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 3cri_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN SNCLFLERLE 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 0.000 175.827 175.800 0.045 0.000 0.967 1 F CA 0.000 58.027 58.000 0.044 0.000 1.383 1 F CB 0.000 39.020 39.000 0.033 0.000 1.145 2 N N 3.280 121.987 118.700 0.011 0.000 2.430 2 N HA 0.451 5.191 4.740 -0.000 0.000 0.265 2 N C -0.525 174.913 175.510 -0.120 0.000 1.100 2 N CA 0.131 53.169 53.050 -0.021 0.000 0.961 2 N CB 1.554 40.057 38.487 0.027 0.000 1.075 2 N HN 0.305 nan 8.380 nan 0.000 0.478 3 L N 3.508 124.635 121.223 -0.161 0.000 2.344 3 L HA 0.554 4.894 4.340 -0.000 0.000 0.272 3 L C -1.900 174.921 176.870 -0.082 0.000 1.035 3 L CA -1.888 52.846 54.840 -0.176 0.000 0.807 3 L CB 1.458 43.373 42.059 -0.239 0.000 1.237 3 L HN 0.242 nan 8.230 nan 0.000 0.442 4 P HA 0.270 nan 4.420 nan 0.000 0.277 4 P C -2.608 174.669 177.300 -0.040 0.000 1.240 4 P CA -1.234 61.849 63.100 -0.028 0.000 0.798 4 P CB 0.204 31.898 31.700 -0.009 0.000 0.979 5 P HA 0.447 nan 4.420 nan 0.000 0.276 5 P C 0.111 177.375 177.300 -0.060 0.000 1.244 5 P CA 0.295 63.370 63.100 -0.043 0.000 0.801 5 P CB 0.722 32.407 31.700 -0.025 0.000 1.006 6 G N 1.013 109.760 108.800 -0.089 0.000 2.353 6 G HA2 0.166 4.126 3.960 -0.000 0.000 0.615 6 G HA3 0.166 4.126 3.960 -0.000 0.000 0.615 6 G C -1.464 173.303 174.900 -0.221 0.000 1.280 6 G CA -0.333 44.700 45.100 -0.113 0.000 1.000 6 G HN 1.014 nan 8.290 nan 0.000 0.516 7 N N -2.778 115.777 118.700 -0.242 0.000 2.697 7 N HA 0.672 5.412 4.740 -0.000 0.000 0.272 7 N C -0.387 174.919 175.510 -0.340 0.000 1.381 7 N CA -0.987 51.848 53.050 -0.359 0.000 0.797 7 N CB 0.842 39.240 38.487 -0.148 0.000 1.523 7 N HN 0.488 nan 8.380 nan 0.000 0.518 8 Y N -0.625 119.705 120.300 0.049 0.000 2.571 8 Y HA 0.424 4.974 4.550 -0.000 0.000 0.275 8 Y C 1.289 177.214 175.900 0.041 0.000 1.179 8 Y CA -0.550 57.582 58.100 0.052 0.000 1.242 8 Y CB -0.096 38.404 38.460 0.067 0.000 1.126 8 Y HN 0.479 nan 8.280 nan 0.000 0.524 9 K N 0.984 121.457 120.400 0.121 0.000 1.973 9 K HA -0.099 4.221 4.320 -0.000 0.000 0.212 9 K C 0.514 177.157 176.600 0.072 0.000 1.047 9 K CA 1.278 57.615 56.287 0.084 0.000 0.937 9 K CB -0.005 32.522 32.500 0.045 0.000 0.721 9 K HN 0.178 nan 8.250 nan 0.000 0.440 10 K N 1.381 121.815 120.400 0.057 0.000 2.098 10 K HA 0.221 4.541 4.320 -0.000 0.000 0.261 10 K C -2.453 174.177 176.600 0.051 0.000 0.987 10 K CA -2.141 54.171 56.287 0.042 0.000 0.916 10 K CB 0.961 33.476 32.500 0.025 0.000 1.039 10 K HN -0.024 nan 8.250 nan 0.000 0.455 11 P HA 0.099 nan 4.420 nan 0.000 0.272 11 P C -1.111 176.203 177.300 0.024 0.000 1.240 11 P CA -0.159 62.953 63.100 0.021 0.000 0.791 11 P CB 0.775 32.469 31.700 -0.009 0.000 0.978 12 K N 0.180 120.595 120.400 0.025 0.000 2.466 12 K HA 0.625 4.945 4.320 -0.000 0.000 0.260 12 K C -0.781 175.836 176.600 0.029 0.000 1.011 12 K CA -0.904 55.407 56.287 0.040 0.000 0.871 12 K CB 1.688 34.237 32.500 0.082 0.000 1.404 12 K HN 0.312 nan 8.250 nan 0.000 0.450 13 L N 2.399 123.660 121.223 0.064 0.000 2.313 13 L HA 0.462 4.802 4.340 -0.000 0.000 0.283 13 L C -0.763 176.278 176.870 0.285 0.000 1.013 13 L CA -0.879 54.021 54.840 0.100 0.000 0.816 13 L CB 1.019 43.044 42.059 -0.057 0.000 1.236 13 L HN 0.355 nan 8.230 nan 0.000 0.419 14 L N 4.056 125.472 121.223 0.322 0.000 2.270 14 L HA 0.305 4.645 4.340 -0.000 0.000 0.286 14 L C -0.713 176.542 176.870 0.642 0.000 1.059 14 L CA -0.454 54.630 54.840 0.407 0.000 0.839 14 L CB 0.566 42.680 42.059 0.091 0.000 1.221 14 L HN 0.497 nan 8.230 nan 0.000 0.431 15 Y N 3.718 124.291 120.300 0.455 0.000 2.404 15 Y HA 0.173 4.723 4.550 -0.000 0.000 0.344 15 Y C 0.213 176.130 175.900 0.028 0.000 0.995 15 Y CA -0.229 57.971 58.100 0.167 0.000 1.201 15 Y CB 1.011 39.523 38.460 0.086 0.000 1.151 15 Y HN 0.600 nan 8.280 nan 0.000 0.517 16 C N 6.535 125.554 119.300 -0.469 0.000 2.394 16 C HA 0.198 4.658 4.460 -0.000 0.000 0.362 16 C C 1.593 176.221 174.990 -0.604 0.000 1.268 16 C CA 0.238 58.808 59.018 -0.747 0.000 1.828 16 C CB -1.006 26.306 27.740 -0.713 0.000 2.442 16 C HN 1.063 nan 8.230 nan 0.000 0.549 17 S N 4.372 119.862 115.700 -0.350 0.000 2.474 17 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 17 S C 1.639 176.110 174.600 -0.215 0.000 0.997 17 S CA 1.333 59.445 58.200 -0.146 0.000 0.949 17 S CB -0.399 62.728 63.200 -0.123 0.000 0.766 17 S HN 0.882 nan 8.310 nan 0.000 0.517 18 N N 2.837 121.362 118.700 -0.292 0.000 2.006 18 N HA -0.030 4.710 4.740 -0.000 0.000 0.196 18 N C 1.607 177.027 175.510 -0.150 0.000 1.057 18 N CA 2.095 55.019 53.050 -0.211 0.000 0.853 18 N CB -1.006 37.348 38.487 -0.221 0.000 1.051 18 N HN 0.500 nan 8.380 nan 0.000 0.423 