4 P C -2.610 174.665 177.300 -0.043 0.000 1.259 4 P CA -1.246 61.838 63.100 -0.026 0.000 0.826 4 P CB 0.919 32.623 31.700 0.008 0.000 1.064 5 P HA 0.202 nan 4.420 nan 0.000 0.342 5 P C 0.006 177.240 177.300 -0.109 0.000 1.384 5 P CA 0.195 63.257 63.100 -0.065 0.000 0.837 5 P CB -0.381 31.294 31.700 -0.041 0.000 2.025 6 G N 0.706 109.439 108.800 -0.113 0.000 3.188 6 G HA2 -0.172 3.793 3.960 0.009 0.000 0.683 6 G HA3 -0.172 3.793 3.960 0.009 0.000 0.683 6 G C 0.012 174.708 174.900 -0.339 0.000 1.164 6 G CA 0.004 45.013 45.100 -0.153 0.000 1.059 6 G HN 1.001 nan 8.290 nan 0.000 0.570 7 N N 0.581 119.103 118.700 -0.297 0.000 2.328 7 N HA 0.517 5.263 4.740 0.009 0.000 0.277 7 N C 0.412 175.632 175.510 -0.484 0.000 1.286 7 N CA -0.098 52.685 53.050 -0.445 0.000 0.949 7 N CB 0.283 38.674 38.487 -0.160 0.000 1.136 7 N HN 0.545 nan 8.380 nan 0.000 0.550 8 Y N -2.168 118.163 120.300 0.051 0.000 2.720 8 Y HA 0.411 4.967 4.550 0.010 0.000 0.268 8 Y C 1.175 177.102 175.900 0.046 0.000 1.142 8 Y CA -0.668 57.466 58.100 0.057 0.000 1.193 8 Y CB 0.238 38.742 38.460 0.072 0.000 1.176 8 Y HN 0.303 nan 8.280 nan 0.000 0.542 9 K N 1.310 121.780 120.400 0.118 0.000 2.032 9 K HA -0.077 4.249 4.320 0.009 0.000 0.209 9 K C 0.379 177.023 176.600 0.073 0.000 1.048 9 K CA 1.322 57.659 56.287 0.083 0.000 0.927 9 K CB 0.000 32.525 32.500 0.041 0.000 0.712 9 K HN 0.352 nan 8.250 nan 0.000 0.441 10 K N 0.528 120.966 120.400 0.064 0.000 2.281 10 K HA 0.305 4.630 4.320 0.009 0.000 0.242 10 K C -2.456 174.179 176.600 0.058 0.000 0.971 10 K CA -2.107 54.209 56.287 0.048 0.000 0.834 10 K CB 1.652 34.167 32.500 0.026 0.000 1.181 10 K HN -0.081 nan 8.250 nan 0.000 0.435 11 P HA 0.065 nan 4.420 nan 0.000 0.271 11 P C -0.910 176.409 177.300 0.031 0.000 1.244 11 P CA -0.045 63.073 63.100 0.030 0.000 0.793 11 P CB 0.727 32.428 31.700 0.001 0.000 0.984 12 K N -0.171 120.247 120.400 0.030 0.000 2.548 12 K HA 0.528 4.854 4.320 0.009 0.000 0.282 12 K C -0.631 175.985 176.600 0.027 0.000 1.006 12 K CA -0.814 55.496 56.287 0.039 0.000 0.892 12 K CB 1.386 33.937 32.500 0.084 0.000 1.499 12 K HN 0.396 nan 8.250 nan 0.000 0.433 13 L N 1.772 123.025 121.223 0.051 0.000 2.325 13 L HA 0.545 4.891 4.340 0.009 0.000 0.278 13 L C -0.305 176.707 176.870 0.236 0.000 1.023 13 L CA -0.995 53.895 54.840 0.084 0.000 0.811 13 L CB 1.083 43.115 42.059 -0.045 0.000 1.249 13 L HN 0.288 nan 8.230 nan 0.000 0.431 14 L N 3.380 124.778 121.223 0.292 0.000 2.313 14 L HA 0.333 4.679 4.340 0.009 0.000 0.273 14 L C -0.980 176.243 176.870 0.589 0.000 1.028 14 L CA -0.523 54.518 54.840 0.336 0.000 0.871 14 L CB 0.857 42.907 42.059 -0.016 0.000 1.242 14 L HN 0.471 nan 8.230 nan 0.000 0.434 15 Y N 3.422 124.012 120.300 0.482 0.000 2.327 15 Y HA 0.276 4.832 4.550 0.010 0.000 0.336 15 Y C -0.086 175.870 175.900 0.093 0.000 1.035 15 Y CA -0.414 57.832 58.100 0.243 0.000 1.165 15 Y CB 1.220 39.816 38.460 0.226 0.000 1.181 15 Y HN 0.569 nan 8.280 nan 0.000 0.494 16 C N 5.916 124.792 119.300 -0.707 0.000 2.273 16 C HA 0.299 4.764 4.460 0.009 0.000 0.328 16 C C 1.539 175.903 174.990 -1.042 0.000 1.275 16 C CA -0.077 58.391 59.018 -0.917 0.000 1.704 16 C CB -0.168 27.074 27.740 -0.830 0.000 2.326 16 C HN 1.079 nan 8.230 nan 0.000 0.517 17 S N 3.451 118.702 115.700 -0.749 0.000 2.474 17 S HA -0.119 4.357 4.470 0.009 0.000 0.235 17 S C 1.866 176.249 174.600 -0.361 0.000 0.997 17 S CA 1.665 59.590 58.200 -0.459 0.000 0.949 17 S CB -0.443 62.641 63.200 -0.193 0.000 0.766 17 S HN 0.936 nan 8.310 nan 0.000 0.517 18 N N 1.293 119.756 118.700 -0.396 0.000 2.036 18 N HA -0.080 4.665 4.740 0.009 0.000 0.195 18 N C 1.308 176.707 175.510 -0.185 0.000 1.037 18 N CA 2.015 54.907 53.050 -0.263 0.000 0.855 18 N CB -0.552 37.772 38.487 -0.272 0.000 1.033 18 N HN 0.378 nan 8.380 nan 0.000 0.423 19 G N -2.946 105.750 108.800 -0.174 0.000 3.528 19 G HA2 0.374 4.340 3.960 0.009 0.000 0.266 19 G HA3 0.374 4.340 3.960 0.009 0.000 0.266 19 G C 0.380 175.033 174.900 -0.412 0.000 1.004 19 G CA 0.153 45.185 45.100 -0.113 0.000 0.853 19 G HN 0.604 nan 8.290 nan 0.000 0.501 20 G N 0.496 109.002 108.800 -0.491 0.000 2.298 20 G HA2 -0.228 3.737 3.960 0.009 0.000 0.287 20 G HA3 -0.228 3.737 3.960 0.009 0.000 0.287 20 G C -0.196 174.252 174.900 -0.752 0.000 1.075 20 G CA 0.262 45.010 45.100 -0.586 0.000 0.960 20 G HN 0.751 nan 8.290 nan 0.000 0.502 21 H N -1.600 117.091 119.070 -0.631 0.000 2.621 21 H HA 0.717 5.279 4.556 0.010 0.000 0.360 21 H C -0.315 174.708 175.328 -0.510 0.000 1.163 21 H CA -0.778 55.002 56.048 -0.446 0.000 1.194 21 H CB 