19 G N -2.810 105.914 108.800 -0.126 0.000 3.159 19 G HA2 0.358 4.318 3.960 -0.000 0.000 0.232 19 G HA3 0.358 4.318 3.960 -0.000 0.000 0.232 19 G C 0.646 175.359 174.900 -0.311 0.000 1.116 19 G CA 0.336 45.403 45.100 -0.054 0.000 0.767 19 G HN 0.694 nan 8.290 nan 0.000 0.547 20 G N -0.052 108.452 108.800 -0.493 0.000 2.143 20 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 20 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 20 G C 0.080 174.326 174.900 -1.090 0.000 0.991 20 G CA 0.290 44.851 45.100 -0.899 0.000 0.689 20 G HN 0.705 nan 8.290 nan 0.000 0.522 21 H N -1.128 117.524 119.070 -0.697 0.000 2.488 21 H HA 0.657 5.213 4.556 -0.000 0.000 0.347 21 H C -0.027 174.996 175.328 -0.508 0.000 1.174 21 H CA -0.334 55.418 56.048 -0.492 0.000 1.307 21 H CB 0.568 30.198 29.762 -0.221 0.000 1.517 21 H HN 0.106 nan 8.280 nan 0.000 0.554 22 F N 1.236 121.227 119.950 0.068 0.000 2.408 22 F HA 0.159 4.685 4.527 -0.000 0.000 0.344 22 F C 0.028 175.902 175.800 0.123 0.000 1.112 22 F CA -0.928 57.137 58.000 0.109 0.000 1.096 22 F CB 0.654 39.719 39.000 0.108 0.000 1.129 22 F HN 0.296 nan 8.300 nan 0.000 0.486 23 L N 4.941 126.362 121.223 0.330 0.000 2.540 23 L HA 0.148 4.488 4.340 -0.000 0.000 0.276 23 L C 0.043 176.984 176.870 0.119 0.000 1.212 23 L CA 0.598 55.545 54.840 0.177 0.000 0.893 23 L CB -0.034 42.048 42.059 0.038 0.000 1.138 23 L HN 0.708 nan 8.230 nan 0.000 0.491 24 R N 5.281 125.829 120.500 0.080 0.000 2.628 24 R HA 0.603 4.943 4.340 -0.000 0.000 0.288 24 R C -1.434 174.882 176.300 0.026 0.000 0.980 24 R CA -0.696 55.446 56.100 0.071 0.000 0.891 24 R CB 1.112 31.472 30.300 0.101 0.000 1.188 24 R HN 0.732 nan 8.270 nan 0.000 0.450 25 I N 6.337 126.922 120.570 0.025 0.000 2.405 25 I HA 0.226 4.396 4.170 -0.000 0.000 0.280 25 I C -0.067 176.024 176.117 -0.044 0.000 1.027 25 I CA -0.606 60.689 61.300 -0.009 0.000 1.161 25 I CB 1.316 39.303 38.000 -0.021 0.000 1.300 25 I HN 0.453 nan 8.210 nan 0.000 0.463 26 L N 7.490 128.653 121.223 -0.100 0.000 2.473 26 L HA 0.151 4.491 4.340 -0.000 0.000 0.268 26 L C -1.232 175.511 176.870 -0.211 0.000 1.215 26 L CA -1.230 53.463 54.840 -0.244 0.000 0.823 26 L CB 0.299 42.260 42.059 -0.164 0.000 1.099 26 L HN 0.302 nan 8.230 nan 0.000 0.483 27 P HA -0.174 nan 4.420 nan 0.000 0.216 27 P C 0.703 177.966 177.300 -0.062 0.000 1.150 27 P CA 1.122 64.141 63.100 -0.136 0.000 0.837 27 P CB 0.006 31.630 31.700 -0.126 0.000 0.786 28 D N -1.516 118.845 120.400 -0.065 0.000 2.378 28 D HA -0.002 4.637 4.640 -0.000 0.000 0.227 28 D C 1.404 177.707 176.300 0.005 0.000 1.012 28 D CA 0.999 54.984 54.000 -0.024 0.000 0.905 28 D CB -1.055 39.729 40.800 -0.027 0.000 0.895 28 D HN 0.262 nan 8.370 nan 0.000 0.532 29 G N -1.033 107.772 108.800 0.008 0.000 2.175 29 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 29 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 29 G C 0.341 175.285 174.900 0.074 0.000 0.982 29 G CA 0.238 45.376 45.100 0.064 0.000 0.641 29 G HN 0.487 nan 8.290 nan 0.000 0.527 30 T N 0.652 115.221 114.554 0.024 0.000 2.897 30 T HA 0.532 4.882 4.350 -0.000 0.000 0.294 30 T C 0.260 174.968 174.700 0.012 0.000 1.004 30 T CA 0.018 62.132 62.100 0.023 0.000 1.106 30 T CB 2.026 70.891 68.868 -0.005 0.000 0.949 30 T HN 0.417 nan 8.240 nan 0.000 0.520 31 V N 5.032 124.960 119.914 0.024 0.000 2.495 31 V HA 0.586 4.706 4.120 -0.000 0.000 0.298 31 V C -0.300 175.792 176.094 -0.004 0.000 1.031 31 V CA -0.621 61.684 62.300 0.008 0.000 0.871 31 V CB 1.771 33.601 31.823 0.012 0.000 0.988 31 V HN 1.091 nan 8.190 nan 0.000 0.432 32 D N 3.085 123.481 120.400 -0.007 0.000 3.309 32 D HA 0.619 5.259 4.640 -0.000 0.000 0.335 32 D C -0.269 176.029 176.300 -0.004 0.000 1.393 32 D CA -0.156 53.830 54.000 -0.023 0.000 0.963 32 D CB 1.442 42.220 40.800 -0.037 0.000 1.431 32 D HN 0.748 nan 8.370 nan 0.000 0.583 33 G N -1.654 107.122 108.800 -0.040 0.000 2.667 33 G HA2 0.554 4.513 3.960 -0.000 0.000 0.298 33 G HA3 0.554 4.513 3.960 -0.000 0.000 0.298 33 G C -1.473 173.488 174.900 0.103 0.000 1.377 33 G CA -0.418 44.699 45.100 0.028 0.000 0.964 33 G HN 0.580 nan 8.290 nan 0.000 0.493 34 T N -0.549 114.155 114.554 0.250 0.000 2.916 34 T HA 0.412 4.762 4.350 -0.000 0.000 0.305 34 T C 0.763 175.623 174.700 0.267 0.000 1.119 34 T CA -0.672 61.601 62.100 0.288 0.000 1.008 34 T CB 1.674 70.661 68.868 0.199 0.000 1.129 34 T HN 0.399 nan 8.240 nan 0.000 0.480 35 R N 1.277 121.857 120.500 0.133 0.000 2.275 35 R HA 0.082 4.422 4.340 -0.000 0.000 0.199 35 R C -0.119 176.320 176.300 0.233 0.000 0.989 35 R CA 0.103 56.214 56.100 0.019 0.000 1.016 35 R CB 0.009 30.223 30.300 -0.144 0.000 0.918 35 R HN 0.568 nan 8.270 nan 0.000 0.473 36 D N 1.310 121.842 120.400 0.220 0.000 2.344 36 D HA -0.023 4.617 4.640 -0.000 0.000 0.253 36 D C 1.044 177.452 176.300 0.181 0.000 1.255 36 D CA 0.047 54.153 54.000 0.177 0.000 0.894 36 D CB 0.699 41.567 40.800 0.112 0.000 1.067 36 D HN -0.065 nan 8.370 nan 0.000 0.492 37 R N 2.463 123.054 120.500 0.152 0.000 2.189 37 R HA -0.125 4.215 4.340 -0.000 0.000 0.223 37 R C 1.481 177.716 176.300 -0.108 0.000 1.092 37 R CA 1.377 57.427 56.100 -0.083 0.000 0.989 37 R CB 0.059 30.338 30.300 -0.035 0.000 0.876 37 R HN 0.505 nan 8.270 nan 0.000 0.457 38 S N -0.194 115.490 115.700 -0.027 0.000 2.461 38 S HA -0.096 4.373 4.470 -0.000 0.000 0.228 38 S C 0.675 175.249 174.600 -0.044 0.000 1.005 38 S CA 0.098 58.276 58.200 -0.037 0.000 0.942 38 S CB -0.210 62.984 63.200 -0.010 0.000 0.776 38 S HN 0.288 nan 8.310 nan 0.000 0.514 39 D N 1.734 122.126 120.400 -0.014 0.000 2.703 39 D HA -0.083 4.557 4.640 -0.000 0.000 0.225 39 D C 0.479 176.736 176.300 -0.073 0.000 1.119 39 D CA 0.527 54.528 54.000 0.002 0.000 0.845 39 D CB 0.554 41.393 40.800 0.066 0.000 1.182 39 D HN 0.312 nan 8.370 nan 0.000 0.493 40 Q N 2.257 121.965 119.800 -0.152 0.000 2.403 40 Q HA -0.051 4.289 4.340 -0.000 0.000 0.203 40 Q C 0.235 175.947 176.000 -0.480 0.000 0.932 40 Q CA 0.512 56.125 55.803 -0.317 0.000 0.945 40 Q CB 0.109 28.619 28.738 -0.379 0.000 1.045 40 Q HN 0.560 nan 8.270 nan 0.000 0.511 41 H N -0.597 118.459 119.070 -0.023 0.000 2.512 41 H HA 0.196 4.752 4.556 -0.000 0.000 0.276 41 H C 1.339 176.654 175.328 -0.022 0.000 1.126 41 H CA -0.045 55.989 56.048 -0.024 0.000 1.060 41 H CB 0.253 30.008 29.762 -0.012 0.000 1.646 41 H HN 0.167 nan 8.280 nan 0.000 0.571 42 I N -2.663 117.920 120.570 0.022 0.000 4.154 42 I HA 0.255 4.424 4.170 -0.000 0.000 0.334 42 I C -0.410 175.685 176.117 -0.037 0.000 1.371 42 I CA -0.400 60.910 61.300 0.016 0.000 1.110 42 I CB 0.436 38.443 38.000 0.011 0.000 1.085 42 I HN -0.129 nan 8.210 nan 0.000 0.398 43 Q N 3.058 122.821 119.800 -0.063 0.000 2.307 43 Q HA 0.615 4.955 4.340 -0.000 0.000 0.259 43 Q C -0.999 174.967 176.000 -0.057 0.000 0.998 43 Q CA 0.513 56.274 55.803 -0.069 0.000 0.923 43 Q CB 1.532 30.221 28.738 -0.082 0.000 1.196 43 Q HN 0.440 nan 8.270 nan 0.000 0.416 44 L N 2.075 123.270 121.223 -0.048 0.000 2.362 44 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 44 L C -0.388 176.459 176.870 -0.039 0.000 0.998 44 L CA -1.214 53.589 54.840 -0.061 0.000 0.820 44 L CB 1.839 43.848 42.059 -0.084 0.000 1.270 44 L HN 0.419 nan 8.230 nan 0.000 0.415 45 Q N 2.937 122.707 119.800 -0.050 0.000 2.340 45 Q HA 0.536 4.876 4.340 -0.000 0.000 0.259 45 Q C -1.390 174.610 176.000 0.000 0.000 0.964 45 Q CA -0.242 55.553 55.803 -0.013 0.000 0.900 45 Q CB 1.305 30.025 28.738 -0.030 0.000 1.228 45 Q HN 0.449 nan 8.270 nan 0.000 0.449 46 L N 2.614 123.864 121.223 0.046 0.000 2.343 46 L HA 0.709 5.049 4.340 -0.000 0.000 0.275 46 L C -0.197 176.609 176.870 -0.106 0.000 1.056 46 L CA 0.086 54.927 54.840 0.002 0.000 0.804 46 L CB 1.823 43.935 42.059 0.089 0.000 1.203 46 L HN 0.862 nan 8.230 nan 0.000 0.440 47 S N 0.812 116.370 115.700 -0.236 0.000 2.579 47 S HA 0.939 5.409 4.470 -0.000 0.000 0.272 47 S C -0.999 173.369 174.600 -0.387 0.000 1.141 47 S CA -0.758 57.275 58.200 -0.278 0.000 0.843 47 S CB 1.770 64.992 63.200 0.038 0.000 1.122 47 S HN 0.768 nan 8.310 nan 0.000 0.468 48 A N 0.682 123.311 122.820 -0.318 0.000 2.304 48 A HA 0.732 5.052 4.320 -0.000 0.000 0.323 48 A C 0.662 178.254 177.584 0.014 0.000 1.195 48 A CA -0.524 51.411 52.037 -0.168 0.000 0.826 48 A CB 1.186 20.168 19.000 -0.030 0.000 1.184 48 A HN 0.985 nan 8.150 nan 0.000 0.496 49 E N 1.860 122.047 120.200 -0.022 0.000 2.030 49 E HA 0.071 4.421 4.350 -0.000 0.000 0.189 49 E C 0.439 177.063 176.600 0.040 0.000 0.974 49 E CA 1.790 58.217 56.400 0.045 0.000 0.807 49 E CB 0.144 29.802 29.700 -0.070 0.000 0.771 49 E HN 0.598 nan 8.360 nan 0.000 0.451 50 S N -0.866 114.846 115.700 0.021 0.000 2.671 50 S HA 0.480 4.950 4.470 -0.000 0.000 0.299 50 S C -0.990 173.671 174.600 0.102 0.000 1.116 50 S CA -0.813 57.423 58.200 0.060 0.000 0.912 50 S CB 1.916 65.145 63.200 0.048 0.000 1.130 50 S HN 0.061 nan 8.310 nan 0.000 0.501 51 V N 2.102 122.108 119.914 0.153 0.000 2.557 51 V HA 0.328 4.448 4.120 -0.000 0.000 0.301 51 V C 1.517 177.750 176.094 0.232 0.000 1.026 51 V CA 1.716 64.145 62.300 0.216 0.000 1.137 51 V CB -0.318 31.675 31.823 0.283 0.000 0.917 51 V HN 1.357 nan 8.190 nan 0.000 0.484 52 G N 3.953 112.830 108.800 0.127 0.000 2.205 52 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.261 52 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.261 52 G C 0.014 174.949 174.900 0.058 0.000 0.980 52 G CA 0.274 45.384 45.100 0.017 0.000 0.632 52 G HN 0.717 nan 8.290 nan 0.000 0.533 53 E N 0.135 