1.078 30.710 29.762 -0.217 0.000 1.649 21 H HN 0.131 nan 8.280 nan 0.000 0.532 22 F N 1.319 121.397 119.950 0.214 0.000 2.421 22 F HA 0.198 4.730 4.527 0.009 0.000 0.337 22 F C -0.070 175.824 175.800 0.155 0.000 1.105 22 F CA -0.986 57.135 58.000 0.201 0.000 1.049 22 F CB 0.808 39.916 39.000 0.180 0.000 1.139 22 F HN 0.274 nan 8.300 nan 0.000 0.479 23 L N 4.491 125.896 121.223 0.304 0.000 2.499 23 L HA 0.254 4.600 4.340 0.009 0.000 0.273 23 L C -0.082 176.856 176.870 0.113 0.000 1.195 23 L CA 0.387 55.308 54.840 0.136 0.000 0.882 23 L CB 0.043 42.076 42.059 -0.043 0.000 1.133 23 L HN 0.718 nan 8.230 nan 0.000 0.483 24 R N 5.229 125.774 120.500 0.075 0.000 2.575 24 R HA 0.592 4.938 4.340 0.009 0.000 0.293 24 R C -1.518 174.801 176.300 0.031 0.000 0.983 24 R CA -0.630 55.517 56.100 0.079 0.000 0.887 24 R CB 1.093 31.461 30.300 0.113 0.000 1.184 24 R HN 0.741 nan 8.270 nan 0.000 0.445 25 I N 6.384 126.973 120.570 0.031 0.000 2.405 25 I HA 0.239 4.415 4.170 0.009 0.000 0.280 25 I C -0.054 176.027 176.117 -0.059 0.000 1.027 25 I CA -0.619 60.676 61.300 -0.008 0.000 1.161 25 I CB 1.370 39.360 38.000 -0.016 0.000 1.300 25 I HN 0.446 nan 8.210 nan 0.000 0.463 26 L N 7.610 128.766 121.223 -0.113 0.000 2.452 26 L HA 0.184 4.529 4.340 0.009 0.000 0.267 26 L C -1.230 175.485 176.870 -0.258 0.000 1.188 26 L CA -1.334 53.343 54.840 -0.271 0.000 0.821 26 L CB 0.385 42.345 42.059 -0.165 0.000 1.102 26 L HN 0.308 nan 8.230 nan 0.000 0.470 27 P HA -0.188 nan 4.420 nan 0.000 0.217 27 P C 0.617 177.870 177.300 -0.079 0.000 1.148 27 P CA 1.169 64.162 63.100 -0.178 0.000 0.828 27 P CB 0.013 31.621 31.700 -0.155 0.000 0.783 28 D N -2.100 118.256 120.400 -0.074 0.000 2.349 28 D HA 0.051 4.696 4.640 0.009 0.000 0.224 28 D C 1.460 177.761 176.300 0.000 0.000 1.029 28 D CA 0.787 54.770 54.000 -0.029 0.000 0.879 28 D CB -0.802 39.981 40.800 -0.027 0.000 0.906 28 D HN 0.255 nan 8.370 nan 0.000 0.528 29 G N -0.428 108.372 108.800 0.000 0.000 2.213 29 G HA2 -0.254 3.711 3.960 0.009 0.000 0.226 29 G HA3 -0.254 3.711 3.960 0.009 0.000 0.226 29 G C 0.460 175.400 174.900 0.067 0.000 0.992 29 G CA 0.154 45.289 45.100 0.058 0.000 0.632 29 G HN 0.453 nan 8.290 nan 0.000 0.511 30 T N 1.102 115.670 114.554 0.022 0.000 2.928 30 T HA 0.430 4.785 4.350 0.009 0.000 0.305 30 T C 0.250 174.958 174.700 0.013 0.000 1.035 30 T CA 0.418 62.530 62.100 0.020 0.000 1.145 30 T CB 2.304 71.167 68.868 -0.008 0.000 0.963 30 T HN 0.587 nan 8.240 nan 0.000 0.545 31 V N 4.990 124.919 119.914 0.025 0.000 2.448 31 V HA 0.566 4.691 4.120 0.009 0.000 0.295 31 V C -0.307 175.784 176.094 -0.005 0.000 1.025 31 V CA -0.672 61.634 62.300 0.009 0.000 0.859 31 V CB 1.637 33.470 31.823 0.016 0.000 0.988 31 V HN 1.118 nan 8.190 nan 0.000 0.431 32 D N 3.398 123.791 120.400 -0.011 0.000 3.103 32 D HA 0.578 5.224 4.640 0.009 0.000 0.337 32 D C -0.236 176.049 176.300 -0.025 0.000 1.356 32 D CA -0.296 53.683 54.000 -0.034 0.000 0.951 32 D CB 1.638 42.414 40.800 -0.039 0.000 1.438 32 D HN 0.658 nan 8.370 nan 0.000 0.562 33 G N -1.691 107.059 108.800 -0.085 0.000 2.481 33 G HA2 0.561 4.526 3.960 0.009 0.000 0.315 33 G HA3 0.561 4.526 3.960 0.009 0.000 0.315 33 G C -1.280 173.667 174.900 0.078 0.000 1.231 33 G CA -0.513 44.563 45.100 -0.039 0.000 0.968 33 G HN 0.537 nan 8.290 nan 0.000 0.482 34 T N -0.697 114.010 114.554 0.254 0.000 2.923 34 T HA 0.403 4.758 4.350 0.009 0.000 0.311 34 T C 0.614 175.489 174.700 0.290 0.000 1.183 34 T CA -0.695 61.587 62.100 0.303 0.000 1.020 34 T CB 1.477 70.478 68.868 0.221 0.000 1.165 34 T HN 0.407 nan 8.240 nan 0.000 0.482 35 R N 1.368 121.978 120.500 0.183 0.000 2.317 35 R HA 0.122 4.467 4.340 0.009 0.000 0.208 35 R C -0.233 176.236 176.300 0.281 0.000 0.914 35 R CA -0.130 56.024 56.100 0.090 0.000 1.060 35 R CB 0.068 30.332 30.300 -0.059 0.000 1.015 35 R HN 0.510 nan 8.270 nan 0.000 0.498 36 D N 1.413 121.978 120.400 0.275 0.000 2.374 36 D HA 0.032 4.678 4.640 0.009 0.000 0.240 36 D C 0.790 177.221 176.300 0.220 0.000 1.229 36 D CA -0.052 54.078 54.000 0.216 0.000 0.895 36 D CB 0.664 41.547 40.800 0.139 0.000 1.046 36 D HN -0.038 nan 8.370 nan 0.000 0.498 37 R N 1.901 122.496 120.500 0.159 0.000 2.285 37 R HA -0.024 4.321 4.340 0.009 0.000 0.213 37 R C 1.327 177.560 176.300 -0.112 0.000 1.068 37 R CA 0.608 56.635 56.100 -0.122 0.000 1.004 37 R CB 0.071 30.290 30.300 -0.136 0.000 0.873 37 R HN 0.311 nan 8.270 nan 0.000 0.467 38 S N 0.300 115.985 115.700 -0.025 0.000 2.501 38 S HA -0.048 4.428 4.470 0.009 0.000 0.220 38 S C 0.599 175.181 174.600 -0.031 0.000 0.997 38 S CA -0.182 57.999 58.200 -0.032 0.000 0.919 38 S CB -0.000 63.196 63.200 -0.007 0.000 0.778 38 S HN 0.275 nan 8.310 nan 0.000 0.523 39 D N 2.025 122.427 120.400 0.002 0.000 2.533 39 D HA -0.054 4.592 4.640 0.009 0.000 0.236 39 D C 0.357 176.622 176.300 -0.059 0.000 1.137 39 D CA 0.371 54.382 54.000 0.019 0.000 0.867 39 D CB 0.555 41.410 40.800 0.091 0.000 1.170 39 D HN 0.067 nan 8.370 nan 0.000 0.474 40 Q N 2.243 121.955 119.800 -0.145 0.000 2.415 40 Q HA -0.037 4.308 4.340 0.009 0.000 0.206 40 Q C 0.156 175.847 176.000 -0.515 0.000 0.946 40 Q CA 0.520 56.134 55.803 -0.315 0.000 0.951 40 Q CB -0.009 28.512 28.738 -0.361 0.000 1.026 40 Q HN 0.556 nan 8.270 nan 0.000 0.510 41 H N -0.924 118.142 119.070 -0.008 0.000 2.581 41 H HA 0.209 4.770 4.556 0.010 0.000 0.275 41 H C 1.281 176.607 175.328 -0.004 0.000 1.126 41 H CA -0.041 56.002 56.048 -0.009 0.000 1.097 41 H CB 0.435 30.197 29.762 0.001 0.000 1.626 41 H HN 0.168 nan 8.280 nan 0.000 0.565 42 I N -2.249 118.347 120.570 0.043 0.000 4.082 42 I HA 0.244 4.419 4.170 0.009 0.000 0.337 42 I C -0.396 175.711 176.117 -0.016 0.000 1.352 42 I CA -0.337 60.989 61.300 0.044 0.000 1.097 42 I CB 0.366 38.406 38.000 0.066 0.000 1.048 42 I HN -0.119 nan 8.210 nan 0.000 0.393 43 Q N 3.091 122.865 119.800 -0.045 0.000 2.344 43 Q HA 0.546 4.891 4.340 0.009 0.000 0.253 43 Q C -0.935 175.041 176.000 -0.040 0.000 1.050 43 Q CA 0.455 56.225 55.803 -0.054 0.000 0.912 43 Q CB 1.204 29.900 28.738 -0.070 0.000 1.258 43 Q HN 0.472 nan 8.270 nan 0.000 0.443 44 L N 2.064 123.268 121.223 -0.032 0.000 2.317 44 L HA 0.470 4.816 4.340 0.009 0.000 0.281 44 L C -0.145 176.712 176.870 -0.021 0.000 1.024 44 L CA -1.132 53.683 54.840 -0.041 0.000 0.810 44 L CB 1.542 43.563 42.059 -0.063 0.000 1.240 44 L HN 0.416 nan 8.230 nan 0.000 0.427 45 Q N 3.057 122.840 119.800 -0.028 0.000 2.400 45 Q HA 0.465 4.811 4.340 0.009 0.000 0.255 45 Q C -1.327 174.689 176.000 0.026 0.000 1.008 45 Q CA -0.349 55.459 55.803 0.007 0.000 0.841 45 Q CB 1.210 29.944 28.738 -0.007 0.000 1.220 45 Q HN 0.447 nan 8.270 nan 0.000 0.474 46 L N 2.696 123.957 121.223 0.062 0.000 2.350 46 L HA 0.582 4.928 4.340 0.009 0.000 0.275 46 L C -0.123 176.701 176.870 -0.076 0.000 1.099 46 L CA 0.312 55.162 54.840 0.017 0.000 0.808 46 L CB 1.528 43.631 42.059 0.074 0.000 1.149 46 L HN 0.820 nan 8.230 nan 0.000 0.442 47 S N 1.341 116.960 115.700 -0.134 0.000 2.570 47 S HA 0.929 5.405 4.470 0.009 0.000 0.286 47 S C -0.652 173.773 174.600 -0.292 0.000 1.099 47 S CA -0.836 57.274 58.200 -0.149 0.000 0.913 47 S CB 1.797 65.067 63.200 0.116 0.000 1.085 47 S HN 0.745 nan 8.310 nan 0.000 0.480 48 A N 0.844 123.495 122.820 -0.282 0.000 2.306 48 A HA 0.760 5.085 4.320 0.009 0.000 0.314 48 A C 0.491 178.066 177.584 -0.014 0.000 1.164 48 A CA -0.371 51.550 52.037 -0.193 0.000 0.822 48 A CB 0.973 19.950 19.000 -0.038 0.000 1.130 48 A HN 0.956 nan 8.150 nan 0.000 0.496 49 E N 1.129 121.291 120.200 -0.065 0.000 3.515 49 E HA 0.339 4.695 4.350 0.009 0.000 0.347 49 E C 0.456 177.064 176.600 0.012 0.000 0.651 49 E CA 0.531 56.926 56.400 -0.008 0.000 1.581 49 E CB 0.038 29.661 29.700 -0.129 0.000 2.413 49 E HN 0.555 nan 8.360 nan 0.000 0.520 50 S N -0.072 115.628 115.700 -0.001 0.000 2.645 50 S HA 0.325 4.801 4.470 0.009 0.000 0.266 50 S C -0.491 174.152 174.600 0.072 0.000 1.258 50 S CA -0.615 57.609 58.200 0.039 0.000 0.990 50 S CB 1.169 64.389 63.200 0.033 0.000 0.967 50 S HN 0.295 nan 8.310 nan 0.000 0.556 51 V N 1.998 121.982 119.914 0.116 0.000 2.584 51 V HA 0.266 4.391 4.120 0.009 0.000 0.303 51 V C 1.546 177.739 176.094 0.166 0.000 1.035 51 V CA 1.548 63.940 62.300 0.154 0.000 1.172 51 V CB -0.465 31.485 31.823 0.212 0.000 0.896 51 V HN 1.267 nan 8.190 nan 0.000 0.486 52 G N 3.743 112.595 108.800 0.086 0.000 2.199 52 G HA2 -0.218 3.747 3.960 0.009 0.000 0.254 52 G HA3 -0.218 3.747 3.960 0.009 0.000 0.254 52 G C 0.013 174.948 174.900 0.058 0.000 0.982 52 G CA 0.289 45.407 45.100 0.030 0.000 0.632 52 G HN 0.717 nan 8.290 nan 0.000 0.529 53 E N -0.029 120.192 120.200 0.036 0.000 2.204 53 E HA 0.634 4.990 4.350 0.009 0.000 0.276 53 E C 0.135 176.667 176.600 -0.112 0.000 0.974 53 E CA -0.418 55.960 56.400 -0.037 0.000 0.815 53 E CB 2.698 32.339 29.700 -0.098 0.000 1.119 53 E HN 0.877 nan 8.360 nan 0.000 0.393 54 V N -0.637 119.201 119.914 -0.126 0.000 3.159 54 V HA 0.542 4.668 4.120 0.009 0.000 0.308 54 V C -1.537 174.425 176.094 -0.221 0.000 1.190 54 V CA -1.015 61.171 62.300 -0.190 0.000 1.037 54 V CB 1.152 32.938 31.823 -0.061 0.000 1.060 54 V HN 0.563 nan 8.190 nan 0.000 0.437 