120.368 120.200 0.054 0.000 2.158 53 E HA 0.573 4.923 4.350 -0.000 0.000 0.271 53 E C 0.096 176.639 176.600 -0.095 0.000 0.911 53 E CA -0.446 55.942 56.400 -0.019 0.000 0.767 53 E CB 2.658 32.316 29.700 -0.069 0.000 1.120 53 E HN 0.796 nan 8.360 nan 0.000 0.405 54 V N 0.185 120.046 119.914 -0.088 0.000 3.074 54 V HA 0.575 4.695 4.120 -0.000 0.000 0.314 54 V C -1.362 174.622 176.094 -0.183 0.000 1.117 54 V CA -0.877 61.330 62.300 -0.154 0.000 1.014 54 V CB 1.204 33.003 31.823 -0.041 0.000 1.057 54 V HN 0.525 nan 8.190 nan 0.000 0.438 55 Y N 1.701 122.011 120.300 0.017 0.000 2.377 55 Y HA 0.750 5.300 4.550 -0.000 0.000 0.339 55 Y C 0.135 176.078 175.900 0.073 0.000 1.011 55 Y CA -0.995 57.175 58.100 0.117 0.000 1.093 55 Y CB 1.941 40.489 38.460 0.148 0.000 1.201 55 Y HN 0.560 nan 8.280 nan 0.000 0.455 56 I N 3.968 124.684 120.570 0.244 0.000 2.420 56 I HA 0.342 4.512 4.170 -0.000 0.000 0.282 56 I C -0.612 175.502 176.117 -0.004 0.000 1.019 56 I CA -0.717 60.588 61.300 0.008 0.000 1.130 56 I CB 1.341 39.215 38.000 -0.211 0.000 1.262 56 I HN 0.439 nan 8.210 nan 0.000 0.454 57 K N 4.461 124.798 120.400 -0.105 0.000 2.270 57 K HA 0.430 4.750 4.320 -0.000 0.000 0.255 57 K C -0.322 176.144 176.600 -0.222 0.000 0.936 57 K CA -0.459 55.640 56.287 -0.314 0.000 0.809 57 K CB 1.966 34.096 32.500 -0.617 0.000 1.131 57 K HN 0.499 nan 8.250 nan 0.000 0.427 58 S N 1.965 117.539 115.700 -0.210 0.000 2.510 58 S HA -0.001 4.469 4.470 -0.000 0.000 0.279 58 S C 1.194 175.716 174.600 -0.130 0.000 1.284 58 S CA -0.066 58.062 58.200 -0.119 0.000 1.059 58 S CB 0.564 63.729 63.200 -0.058 0.000 0.901 58 S HN 0.742 nan 8.310 nan 0.000 0.491 59 T N 2.104 116.599 114.554 -0.099 0.000 2.951 59 T HA -0.036 4.314 4.350 -0.000 0.000 0.268 59 T C 1.443 176.097 174.700 -0.076 0.000 1.073 59 T CA 1.049 63.095 62.100 -0.090 0.000 1.134 59 T CB -0.284 68.541 68.868 -0.072 0.000 0.884 59 T HN 0.638 nan 8.240 nan 0.000 0.479 60 E N 2.186 122.345 120.200 -0.069 0.000 2.072 60 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 60 E C 2.179 178.771 176.600 -0.013 0.000 0.982 60 E CA 1.850 58.212 56.400 -0.063 0.000 0.803 60 E CB -0.391 29.230 29.700 -0.131 0.000 0.755 60 E HN 0.743 nan 8.360 nan 0.000 0.453 61 T N -4.573 109.986 114.554 0.009 0.000 3.040 61 T HA 0.363 4.713 4.350 -0.000 0.000 0.266 61 T C 1.444 176.119 174.700 -0.041 0.000 1.005 61 T CA 0.461 62.567 62.100 0.010 0.000 0.906 61 T CB 0.539 69.436 68.868 0.048 0.000 1.082 61 T HN 0.303 nan 8.240 nan 0.000 0.531 62 G N 1.505 110.244 108.800 -0.101 0.000 2.184 62 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 62 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 62 G C -0.058 174.684 174.900 -0.262 0.000 0.975 62 G CA 0.313 45.306 45.100 -0.178 0.000 0.642 62 G HN 0.700 nan 8.290 nan 0.000 0.536 63 Q N -0.644 119.056 119.800 -0.168 0.000 2.373 63 Q HA 0.518 4.858 4.340 -0.000 0.000 0.255 63 Q C -0.462 175.395 176.000 -0.238 0.000 0.980 63 Q CA -0.132 55.605 55.803 -0.110 0.000 0.882 63 Q CB 0.598 29.321 28.738 -0.025 0.000 1.249 63 Q HN 0.446 nan 8.270 nan 0.000 0.438 64 Y N 0.780 121.060 120.300 -0.034 0.000 2.361 64 Y HA 0.255 4.805 4.550 -0.000 0.000 0.332 64 Y C -0.030 175.837 175.900 -0.055 0.000 1.101 64 Y CA -0.918 57.169 58.100 -0.023 0.000 1.137 64 Y CB 0.828 39.287 38.460 -0.002 0.000 1.207 64 Y HN 0.502 nan 8.280 nan 0.000 0.463 65 L N 3.120 124.412 121.223 0.114 0.000 2.456 65 L HA 0.578 4.918 4.340 -0.000 0.000 0.272 65 L C -0.220 176.746 176.870 0.160 0.000 1.189 65 L CA 0.324 55.186 54.840 0.037 0.000 0.846 65 L CB -0.120 41.894 42.059 -0.075 0.000 1.111 65 L HN 0.748 nan 8.230 nan 0.000 0.475 66 A N 6.053 128.843 122.820 -0.050 0.000 2.594 66 A HA 0.762 5.081 4.320 -0.000 0.000 0.291 66 A C -1.271 176.342 177.584 0.048 0.000 1.105 66 A CA -0.671 51.299 52.037 -0.111 0.000 0.694 66 A CB 1.420 20.029 19.000 -0.653 0.000 1.291 66 A HN 0.774 nan 8.150 nan 0.000 0.410 67 M N 1.914 121.648 119.600 0.223 0.000 2.327 67 M HA 0.472 4.952 4.480 -0.000 0.000 0.298 67 M C -1.438 175.134 176.300 0.454 0.000 1.065 67 M CA -0.553 54.972 55.300 0.376 0.000 0.916 67 M CB 1.591 34.439 32.600 0.413 0.000 1.630 67 M HN 0.951 nan 8.290 nan 0.000 0.442 68 D N 1.871 122.537 120.400 0.443 0.000 2.506 68 D HA 0.279 4.919 4.640 -0.000 0.000 0.272 68 D C 1.019 177.476 176.300 0.261 0.000 1.214 68 D CA -0.018 54.184 54.000 0.336 0.000 1.067 68 D CB 0.272 41.144 40.800 0.119 0.000 1.117 68 D HN 0.704 nan 8.370 nan 0.000 0.578 69 T N -3.753 110.934 114.554 0.222 0.000 2.946 69 T HA -0.145 4.205 4.350 -0.000 0.000 0.271 69 T C 0.661 175.457 174.700 0.160 0.000 1.104 69 T CA 0.976 63.193 62.100 0.194 0.000 1.114 69 T CB -0.317 68.654 68.868 0.172 0.000 0.867 69 T HN 0.355 nan 8.240 nan 0.000 0.513 70 D N 1.010 121.440 120.400 0.050 0.000 2.340 70 D HA 0.245 4.885 4.640 -0.000 0.000 0.217 70 D C 1.582 177.691 176.300 -0.318 0.000 1.081 70 D CA 0.628 54.588 54.000 -0.067 0.000 0.842 70 D CB 0.080 40.843 40.800 -0.063 0.000 0.934 70 D HN 0.607 nan 8.370 nan 0.000 0.511 71 G N 1.286 109.878 108.800 -0.347 0.000 2.153 71 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.252 71 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.252 71 G C 0.183 174.927 174.900 -0.259 0.000 0.994 71 G CA -0.008 44.713 45.100 -0.633 0.000 0.698 71 G HN 0.315 nan 8.290 nan 0.000 0.521 72 L N 0.170 121.347 121.223 -0.077 0.000 2.309 72 L HA 0.605 4.944 4.340 -0.000 0.000 0.282 72 L C 1.034 178.001 176.870 0.161 0.000 1.036 72 L CA -1.083 53.760 54.840 0.004 0.000 0.806 72 L CB 1.383 43.435 42.059 -0.012 0.000 1.220 72 L HN 0.029 nan 8.230 nan 0.000 0.429 73 L N 3.558 124.867 121.223 0.144 0.000 2.417 73 L HA 0.373 4.713 4.340 -0.000 0.000 0.268 73 L C -0.644 176.388 176.870 0.270 0.000 1.158 73 L CA -0.206 54.748 54.840 0.189 0.000 0.819 73 L CB 0.538 42.646 42.059 0.082 0.000 1.112 73 L HN 0.522 nan 8.230 nan 0.000 0.458 74 Y N -0.333 120.012 120.300 0.074 0.000 2.677 74 Y HA 0.665 5.215 4.550 0.000 0.000 0.334 74 Y C -0.327 175.616 175.900 0.072 0.000 1.196 74 Y CA -1.576 56.556 58.100 0.053 0.000 1.059 74 Y CB 0.925 39.414 38.460 0.049 0.000 1.315 74 Y HN 0.476 nan 8.280 nan 0.000 0.455 75 G N 1.125 109.977 108.800 0.087 0.000 2.333 75 G HA2 0.434 4.394 3.960 -0.000 0.000 0.290 75 G HA3 0.434 4.394 3.960 -0.000 0.000 0.290 75 G C -0.940 173.998 174.900 0.065 0.000 1.150 75 G CA -0.327 44.773 45.100 -0.000 0.000 0.895 75 G HN 0.744 nan 8.290 nan 0.000 0.444 76 S N 1.567 117.247 115.700 -0.033 0.000 2.489 76 S HA 0.227 4.697 4.470 -0.000 0.000 0.291 76 S C 1.181 175.883 174.600 0.169 0.000 1.151 76 S CA -0.700 57.563 58.200 0.104 0.000 1.082 76 S CB 1.387 64.594 63.200 0.011 0.000 1.019 76 S HN 0.540 nan 8.310 nan 0.000 0.492 77 Q N 1.953 121.850 119.800 0.161 0.000 2.291 77 Q HA 0.015 4.355 4.340 -0.000 0.000 0.205 77 Q C 0.863 176.960 176.000 0.163 0.000 0.970 77 Q CA 0.951 56.838 55.803 0.140 0.000 0.876 77 Q CB -0.353 28.444 28.738 0.097 0.000 0.935 77 Q HN 0.876 nan 8.270 nan 0.000 0.455 78 T N -1.643 112.978 114.554 0.111 0.000 2.893 78 T HA 0.448 4.798 4.350 -0.000 0.000 0.291 78 T C -2.839 171.723 174.700 -0.229 0.000 1.028 78 T CA -2.245 59.839 62.100 -0.027 0.000 0.995 78 T CB 2.900 71.743 68.868 -0.042 0.000 1.051 78 T HN -0.166 nan 8.240 nan 0.000 0.470 79 P HA 0.223 nan 4.420 nan 0.000 0.247 79 P C -0.929 176.166 177.300 -0.342 0.000 1.756 79 P CA -0.306 62.222 63.100 -0.952 0.000 1.117 79 P CB -0.463 30.080 31.700 -1.928 0.000 1.869 80 N N 0.146 118.776 118.700 -0.116 0.000 2.604 80 N HA 0.148 4.888 4.740 -0.000 0.000 0.297 80 N C 1.300 176.817 175.510 0.012 0.000 1.266 80 N CA -0.722 52.310 53.050 -0.030 0.000 0.961 80 N CB -0.238 38.238 38.487 -0.018 0.000 1.166 80 N HN -0.013 nan 8.380 nan 0.000 0.601 81 S N -1.067 114.620 115.700 -0.021 0.000 2.440 81 S HA -0.218 4.251 4.470 -0.000 0.000 0.238 81 S C 0.835 175.361 174.600 -0.123 0.000 1.010 81 S CA 1.158 59.315 58.200 -0.071 0.000 0.972 81 S CB -1.090 62.064 63.200 -0.077 0.000 0.774 81 S HN 0.647 nan 8.310 nan 0.000 0.501 82 N N -0.308 118.349 118.700 -0.071 0.000 2.461 82 N HA 0.124 4.864 4.740 -0.000 0.000 0.188 82 N C 0.357 175.762 175.510 -0.176 0.000 1.134 82 N CA 0.617 53.624 53.050 -0.072 0.000 0.878 82 N CB -0.077 38.463 38.487 0.089 0.000 0.972 82 N HN 0.463 nan 8.380 nan 0.000 0.456 83 C N 0.388 119.599 119.300 -0.148 0.000 3.038 83 C HA 0.325 4.785 4.460 -0.000 0.000 0.279 83 C C 0.638 175.496 174.990 -0.220 0.000 1.276 83 C CA -0.646 58.327 59.018 -0.076 0.000 1.697 83 C CB -0.960 26.866 27.740 0.143 0.000 2.032 83 C HN 0.303 nan 8.230 nan 0.000 0.636 84 L N 1.107 122.056 121.223 -0.456 0.000 2.312 84 L HA 0.514 4.854 4.340 -0.000 0.000 0.281 84 L C -0.762 175.729 176.870 -0.631 0.000 1.070 84 L CA 0.106 54.643 54.840 -0.504 0.000 0.805 84 L CB 0.820 42.622 42.059 -0.428 0.000 1.174 84 L HN 0.129 nan 8.230 nan 0.000 0.434 85 F N 2.644 122.532 119.950 -0.103 0.000 2.565 85 F HA 0.441 4.968 4.527 -0.000 0.000 0.313 85 F C -0.242 175.577 175.800 0.032 0.000 1.091 85 F CA -0.665 57.344 58.000 0.015 0.000 0.915 85 F CB 1.688 40.755 39.000 0.111 0.000 1.208 85 F HN 0.137 nan 8.300 nan 0.000 0.453 86 L N 2.565 123.905 121.223 0.195 0.000 2.283 86 L HA 0.281 4.621 4.340 -0.000 0.000 0.287 86 L C 0.177 177.107 176.870 0.100 0.000 1.073 86 L CA -0.181 54.722 54.840 0.105 0.000 0.822 86 L CB 0.649 42.742 42.059 0.057 0.000 1.186 86 L HN 0.646 nan 8.230 nan 0.000 0.436 87 E N 5.373 125.614 120.200 0.067 