55 Y N 1.311 121.633 120.300 0.038 0.000 2.409 55 Y HA 0.793 5.347 4.550 0.007 0.000 0.339 55 Y C 0.044 176.009 175.900 0.109 0.000 1.033 55 Y CA -1.140 57.041 58.100 0.134 0.000 1.094 55 Y CB 2.023 40.562 38.460 0.131 0.000 1.210 55 Y HN 0.583 nan 8.280 nan 0.000 0.456 56 I N 3.516 124.262 120.570 0.293 0.000 2.411 56 I HA 0.349 4.524 4.170 0.009 0.000 0.284 56 I C -0.631 175.524 176.117 0.065 0.000 1.012 56 I CA -0.672 60.662 61.300 0.057 0.000 1.119 56 I CB 1.382 39.276 38.000 -0.177 0.000 1.261 56 I HN 0.405 nan 8.210 nan 0.000 0.448 57 K N 3.958 124.335 120.400 -0.039 0.000 2.270 57 K HA 0.414 4.739 4.320 0.009 0.000 0.255 57 K C -0.317 176.178 176.600 -0.175 0.000 0.936 57 K CA -0.487 55.654 56.287 -0.244 0.000 0.809 57 K CB 1.871 34.043 32.500 -0.547 0.000 1.131 57 K HN 0.474 nan 8.250 nan 0.000 0.427 58 S N 2.767 118.368 115.700 -0.165 0.000 2.494 58 S HA -0.012 4.463 4.470 0.009 0.000 0.312 58 S C 1.386 175.931 174.600 -0.092 0.000 1.121 58 S CA -0.039 58.111 58.200 -0.085 0.000 1.068 58 S CB -0.046 63.140 63.200 -0.023 0.000 1.141 58 S HN 0.792 nan 8.310 nan 0.000 0.527 59 T N 2.413 116.915 114.554 -0.086 0.000 2.714 59 T HA -0.260 4.095 4.350 0.009 0.000 0.268 59 T C 1.456 176.119 174.700 -0.060 0.000 1.036 59 T CA 1.931 63.984 62.100 -0.079 0.000 1.148 59 T CB -0.574 68.257 68.868 -0.061 0.000 0.856 59 T HN 0.632 nan 8.240 nan 0.000 0.462 60 E N 1.781 121.954 120.200 -0.045 0.000 2.012 60 E HA -0.127 4.229 4.350 0.009 0.000 0.197 60 E C 2.356 178.965 176.600 0.015 0.000 1.007 60 E CA 2.414 58.794 56.400 -0.033 0.000 0.816 60 E CB -0.721 28.930 29.700 -0.080 0.000 0.762 60 E HN 0.828 nan 8.360 nan 0.000 0.451 61 T N -3.438 111.151 114.554 0.058 0.000 3.105 61 T HA 0.324 4.679 4.350 0.009 0.000 0.253 61 T C 1.192 175.877 174.700 -0.025 0.000 1.047 61 T CA 0.425 62.547 62.100 0.038 0.000 0.944 61 T CB 0.088 68.991 68.868 0.058 0.000 1.016 61 T HN 0.401 nan 8.240 nan 0.000 0.544 62 G N 1.611 110.367 108.800 -0.075 0.000 2.249 62 G HA2 -0.245 3.720 3.960 0.009 0.000 0.273 62 G HA3 -0.245 3.720 3.960 0.009 0.000 0.273 62 G C -0.325 174.445 174.900 -0.216 0.000 1.036 62 G CA 0.089 45.095 45.100 -0.156 0.000 0.824 62 G HN 0.695 nan 8.290 nan 0.000 0.504 63 Q N -1.098 118.591 119.800 -0.184 0.000 2.245 63 Q HA 0.603 4.948 4.340 0.009 0.000 0.256 63 Q C -0.610 175.256 176.000 -0.222 0.000 0.942 63 Q CA -0.738 54.983 55.803 -0.138 0.000 0.896 63 Q CB 1.319 30.032 28.738 -0.040 0.000 1.272 63 Q HN 0.413 nan 8.270 nan 0.000 0.442 64 Y N 0.870 121.151 120.300 -0.031 0.000 2.323 64 Y HA 0.235 4.791 4.550 0.010 0.000 0.331 64 Y C 0.039 175.920 175.900 -0.032 0.000 1.092 64 Y CA -0.893 57.199 58.100 -0.014 0.000 1.150 64 Y CB 0.804 39.264 38.460 -0.001 0.000 1.200 64 Y HN 0.496 nan 8.280 nan 0.000 0.472 65 L N 3.716 125.034 121.223 0.158 0.000 2.485 65 L HA 0.267 4.612 4.340 0.009 0.000 0.275 65 L C -0.380 176.623 176.870 0.222 0.000 1.207 65 L CA 0.080 54.973 54.840 0.088 0.000 0.855 65 L CB 0.164 42.196 42.059 -0.045 0.000 1.114 65 L HN 0.838 nan 8.230 nan 0.000 0.485 66 C N 6.903 126.222 119.300 0.032 0.000 2.701 66 C HA 0.553 5.018 4.460 0.009 0.000 0.336 66 C C -0.513 174.495 174.990 0.030 0.000 1.123 66 C CA -1.044 57.926 59.018 -0.080 0.000 1.326 66 C CB 1.036 28.432 27.740 -0.573 0.000 1.833 66 C HN 0.951 nan 8.230 nan 0.000 0.473 67 M N 5.524 125.249 119.600 0.209 0.000 2.268 67 M HA 0.464 4.949 4.480 0.009 0.000 0.344 67 M C -0.363 176.147 176.300 0.350 0.000 1.106 67 M CA -0.055 55.432 55.300 0.312 0.000 1.010 67 M CB 1.002 33.833 32.600 0.385 0.000 1.649 67 M HN 0.916 nan 8.290 nan 0.000 0.443 68 D N 1.907 122.527 120.400 0.368 0.000 2.423 68 D HA 0.075 4.720 4.640 0.009 0.000 0.255 68 D C 0.723 177.159 176.300 0.227 0.000 1.174 68 D CA -0.372 53.818 54.000 0.318 0.000 1.008 68 D CB 0.563 41.488 40.800 0.208 0.000 1.101 68 D HN 0.615 nan 8.370 nan 0.000 0.516 69 T N -1.425 113.256 114.554 0.211 0.000 2.996 69 T HA -0.140 4.216 4.350 0.009 0.000 0.271 69 T C 0.497 175.290 174.700 0.154 0.000 1.126 69 T CA 1.190 63.401 62.100 0.187 0.000 1.103 69 T CB -0.430 68.547 68.868 0.182 0.000 0.870 69 T HN 0.348 nan 8.240 nan 0.000 0.528 70 D N -0.447 119.985 120.400 0.053 0.000 2.369 70 D HA 0.251 4.897 4.640 0.009 0.000 0.211 70 D C 1.442 177.521 176.300 -0.368 0.000 1.077 70 D CA 0.689 54.644 54.000 -0.076 0.000 0.842 70 D CB 0.369 41.132 40.800 -0.061 0.000 0.947 70 D HN 0.529 nan 8.370 nan 0.000 0.509 71 G N 1.271 109.857 108.800 -0.356 0.000 2.143 71 G HA2 -0.264 3.701 3.960 0.009 0.000 0.249 71 G HA3 -0.264 3.701 3.960 0.009 0.000 0.249 71 G C 0.231 175.008 174.900 -0.206 0.000 0.981 71 G CA -0.140 44.626 45.100 -0.556 0.000 0.665 71 G HN 0.298 nan 8.290 nan 0.000 0.528 72 L N 0.548 121.738 121.223 -0.056 0.000 2.312 72 L HA 0.584 4.929 4.340 0.009 0.000 0.281 72 L C 0.974 177.948 176.870 0.173 0.000 1.070 72 L CA -0.908 53.948 54.840 0.026 0.000 0.805 72 L CB 1.240 43.308 42.059 0.015 0.000 1.174 72 L HN 0.028 nan 8.230 nan 0.000 0.434 73 L N 4.095 125.408 121.223 0.150 0.000 2.350 73 L HA 0.422 4.768 4.340 0.009 0.000 0.275 73 L C -0.638 176.388 176.870 0.258 0.000 1.099 73 L CA -0.370 54.580 54.840 0.184 0.000 0.808 73 L CB 0.715 42.825 42.059 0.086 0.000 1.149 73 L HN 0.507 nan 8.230 nan 0.000 0.442 74 Y N 0.320 120.664 120.300 0.074 0.000 2.656 74 Y HA 0.704 5.259 4.550 0.008 0.000 0.334 74 Y C -0.230 175.713 175.900 0.071 0.000 1.179 74 Y CA -1.560 56.570 58.100 0.051 0.000 1.050 74 Y CB 0.910 39.396 38.460 0.042 0.000 1.308 74 Y HN 0.479 nan 8.280 nan 0.000 0.456 75 G N 0.858 109.704 108.800 0.077 0.000 2.355 75 G HA2 0.431 4.397 3.960 0.009 0.000 0.276 75 G HA3 0.431 4.397 3.960 0.009 0.000 0.276 75 G C -1.007 173.899 174.900 0.011 0.000 1.198 75 G CA -0.304 44.792 45.100 -0.007 0.000 0.876 75 G HN 0.758 nan 8.290 nan 0.000 0.478 76 S N 1.531 117.205 115.700 -0.043 0.000 2.552 76 S HA 0.248 4.724 4.470 0.009 0.000 0.314 76 S C 1.004 175.701 174.600 0.161 0.000 1.099 76 S CA -0.700 57.530 58.200 0.050 0.000 1.070 76 S CB 1.513 64.673 63.200 -0.066 0.000 0.998 76 S HN 0.532 nan 8.310 nan 0.000 0.474 77 Q N 2.124 122.010 119.800 0.143 0.000 2.170 77 Q HA -0.023 4.322 4.340 0.009 0.000 0.203 77 Q C 0.854 176.979 176.000 0.208 0.000 0.976 77 Q CA 1.172 57.063 55.803 0.148 0.000 0.858 77 Q CB -0.462 28.331 28.738 0.092 0.000 0.907 77 Q HN 0.879 nan 8.270 nan 0.000 0.433 78 T N -0.324 114.305 114.554 0.125 0.000 2.767 78 T HA 0.367 4.723 4.350 0.009 0.000 0.284 78 T C -2.496 172.112 174.700 -0.152 0.000 0.973 78 T CA -2.132 59.974 62.100 0.010 0.000 0.996 78 T CB 2.086 70.952 68.868 -0.003 0.000 0.927 78 T HN -0.071 nan 8.240 nan 0.000 0.456 79 P HA 0.129 nan 4.420 nan 0.000 0.230 79 P C -0.342 176.740 177.300 -0.363 0.000 1.791 79 P CA -0.404 62.197 63.100 -0.832 0.000 1.020 79 P CB -0.584 30.165 31.700 -1.586 0.000 1.977 80 N N 0.587 119.186 118.700 -0.167 0.000 2.294 80 N HA -0.071 4.675 4.740 0.009 0.000 0.275 80 N C 1.313 176.805 175.510 -0.029 0.000 1.291 80 N CA -0.429 52.576 53.050 -0.074 0.000 0.933 80 N CB -0.206 38.261 38.487 -0.033 0.000 1.096 80 N HN 0.195 nan 8.380 nan 0.000 0.525 81 E N -1.290 118.887 120.200 -0.037 0.000 2.204 81 E HA -0.189 4.166 4.350 0.009 0.000 0.194 81 E C 0.679 177.207 176.600 -0.120 0.000 0.989 81 E CA 1.091 57.451 56.400 -0.066 0.000 0.824 81 E CB -0.447 29.208 29.700 -0.074 0.000 0.756 81 E HN 0.697 nan 8.360 nan 0.000 0.477 82 E N -0.084 120.064 120.200 -0.087 0.000 2.511 82 E HA -0.004 4.351 4.350 0.009 0.000 0.196 82 E C 0.968 177.450 176.600 -0.197 0.000 1.066 82 E CA 0.263 56.603 56.400 -0.101 0.000 0.871 82 E CB 0.144 29.864 29.700 0.034 0.000 0.863 82 E HN 0.334 nan 8.360 nan 0.000 0.520 83 C N 0.694 119.904 119.300 -0.150 0.000 2.906 83 C HA 0.256 4.721 4.460 0.009 0.000 0.274 83 C C 0.859 175.743 174.990 -0.178 0.000 1.257 83 C CA -0.509 58.473 59.018 -0.061 0.000 1.695 83 C CB -0.553 27.239 27.740 0.087 0.000 1.958 83 C HN 0.292 nan 8.230 nan 0.000 0.619 84 L N 1.427 122.401 121.223 -0.414 0.000 2.290 84 L HA 0.451 4.797 4.340 0.009 0.000 0.284 84 L C -0.819 175.661 176.870 -0.651 0.000 1.078 84 L CA 0.193 54.734 54.840 -0.499 0.000 0.815 84 L CB 0.641 42.465 42.059 -0.391 0.000 1.162 84 L HN 0.157 nan 8.230 nan 0.000 0.435 85 F N 3.246 123.129 119.950 -0.113 0.000 2.551 85 F HA 0.448 4.982 4.527 0.012 0.000 0.316 85 F C -0.177 175.630 175.800 0.013 0.000 1.089 85 F CA -0.711 57.291 58.000 0.003 0.000 0.915 85 F CB 1.661 40.724 39.000 0.106 0.000 1.186 85 F HN 0.141 nan 8.300 nan 0.000 0.456 86 L N 2.443 123.787 121.223 0.201 0.000 2.268 86 L HA 0.312 4.657 4.340 0.009 0.000 0.289 86 L C 0.135 177.052 176.870 0.078 0.000 1.064 86 L CA -0.280 54.625 54.840 0.109 0.000 0.824 86 L CB 0.675 42.777 42.059 0.072 0.000 1.202 86 L HN 0.653 nan 8.230 nan 0.000 0.433 87 E N 5.199 125.415 120.200 0.027 0.000 2.259 87 E HA 0.282 4.638 4.350 0.009 0.000 0.281 87 E C -0.762 175.735 176.600 -0.171 0.000 1.037 87 E CA -0.574 55.696 56.400 -0.217 0.000 0.854 87 E CB 0.689 30.375 29.700 -0.025 0.000 1.051 87 E HN 0.436 nan 8.360 nan 0.000 0.409 88 R N 3.337 123.711 120.500 -0.210 0.000 2.771 88 R HA 0.346 4.692 