0.000 2.152 87 E HA 0.261 4.611 4.350 -0.000 0.000 0.285 87 E C -0.749 175.761 176.600 -0.149 0.000 1.043 87 E CA -0.617 55.719 56.400 -0.108 0.000 0.839 87 E CB 0.585 30.340 29.700 0.092 0.000 1.069 87 E HN 0.435 nan 8.360 nan 0.000 0.399 88 R N 3.226 123.613 120.500 -0.188 0.000 2.837 88 R HA 0.389 4.729 4.340 -0.000 0.000 0.271 88 R C -0.812 175.462 176.300 -0.044 0.000 0.993 88 R CA -1.133 54.915 56.100 -0.087 0.000 0.931 88 R CB 1.132 31.442 30.300 0.016 0.000 1.206 88 R HN 0.519 nan 8.270 nan 0.000 0.474 89 L N 1.191 122.412 121.223 -0.005 0.000 2.418 89 L HA 0.347 4.686 4.340 -0.000 0.000 0.265 89 L C -0.268 176.672 176.870 0.117 0.000 1.143 89 L CA 0.219 55.086 54.840 0.045 0.000 0.809 89 L CB 0.761 42.839 42.059 0.030 0.000 1.124 89 L HN 0.625 nan 8.230 nan 0.000 0.456 90 E N 2.090 122.391 120.200 0.167 0.000 2.292 90 E HA 0.329 4.679 4.350 -0.000 0.000 0.272 90 E C -0.851 175.898 176.600 0.248 0.000 0.881 90 E CA -0.273 56.257 56.400 0.217 0.000 0.754 90 E CB 1.087 30.937 29.700 0.250 0.000 1.201 90 E HN 0.592 nan 8.360 nan 0.000 0.425 91 E N 2.964 123.280 120.200 0.193 0.000 2.440 91 E HA -0.320 4.030 4.350 -0.000 0.000 0.246 91 E C -0.624 176.066 176.600 0.151 0.000 1.165 91 E CA 0.753 57.266 56.400 0.188 0.000 0.726 91 E CB -1.618 28.261 29.700 0.298 0.000 1.271 91 E HN 0.805 nan 8.360 nan 0.000 0.397 92 N N -1.764 116.999 118.700 0.106 0.000 2.681 92 N HA -0.288 4.452 4.740 -0.000 0.000 0.250 92 N C 0.408 175.959 175.510 0.068 0.000 1.133 92 N CA 1.837 54.924 53.050 0.062 0.000 0.732 92 N CB -1.040 37.462 38.487 0.026 0.000 1.107 92 N HN 0.771 nan 8.380 nan 0.000 0.559 93 H N -2.852 116.166 119.070 -0.087 0.000 1.933 93 H HA 0.114 4.670 4.556 -0.000 0.000 0.174 93 H C -0.257 174.887 175.328 -0.306 0.000 0.918 93 H CA -0.171 55.708 56.048 -0.281 0.000 0.958 93 H CB 0.567 30.003 29.762 -0.543 0.000 1.056 93 H HN 0.115 nan 8.280 nan 0.000 0.350 94 Y N 1.584 121.873 120.300 -0.018 0.000 2.326 94 Y HA 0.254 4.804 4.550 -0.000 0.000 0.324 94 Y C -0.057 175.851 175.900 0.013 0.000 1.291 94 Y CA -0.863 57.189 58.100 -0.080 0.000 1.348 94 Y CB 0.524 38.919 38.460 -0.109 0.000 1.294 94 Y HN 0.187 nan 8.280 nan 0.000 0.525 95 N N 0.198 119.033 118.700 0.226 0.000 2.421 95 N HA 0.423 5.163 4.740 -0.000 0.000 0.285 95 N C -0.892 174.659 175.510 0.069 0.000 1.027 95 N CA -0.620 52.472 53.050 0.071 0.000 0.918 95 N CB 1.452 39.994 38.487 0.091 0.000 1.152 95 N HN 0.656 nan 8.380 nan 0.000 0.485 96 T N -1.336 113.144 114.554 -0.124 0.000 2.924 96 T HA 0.621 4.971 4.350 -0.000 0.000 0.291 96 T C -1.178 173.327 174.700 -0.325 0.000 1.045 96 T CA -0.637 61.482 62.100 0.032 0.000 1.015 96 T CB 0.914 69.924 68.868 0.236 0.000 1.103 96 T HN 0.271 nan 8.240 nan 0.000 0.496 97 Y N 0.552 121.000 120.300 0.247 0.000 2.327 97 Y HA 0.564 5.114 4.550 -0.000 0.000 0.325 97 Y C -0.165 175.869 175.900 0.224 0.000 0.999 97 Y CA -1.133 57.053 58.100 0.143 0.000 1.195 97 Y CB 1.323 39.699 38.460 -0.141 0.000 1.132 97 Y HN 0.592 nan 8.280 nan 0.000 0.455 98 I N 2.366 123.077 120.570 0.235 0.000 2.359 98 I HA 0.204 4.374 4.170 -0.000 0.000 0.294 98 I C 0.386 176.636 176.117 0.221 0.000 0.987 98 I CA -0.713 60.603 61.300 0.026 0.000 1.225 98 I CB 1.564 39.417 38.000 -0.244 0.000 1.366 98 I HN 0.552 nan 8.210 nan 0.000 0.466 99 S N 6.053 121.891 115.700 0.231 0.000 2.515 99 S HA -0.026 4.444 4.470 -0.000 0.000 0.285 99 S C 1.217 175.742 174.600 -0.124 0.000 1.265 99 S CA -0.070 58.138 58.200 0.013 0.000 1.079 99 S CB 0.359 63.688 63.200 0.214 0.000 0.877 99 S HN 0.751 nan 8.310 nan 0.000 0.493 100 K N 4.373 124.621 120.400 -0.253 0.000 2.097 100 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 100 K C 2.069 178.520 176.600 -0.248 0.000 1.049 100 K CA 1.374 57.538 56.287 -0.205 0.000 0.933 100 K CB -0.551 31.820 32.500 -0.214 0.000 0.717 100 K HN 0.809 nan 8.250 nan 0.000 0.442 101 A N 0.357 122.979 122.820 -0.330 0.000 2.070 101 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 101 A C 0.866 177.992 177.584 -0.764 0.000 1.159 101 A CA 1.170 52.907 52.037 -0.500 0.000 0.656 101 A CB -0.295 18.384 19.000 -0.536 0.000 0.800 101 A HN 0.430 nan 8.150 nan 0.000 0.453 102 H N -1.966 116.968 119.070 -0.227 0.000 2.575 102 H HA 0.441 4.997 4.556 -0.000 0.000 0.256 102 H C 1.627 176.730 175.328 -0.375 0.000 1.162 102 H CA 0.312 56.109 56.048 -0.419 0.000 0.969 102 H CB -0.081 29.302 29.762 -0.631 0.000 1.796 102 H HN 0.468 nan 8.280 nan 0.000 0.607 103 A N 0.931 123.637 122.820 -0.191 0.000 1.978 103 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 103 A C 2.129 179.625 177.584 -0.146 0.000 1.170 103 A CA 1.482 53.428 52.037 -0.152 0.000 0.636 103 A CB -0.146 18.786 19.000 -0.114 0.000 0.810 103 A HN 0.368 nan 