4.340 0.009 0.000 0.274 88 R C -0.877 175.399 176.300 -0.039 0.000 0.987 88 R CA -1.113 54.942 56.100 -0.076 0.000 0.908 88 R CB 1.139 31.465 30.300 0.044 0.000 1.213 88 R HN 0.551 nan 8.270 nan 0.000 0.468 89 L N 1.294 122.510 121.223 -0.011 0.000 2.436 89 L HA 0.310 4.655 4.340 0.009 0.000 0.265 89 L C -0.288 176.624 176.870 0.070 0.000 1.168 89 L CA 0.397 55.251 54.840 0.023 0.000 0.815 89 L CB 0.586 42.642 42.059 -0.005 0.000 1.109 89 L HN 0.603 nan 8.230 nan 0.000 0.462 90 E N 2.263 122.517 120.200 0.090 0.000 2.290 90 E HA 0.307 4.662 4.350 0.009 0.000 0.274 90 E C -0.814 175.787 176.600 0.002 0.000 0.889 90 E CA -0.292 56.172 56.400 0.106 0.000 0.760 90 E CB 1.089 30.900 29.700 0.186 0.000 1.206 90 E HN 0.590 nan 8.360 nan 0.000 0.419 91 E N 3.062 123.220 120.200 -0.069 0.000 2.440 91 E HA -0.347 4.008 4.350 0.009 0.000 0.246 91 E C -0.377 175.894 176.600 -0.548 0.000 1.165 91 E CA 0.810 57.060 56.400 -0.250 0.000 0.726 91 E CB -1.473 28.102 29.700 -0.208 0.000 1.271 91 E HN 0.812 nan 8.360 nan 0.000 0.397 92 N N -2.352 116.180 118.700 -0.279 0.000 2.857 92 N HA -0.298 4.447 4.740 0.009 0.000 0.242 92 N C 0.515 175.919 175.510 -0.177 0.000 0.983 92 N CA 2.110 55.036 53.050 -0.207 0.000 0.934 92 N CB -1.050 37.346 38.487 -0.152 0.000 1.115 92 N HN 0.740 nan 8.380 nan 0.000 0.593 93 H N -4.744 114.270 119.070 -0.094 0.000 3.726 93 H HA 0.379 4.940 4.556 0.009 0.000 0.262 93 H C -0.398 174.834 175.328 -0.160 0.000 1.181 93 H CA -0.537 55.408 56.048 -0.170 0.000 1.143 93 H CB -0.263 29.328 29.762 -0.284 0.000 1.627 93 H HN 0.313 nan 8.280 nan 0.000 0.750 94 Y N 0.894 121.303 120.300 0.183 0.000 2.567 94 Y HA 0.512 5.067 4.550 0.009 0.000 0.333 94 Y C -0.301 175.675 175.900 0.126 0.000 1.106 94 Y CA -1.475 56.740 58.100 0.191 0.000 1.157 94 Y CB 1.374 39.940 38.460 0.176 0.000 1.277 94 Y HN 0.011 nan 8.280 nan 0.000 0.490 95 N N 0.430 119.359 118.700 0.382 0.000 2.372 95 N HA 0.375 5.120 4.740 0.009 0.000 0.291 95 N C -1.048 174.586 175.510 0.206 0.000 1.024 95 N CA -0.621 52.546 53.050 0.194 0.000 0.873 95 N CB 1.709 40.339 38.487 0.238 0.000 1.206 95 N HN 0.568 nan 8.380 nan 0.000 0.486 96 T N -1.335 113.216 114.554 -0.006 0.000 2.924 96 T HA 0.638 4.993 4.350 0.009 0.000 0.291 96 T C -1.150 173.444 174.700 -0.178 0.000 1.045 96 T CA -0.603 61.593 62.100 0.160 0.000 1.015 96 T CB 0.931 69.962 68.868 0.271 0.000 1.103 96 T HN 0.288 nan 8.240 nan 0.000 0.496 97 Y N 0.564 121.017 120.300 0.255 0.000 2.329 97 Y HA 0.575 5.130 4.550 0.008 0.000 0.328 97 Y C -0.262 175.759 175.900 0.202 0.000 0.992 97 Y CA -1.087 57.099 58.100 0.142 0.000 1.151 97 Y CB 1.380 39.772 38.460 -0.114 0.000 1.150 97 Y HN 0.597 nan 8.280 nan 0.000 0.450 98 I N 2.193 122.904 120.570 0.236 0.000 2.359 98 I HA 0.228 4.403 4.170 0.009 0.000 0.294 98 I C 0.394 176.658 176.117 0.245 0.000 0.987 98 I CA -0.599 60.734 61.300 0.055 0.000 1.225 98 I CB 1.603 39.477 38.000 -0.209 0.000 1.366 98 I HN 0.541 nan 8.210 nan 0.000 0.466 99 S N 5.635 121.478 115.700 0.238 0.000 2.515 99 S HA -0.008 4.468 4.470 0.009 0.000 0.285 99 S C 1.186 175.727 174.600 -0.098 0.000 1.265 99 S CA -0.067 58.167 58.200 0.057 0.000 1.079 99 S CB 0.376 63.722 63.200 0.243 0.000 0.877 99 S HN 0.749 nan 8.310 nan 0.000 0.493 100 K N 4.494 124.754 120.400 -0.233 0.000 2.025 100 K HA -0.106 4.219 4.320 0.009 0.000 0.207 100 K C 2.147 178.604 176.600 -0.238 0.000 1.049 100 K CA 1.468 57.637 56.287 -0.197 0.000 0.933 100 K CB -0.258 32.114 32.500 -0.212 0.000 0.714 100 K HN 0.738 nan 8.250 nan 0.000 0.438 101 K N -0.265 119.943 120.400 -0.321 0.000 2.074 101 K HA -0.176 4.149 4.320 0.009 0.000 0.209 101 K C 0.837 177.044 176.600 -0.654 0.000 1.048 101 K CA 1.551 57.546 56.287 -0.487 0.000 0.926 101 K CB -0.014 32.123 32.500 -0.605 0.000 0.713 101 K HN 0.383 nan 8.250 nan 0.000 0.444 102 H N -1.103 117.836 119.070 -0.219 0.000 2.488 102 H HA 0.240 4.797 4.556 0.003 0.000 0.294 102 H C 1.108 176.215 175.328 -0.369 0.000 1.088 102 H CA 0.399 56.210 56.048 -0.394 0.000 1.086 102 H CB 0.750 30.168 29.762 -0.573 0.000 1.569 102 H HN 0.272 nan 8.280 nan 0.000 0.548 103 A N 1.615 124.321 122.820 -0.191 0.000 1.978 103 A HA -0.201 4.124 4.320 0.009 0.000 0.220 103 A C 2.317 179.809 177.584 -0.152 0.000 1.170 103 A CA 1.637 53.579 52.037 -0.158 0.000 0.636 103 A CB -0.023 18.908 19.000 -0.115 0.000 0.810 103 A HN 0.408 nan 8.150 nan 0.000 0.448 104 E N 0.724 120.826 120.200 -0.163 0.000 2.274 104 E HA -0.152 4.203 4.350 0.009 0.000 0.194 104 E C 1.231 177.751 176.600 -0.133 0.000 0.996 104 E CA 1.361 57.690 56.400 -0.120 0.000 0.840 104 E CB -0.407 29.227 29.700 -0.111 0.000 0.772 104 E HN 0.633 nan 8.360 nan 0.000 0.491 105 K N 0.340 120.578 120.400 -0.270 0.000 2.404 105 K HA 0.067 4.392 4.320 0.009 0.000 0.194 105 K C -0.354 176.191 176.600 -0.091 0.000 1.023 105 K CA 0.110 56.223 56.287 -0.290 0.000 1.094 105 K CB 0.015 32.041 32.500 -0.791 0.000 0.841 105 K HN -0.028 nan 8.250 nan 0.000 0.523 106 N N 0.509 119.153 118.700 -0.093 0.000 2.708 106 N HA -0.156 4.589 4.740 0.009 0.000 0.255 106 N C -1.752 173.835 175.510 0.128 0.000 1.046 106 N CA 0.715 53.733 53.050 -0.052 0.000 0.715 106 N CB -1.046 37.562 38.487 0.203 0.000 0.895 106 N HN 0.224 nan 8.380 nan 0.000 0.545 107 W N 0.911 122.113 121.300 -0.163 0.000 2.314 107 W HA 0.510 5.172 4.660 0.003 0.000 0.310 107 W C 0.365 176.817 176.519 -0.111 0.000 1.075 107 W CA -0.680 56.654 57.345 -0.019 0.000 1.253 107 W CB -0.215 29.270 29.460 0.042 0.000 1.238 107 W HN -0.003 nan 8.180 nan 0.000 0.440 108 F N 1.103 121.193 119.950 0.233 0.000 2.509 108 F HA 0.530 5.063 4.527 0.011 0.000 0.334 108 F C 0.403 176.301 175.800 0.163 0.000 1.060 108 F CA -1.404 56.699 58.000 0.172 0.000 0.997 108 F CB 0.402 39.437 39.000 0.059 0.000 1.271 108 F HN -0.268 nan 8.300 nan 0.000 0.488 109 V N 1.016 121.152 119.914 0.370 0.000 2.498 109 V HA 0.722 4.848 4.120 0.009 0.000 0.279 109 V C 0.225 176.514 176.094 0.325 0.000 1.048 109 V CA -0.115 62.294 62.300 0.182 0.000 0.967 109 V CB 0.735 32.485 31.823 -0.122 0.000 0.988 109 V HN 0.879 nan 8.190 nan 0.000 0.473 110 G N 4.549 113.491 108.800 0.236 0.000 2.755 110 G HA2 0.601 4.566 3.960 0.009 0.000 0.297 110 G HA3 0.601 4.566 3.960 0.009 0.000 0.297 110 G C -1.728 173.224 174.900 0.087 0.000 1.441 110 G CA -0.713 44.512 45.100 0.209 0.000 0.964 110 G HN 0.574 nan 8.290 nan 0.000 0.540 111 L N 1.673 122.899 121.223 0.006 0.000 2.313 111 L HA 0.463 4.809 4.340 0.009 0.000 0.283 111 L C 0.522 177.297 176.870 -0.158 0.000 1.013 111 L CA -0.904 53.885 54.840 -0.085 0.000 0.816 111 L CB 1.941 43.949 42.059 -0.085 0.000 1.236 111 L HN 0.409 nan 8.230 nan 0.000 0.419 112 K N 1.908 122.217 120.400 -0.152 0.000 2.149 112 K HA 0.149 4.475 4.320 0.009 0.000 0.245 112 K C 0.709 177.238 176.600 -0.120 0.000 1.024 112 K CA -0.412 55.795 56.287 -0.134 0.000 0.899 112 K CB 0.881 33.314 32.500 -0.112 0.000 1.038 112 K HN 0.408 nan 8.250 nan 0.000 0.496 113 K N 0.940 121.299 120.400 -0.069 0.000 2.280 113 K HA -0.164 4.161 4.320 0.009 0.000 0.202 113 K C 1.061 177.707 176.600 0.077 0.000 1.047 113 K CA 1.613 57.902 56.287 0.003 0.000 0.942 113 K CB -0.215 32.272 32.500 -0.022 0.000 0.739 113 K HN 0.512 nan 8.250 nan 0.000 0.457 114 N N -0.685 118.002 118.700 -0.021 0.000 2.322 114 N HA 0.050 4.796 4.740 0.009 0.000 0.194 114 N C 0.837 176.249 175.510 -0.162 0.000 1.126 114 N CA 0.596 53.636 53.050 -0.018 0.000 0.845 114 N CB 0.772 39.239 38.487 -0.034 0.000 0.976 114 N HN 0.148 nan 8.380 nan 0.000 0.475 115 G N -0.603 107.885 108.800 -0.520 0.000 2.176 115 G HA2 -0.300 3.665 3.960 0.009 0.000 0.253 115 G HA3 -0.300 3.665 3.960 0.009 0.000 0.253 115 G C 0.058 174.701 174.900 -0.429 0.000 0.979 115 G CA 0.379 44.872 45.100 -1.011 0.000 0.641 115 G HN 0.855 nan 8.290 nan 0.000 0.530 116 S N -0.758 114.791 115.700 -0.251 0.000 2.585 116 S HA 0.624 5.099 4.470 0.009 0.000 0.277 116 S C 0.640 175.163 174.600 -0.127 0.000 1.241 116 S CA -0.258 57.852 58.200 -0.149 0.000 1.041 116 S CB 1.890 65.030 63.200 -0.101 0.000 0.987 116 S HN 0.776 nan 8.310 nan 0.000 0.512 117 C N 3.051 122.301 119.300 -0.084 0.000 2.662 117 C HA 0.317 4.782 4.460 0.009 0.000 0.420 117 C C 1.144 176.098 174.990 -0.059 0.000 1.314 117 C CA -0.262 58.724 59.018 -0.054 0.000 1.963 117 C CB -0.539 27.185 27.740 -0.027 0.000 2.686 117 C HN 0.849 nan 8.230 nan 0.000 0.609 118 K N 1.725 122.094 120.400 -0.052 0.000 2.126 118 K HA 0.341 4.667 4.320 0.009 0.000 0.257 118 K C 0.217 176.768 176.600 -0.081 0.000 1.007 118 K CA -0.335 55.909 56.287 -0.071 0.000 0.928 118 K CB 0.632 33.087 32.500 -0.074 0.000 1.013 118 K HN 0.637 nan 8.250 nan 0.000 0.473 119 R N 0.407 120.831 120.500 -0.126 0.000 2.486 119 R HA 0.139 4.484 4.340 0.009 0.000 0.286 119 R C 1.225 177.340 176.300 -0.309 0.000 0.999 119 R CA 0.093 56.072 56.100 -0.202 0.000 0.993 119 R CB 1.067 31.240 30.300 -0.211 0.000 1.084 119 R HN 0.877 nan 8.270 nan 0.000 0.487 120 G N 4.158 112.649 108.800 -0.515 0.000 2.719 120 G HA2 -0.278 3.688 3.960 0.009 0.000 0.219 120 G HA3 -0.278 3.688 3.960 0.009 0.000 0.219 120 G C -1.076 173.306 174.900 -0.862 0.000 