8.150 nan 0.000 0.448 104 E N -0.412 119.690 120.200 -0.164 0.000 2.268 104 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 104 E C 1.241 177.769 176.600 -0.120 0.000 0.995 104 E CA 1.010 57.338 56.400 -0.121 0.000 0.836 104 E CB 0.000 29.628 29.700 -0.120 0.000 0.763 104 E HN 0.572 nan 8.360 nan 0.000 0.491 105 K N 0.342 120.601 120.400 -0.235 0.000 2.397 105 K HA 0.105 4.424 4.320 -0.000 0.000 0.202 105 K C -0.256 176.348 176.600 0.007 0.000 1.022 105 K CA -0.142 56.034 56.287 -0.185 0.000 1.141 105 K CB 0.474 32.661 32.500 -0.522 0.000 0.857 105 K HN -0.035 nan 8.250 nan 0.000 0.514 106 N N 0.944 119.610 118.700 -0.057 0.000 2.714 106 N HA -0.163 4.577 4.740 -0.000 0.000 0.253 106 N C -1.581 173.933 175.510 0.006 0.000 1.024 106 N CA 0.732 53.710 53.050 -0.121 0.000 0.726 106 N CB -1.124 37.416 38.487 0.087 0.000 0.908 106 N HN 0.261 nan 8.380 nan 0.000 0.542 107 W N 0.948 122.113 121.300 -0.225 0.000 2.387 107 W HA 0.437 5.097 4.660 -0.000 0.000 0.310 107 W C 0.389 176.827 176.519 -0.135 0.000 1.181 107 W CA -0.517 56.771 57.345 -0.094 0.000 1.333 107 W CB -0.412 29.045 29.460 -0.005 0.000 1.286 107 W HN 0.028 nan 8.180 nan 0.000 0.455 108 F N 1.598 121.655 119.950 0.178 0.000 2.440 108 F HA 0.447 4.974 4.527 -0.000 0.000 0.328 108 F C 0.510 176.392 175.800 0.136 0.000 1.070 108 F CA -1.240 56.845 58.000 0.142 0.000 1.011 108 F CB 0.562 39.582 39.000 0.033 0.000 1.226 108 F HN -0.279 nan 8.300 nan 0.000 0.491 109 V N 1.602 121.731 119.914 0.360 0.000 2.555 109 V HA 0.620 4.740 4.120 -0.000 0.000 0.286 109 V C 0.395 176.675 176.094 0.310 0.000 1.044 109 V CA 0.104 62.509 62.300 0.175 0.000 1.026 109 V CB 0.542 32.298 31.823 -0.111 0.000 0.981 109 V HN 0.906 nan 8.190 nan 0.000 0.480 110 G N 4.367 113.302 108.800 0.226 0.000 2.703 110 G HA2 0.651 4.611 3.960 -0.000 0.000 0.294 110 G HA3 0.651 4.611 3.960 -0.000 0.000 0.294 110 G C -1.828 173.124 174.900 0.087 0.000 1.451 110 G CA -0.725 44.491 45.100 0.193 0.000 0.869 110 G HN 0.576 nan 8.290 nan 0.000 0.516 111 L N 0.801 122.022 121.223 -0.004 0.000 2.386 111 L HA 0.507 4.847 4.340 -0.000 0.000 0.271 111 L C 0.269 177.058 176.870 -0.135 0.000 0.993 111 L CA -0.999 53.797 54.840 -0.074 0.000 0.819 111 L CB 2.495 44.505 42.059 -0.082 0.000 1.294 111 L HN 0.441 nan 8.230 nan 0.000 0.414 112 K N 1.321 121.638 120.400 -0.139 0.000 2.120 112 K HA 0.220 4.540 4.320 -0.000 0.000 0.245 112 K C 0.628 177.145 176.600 -0.137 0.000 1.024 112 K CA -0.560 55.651 56.287 -0.126 0.000 0.906 112 K CB 0.873 33.309 32.500 -0.107 0.000 1.051 112 K HN 0.434 nan 8.250 nan 0.000 0.491 113 K N 0.975 121.323 120.400 -0.086 0.000 2.280 113 K HA -0.161 4.159 4.320 -0.000 0.000 0.202 113 K C 1.221 177.827 176.600 0.010 0.000 1.047 113 K CA 1.666 57.936 56.287 -0.028 0.000 0.942 113 K CB -0.262 32.222 32.500 -0.027 0.000 0.739 113 K HN 0.528 nan 8.250 nan 0.000 0.457 114 N N -0.168 118.487 118.700 -0.076 0.000 2.467 114 N HA -0.014 4.725 4.740 -0.000 0.000 0.184 114 N C 1.052 176.402 175.510 -0.266 0.000 1.106 114 N CA 0.922 53.923 53.050 -0.081 0.000 0.892 114 N CB 0.361 38.806 38.487 -0.071 0.000 0.969 114 N HN 0.220 nan 8.380 nan 0.000 0.454 115 G N -0.810 107.636 108.800 -0.589 0.000 2.175 115 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.244 115 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.244 115 G C 0.110 174.757 174.900 -0.422 0.000 0.982 115 G CA 0.351 44.834 45.100 -1.028 0.000 0.641 115 G HN 0.857 nan 8.290 nan 0.000 0.527 116 S N -0.678 114.872 115.700 -0.250 0.000 2.632 116 S HA 0.639 5.109 4.470 -0.000 0.000 0.271 116 S C 0.815 175.345 174.600 -0.116 0.000 1.260 116 S CA -0.162 57.952 58.200 -0.144 0.000 1.010 116 S CB 1.726 64.865 63.200 -0.102 0.000 0.965 116 S HN 0.826 nan 8.310 nan 0.000 0.534 117 C N 1.692 120.947 119.300 -0.074 0.000 2.703 117 C HA 0.365 4.825 4.460 -0.000 0.000 0.411 117 C C 0.815 175.769 174.990 -0.060 0.000 1.290 117 C CA -0.172 58.816 59.018 -0.049 0.000 2.054 117 C CB -0.470 27.255 27.740 -0.025 0.000 2.732 117 C HN 0.928 nan 8.230 nan 0.000 0.650 118 K N 1.831 122.200 120.400 -0.052 0.000 2.389 118 K HA 0.307 4.627 4.320 -0.000 0.000 0.261 118 K C 0.150 176.692 176.600 -0.097 0.000 1.014 118 K CA -0.262 55.981 56.287 -0.074 0.000 0.920 118 K CB 0.601 33.058 32.500 -0.071 0.000 1.149 118 K HN 0.625 nan 8.250 nan 0.000 0.444 119 R N 2.780 123.197 120.500 -0.138 0.000 2.566 119 R HA -0.023 4.317 4.340 -0.000 0.000 0.273 119 R C 1.329 177.418 176.300 -0.351 0.000 0.981 119 R CA 1.226 57.190 56.100 -0.227 0.000 1.091 119 R CB -0.155 30.009 30.300 -0.227 0.000 0.924 119 R HN 1.003 nan 8.270 nan 0.000 0.411 120 G N 5.471 113.947 108.800 -0.540 0.000 2.599 120 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 120 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 120 G C -0.829 173.491 174.900 -0.967 0.000 1.193 120 G CA 1.150 45.758 45.100 -0.820 0.000 0.778 120 G HN 0.693 nan 8.290 nan 0.000 0.589 121 P HA -0.071 nan 4.420 nan 0.000 0.218 121 P C 1.729 178.881 177.300 -0.247 0.000 1.146 121 P CA 0.910 63.757 63.100 -0.422 0.000 0.813 121 P CB 0.076 31.616 31.700 -0.267 0.000 0.778 122 R N -0.978 119.347 120.500 -0.293 0.000 2.310 122 R HA 0.115 4.455 4.340 -0.000 0.000 0.202 122 R C 0.874 176.962 176.300 -0.353 0.000 0.933 122 R CA 0.566 56.546 56.100 -0.201 0.000 1.054 122 R CB -0.992 29.233 30.300 -0.125 0.000 0.985 122 R HN 0.310 nan 8.270 nan 0.000 0.489 123 T N -0.613 113.670 114.554 -0.451 0.000 2.922 123 T HA 0.449 4.799 4.350 -0.000 0.000 0.285 123 T C -0.084 174.239 174.700 -0.629 0.000 1.005 123 T CA -0.460 61.431 62.100 -0.347 0.000 1.061 123 T CB 1.822 70.674 68.868 -0.026 0.000 1.007 123 T HN 0.141 nan 8.240 nan 0.000 0.502 124 H N -0.122 118.938 119.070 -0.017 0.000 3.064 124 H HA 0.201 4.757 4.556 -0.000 0.000 0.352 124 H C -1.129 174.093 175.328 -0.177 0.000 1.260 124 H CA -0.668 55.395 56.048 0.025 0.000 1.160 124 H CB 0.688 30.495 29.762 0.075 0.000 1.879 124 H HN 0.631 nan 8.280 nan 0.000 0.544 125 Y N 0.485 120.820 120.300 0.059 0.000 2.805 125 Y HA 0.190 4.740 4.550 -0.000 0.000 0.337 125 Y C 1.721 177.594 175.900 -0.046 0.000 1.252 125 Y CA 2.578 60.632 58.100 -0.077 0.000 1.515 125 Y CB 0.302 38.811 38.460 0.081 0.000 1.305 125 Y HN 1.036 nan 8.280 nan 0.000 0.600 126 G N 1.507 110.357 108.800 0.083 0.000 2.259 126 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 126 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 126 G C -0.024 174.849 174.900 -0.044 0.000 1.001 126 G CA -0.293 44.825 45.100 0.029 0.000 0.627 126 G HN 0.540 nan 8.290 nan 0.000 0.501 127 Q N 0.287 120.030 119.800 -0.095 0.000 2.259 127 Q HA 0.572 4.912 4.340 -0.000 0.000 0.246 127 Q C 0.798 176.674 176.000 -0.206 0.000 0.920 127 Q CA -0.399 55.328 55.803 -0.127 0.000 0.895 127 Q CB 1.203 29.868 28.738 -0.123 0.000 1.220 127 Q HN 0.300 nan 8.270 nan 0.000 0.439 128 K N 0.802 121.079 120.400 -0.205 0.000 2.432 128 K HA -0.013 4.306 4.320 -0.000 0.000 0.196 128 K C 1.610 178.021 176.600 -0.315 0.000 1.038 128 K CA 0.707 56.824 56.287 -0.283 0.000 0.986 128 K CB 0.087 32.448 32.500 -0.231 0.000 0.782 128 K HN 0.636 nan 8.250 nan 0.000 0.485 129 A N 1.963 124.633 122.820 -0.251 0.000 2.019 129 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 129 A C 2.033 179.453 177.584 -0.272 0.000 1.164 129 A CA 1.141 53.031 52.037 -0.245 0.000 0.644 129 A CB -0.639 18.265 19.000 -0.160 0.000 0.805 129 A HN 0.479 nan 8.150 nan 0.000 0.449 130 I N -3.465 116.942 120.570 -0.271 0.000 3.883 130 I HA 0.325 4.495 4.170 -0.000 0.000 0.326 130 I C -0.279 175.765 176.117 -0.121 0.000 1.283 130 I CA -0.218 60.991 61.300 -0.151 0.000 1.161 130 I CB 0.031 37.790 38.000 -0.401 0.000 1.012 130 I HN -0.036 nan 8.210 nan 0.000 0.421 131 L N 2.158 123.164 121.223 -0.363 0.000 2.260 131 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 131 L C -0.962 175.682 176.870 -0.376 0.000 1.057 131 L CA -0.201 54.436 54.840 -0.338 0.000 0.811 131 L CB 0.468 42.079 42.059 -0.747 0.000 1.184 131 L HN 0.020 nan 8.230 nan 0.000 0.429 132 F N 3.459 123.473 119.950 0.107 0.000 2.538 132 F HA 0.607 5.134 4.527 -0.000 0.000 0.325 132 F C -0.069 175.887 175.800 0.260 0.000 1.066 132 F CA -0.666 57.454 58.000 0.200 0.000 0.946 132 F CB 1.861 41.017 39.000 0.260 0.000 1.199 132 F HN 0.188 nan 8.300 nan 0.000 0.473 133 L N 4.603 126.103 121.223 0.461 0.000 2.377 133 L HA 0.401 4.741 4.340 -0.000 0.000 0.270 133 L C -2.506 174.563 176.870 0.333 0.000 0.991 133 L CA -2.002 53.025 54.840 0.311 0.000 0.851 133 L CB 1.801 43.979 42.059 0.198 0.000 1.218 133 L HN 0.286 nan 8.230 nan 0.000 0.420 134 P HA 0.191 nan 4.420 nan 0.000 0.271 134 P C -1.103 176.305 177.300 0.179 0.000 1.220 134 P CA -0.032 63.213 63.100 0.241 0.000 0.768 134 P CB 1.193 33.018 31.700 0.209 0.000 0.848 135 L N 5.724 127.054 121.223 0.179 0.000 2.362 135 L HA 0.456 4.796 4.340 -0.000 0.000 0.275 135 L C -2.427 174.488 176.870 0.076 0.000 0.998 135 L CA -2.757 52.156 54.840 0.122 0.000 0.820 135 L CB 2.255 44.407 42.059 0.155 0.000 1.270 135 L HN 0.107 nan 8.230 nan 0.000 0.415 136 P HA 0.053 nan 4.420 nan 0.000 0.271 136 P C -0.166 177.139 177.300 0.008 0.000 1.220 136 P CA -0.267 62.850 63.100 0.029 0.000 0.768 136 P CB 0.890 32.603 31.700 0.022 0.000 0.848 137 V N 0.000 119.910 119.914 -0.006 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 137 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 137 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556