1.234 120 G CA 0.779 45.373 45.100 -0.843 0.000 0.788 120 G HN 0.583 nan 8.290 nan 0.000 0.619 121 P HA -0.079 nan 4.420 nan 0.000 0.220 121 P C 1.727 179.002 177.300 -0.041 0.000 1.144 121 P CA 0.938 63.879 63.100 -0.265 0.000 0.800 121 P CB 0.056 31.651 31.700 -0.175 0.000 0.772 122 R N -0.885 119.545 120.500 -0.118 0.000 2.299 122 R HA 0.100 4.446 4.340 0.009 0.000 0.197 122 R C 1.087 177.350 176.300 -0.062 0.000 0.971 122 R CA 0.648 56.724 56.100 -0.041 0.000 1.030 122 R CB -1.370 28.878 30.300 -0.086 0.000 0.932 122 R HN 0.325 nan 8.270 nan 0.000 0.477 123 T N -0.345 114.194 114.554 -0.025 0.000 2.944 123 T HA 0.519 4.874 4.350 0.009 0.000 0.284 123 T C 0.034 174.766 174.700 0.054 0.000 1.010 123 T CA -0.618 61.430 62.100 -0.087 0.000 1.025 123 T CB 1.791 70.725 68.868 0.110 0.000 1.079 123 T HN 0.445 nan 8.240 nan 0.000 0.516 124 H N -1.527 117.527 119.070 -0.027 0.000 2.984 124 H HA 0.168 4.729 4.556 0.008 0.000 0.298 124 H C -1.725 173.398 175.328 -0.342 0.000 1.378 124 H CA -1.002 55.044 56.048 -0.005 0.000 1.241 124 H CB -0.301 29.529 29.762 0.113 0.000 1.894 124 H HN 0.565 nan 8.280 nan 0.000 0.511 125 Y N 0.567 120.891 120.300 0.040 0.000 2.683 125 Y HA 0.250 4.806 4.550 0.009 0.000 0.340 125 Y C 1.873 177.786 175.900 0.023 0.000 1.245 125 Y CA 2.804 60.861 58.100 -0.072 0.000 1.485 125 Y CB 0.286 38.810 38.460 0.107 0.000 1.328 125 Y HN 1.060 nan 8.280 nan 0.000 0.603 126 G N 1.102 109.984 108.800 0.136 0.000 2.232 126 G HA2 -0.226 3.740 3.960 0.009 0.000 0.226 126 G HA3 -0.226 3.740 3.960 0.009 0.000 0.226 126 G C 0.073 174.980 174.900 0.011 0.000 0.996 126 G CA -0.208 44.952 45.100 0.100 0.000 0.626 126 G HN 0.545 nan 8.290 nan 0.000 0.509 127 Q N 0.094 119.829 119.800 -0.109 0.000 2.259 127 Q HA 0.505 4.851 4.340 0.009 0.000 0.246 127 Q C 0.922 176.797 176.000 -0.209 0.000 0.920 127 Q CA -0.699 54.991 55.803 -0.189 0.000 0.895 127 Q CB 0.963 29.492 28.738 -0.348 0.000 1.220 127 Q HN 0.045 nan 8.270 nan 0.000 0.439 128 K N 0.912 121.195 120.400 -0.194 0.000 2.243 128 K HA -0.002 4.323 4.320 0.009 0.000 0.201 128 K C 1.658 178.059 176.600 -0.332 0.000 1.051 128 K CA 0.832 56.974 56.287 -0.242 0.000 0.970 128 K CB -0.223 32.163 32.500 -0.189 0.000 0.755 128 K HN 0.662 nan 8.250 nan 0.000 0.465 129 A N 2.004 124.648 122.820 -0.293 0.000 2.076 129 A HA -0.123 4.202 4.320 0.009 0.000 0.220 129 A C 2.041 179.417 177.584 -0.346 0.000 1.160 129 A CA 1.307 53.159 52.037 -0.308 0.000 0.653 129 A CB -0.763 18.103 19.000 -0.223 0.000 0.801 129 A HN 0.455 nan 8.150 nan 0.000 0.455 130 I N -3.136 117.244 120.570 -0.318 0.000 3.578 130 I HA 0.244 4.419 4.170 0.009 0.000 0.295 130 I C -0.118 175.899 176.117 -0.166 0.000 1.280 130 I CA -0.109 61.079 61.300 -0.187 0.000 1.347 130 I CB -0.136 37.638 38.000 -0.377 0.000 1.051 130 I HN 0.005 nan 8.210 nan 0.000 0.460 131 L N 2.260 123.230 121.223 -0.423 0.000 2.325 131 L HA 0.406 4.751 4.340 0.009 0.000 0.284 131 L C -0.849 175.639 176.870 -0.636 0.000 1.089 131 L CA -0.081 54.480 54.840 -0.464 0.000 0.836 131 L CB 0.001 41.608 42.059 -0.753 0.000 1.184 131 L HN 0.025 nan 8.230 nan 0.000 0.444 132 F N 3.457 123.387 119.950 -0.033 0.000 2.523 132 F HA 0.624 5.156 4.527 0.009 0.000 0.329 132 F C -0.047 175.912 175.800 0.266 0.000 1.061 132 F CA -0.699 57.355 58.000 0.090 0.000 0.967 132 F CB 1.865 40.989 39.000 0.208 0.000 1.218 132 F HN 0.239 nan 8.300 nan 0.000 0.480 133 L N 4.314 125.843 121.223 0.511 0.000 2.406 133 L HA 0.457 4.802 4.340 0.009 0.000 0.270 133 L C -2.535 174.595 176.870 0.434 0.000 0.982 133 L CA -2.032 53.105 54.840 0.494 0.000 0.843 133 L CB 2.230 44.603 42.059 0.523 0.000 1.225 133 L HN 0.285 nan 8.230 nan 0.000 0.412 134 P HA 0.217 nan 4.420 nan 0.000 0.276 134 P C -1.264 176.162 177.300 0.211 0.000 1.243 134 P CA -0.033 63.232 63.100 0.274 0.000 0.768 134 P CB 1.079 32.922 31.700 0.239 0.000 0.856 135 L N 5.383 126.720 121.223 0.190 0.000 2.354 135 L HA 0.530 4.876 4.340 0.009 0.000 0.269 135 L C -2.397 174.508 176.870 0.058 0.000 1.005 135 L CA -3.016 51.895 54.840 0.118 0.000 0.819 135 L CB 2.199 44.337 42.059 0.132 0.000 1.311 135 L HN 0.108 nan 8.230 nan 0.000 0.423 136 P HA 0.059 nan 4.420 nan 0.000 0.269 136 P C -0.376 176.905 177.300 -0.030 0.000 1.209 136 P CA -0.333 62.769 63.100 0.003 0.000 0.776 136 P CB 0.642 32.340 31.700 -0.002 0.000 0.876 137 V N 0.000 119.892 119.914 -0.036 0.000 2.409 137 V HA 0.000 4.125 4.120 0.009 0.000 0.244 137 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 137 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556