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 1y7r_1_A DATA FIRST_RESID 2 DATA SEQUENCE VKVTYDIPTC EDYCALRINA GXSPKTREAA EKGLPNALFT VTLYDKDRLI DATA SEQUENCE GXGRVIGDGG TVFQIVDIAV LKSYQGQAYG SLIXEHIXKY IKNVSVESVY DATA SEQUENCE VSLIADYPAD KLYVKFGFXP TEPDSGGXYI KY 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.137 176.094 0.071 0.000 1.182 2 V CA 0.000 62.349 62.300 0.082 0.000 1.235 2 V CB 0.000 31.851 31.823 0.047 0.000 1.184 3 K N 1.615 122.051 120.400 0.060 0.000 2.183 3 K HA 0.762 5.081 4.320 -0.001 0.000 0.274 3 K C -1.038 175.590 176.600 0.046 0.000 1.009 3 K CA -0.564 55.753 56.287 0.050 0.000 0.888 3 K CB 2.072 34.602 32.500 0.051 0.000 1.078 3 K HN 0.408 nan 8.250 nan 0.000 0.459 4 V N 2.459 122.360 119.914 -0.021 0.000 2.435 4 V HA 0.354 4.473 4.120 -0.001 0.000 0.290 4 V C -0.087 175.917 176.094 -0.149 0.000 1.030 4 V CA -0.505 61.729 62.300 -0.110 0.000 0.881 4 V CB 1.763 33.439 31.823 -0.245 0.000 0.983 4 V HN 0.782 nan 8.190 nan 0.000 0.445 5 T N 3.511 118.000 114.554 -0.109 0.000 2.909 5 T HA 0.479 4.829 4.350 -0.001 0.000 0.299 5 T C -0.639 174.041 174.700 -0.032 0.000 1.073 5 T CA -0.195 61.843 62.100 -0.102 0.000 0.999 5 T CB 1.211 70.129 68.868 0.083 0.000 1.098 5 T HN 0.469 nan 8.240 nan 0.000 0.477 6 Y N 0.615 120.853 120.300 -0.104 0.000 2.625 6 Y HA 0.302 4.851 4.550 -0.002 0.000 0.285 6 Y C 0.561 176.358 175.900 -0.171 0.000 1.168 6 Y CA -1.503 56.466 58.100 -0.219 0.000 1.250 6 Y CB -0.615 37.735 38.460 -0.183 0.000 1.130 6 Y HN 0.466 nan 8.280 nan 0.000 0.526 7 D N 0.516 120.937 120.400 0.035 0.000 2.344 7 D HA 0.049 4.688 4.640 -0.001 0.000 0.244 7 D C 0.408 176.700 176.300 -0.013 0.000 1.134 7 D CA -0.309 53.699 54.000 0.013 0.000 0.930 7 D CB 1.560 42.375 40.800 0.025 0.000 1.175 7 D HN 0.140 nan 8.370 nan 0.000 0.437 8 I N 1.918 122.475 120.570 -0.021 0.000 2.668 8 I HA 0.046 4.215 4.170 -0.001 0.000 0.285 8 I C -1.996 174.119 176.117 -0.005 0.000 1.168 8 I CA -1.195 60.083 61.300 -0.036 0.000 1.424 8 I CB 0.551 38.527 38.000 -0.039 0.000 1.377 8 I HN 0.142 nan 8.210 nan 0.000 0.560 9 P HA 0.170 nan 4.420 nan 0.000 0.274 9 P C -0.763 176.555 177.300 0.031 0.000 1.237 9 P CA -0.439 62.685 63.100 0.041 0.000 0.793 9 P CB 0.439 32.173 31.700 0.056 0.000 0.977 10 T N -1.860 112.727 114.554 0.056 0.000 2.813 10 T HA 0.074 4.424 4.350 -0.001 0.000 0.297 10 T C 1.231 175.965 174.700 0.056 0.000 1.036 10 T CA -0.411 61.712 62.100 0.039 0.000 1.044 10 T CB -0.174 68.718 68.868 0.040 0.000 0.993 10 T HN 0.388 nan 8.240 nan 0.000 0.535 11 C N 0.717 120.038 119.300 0.036 0.000 2.429 11 C HA -0.019 4.440 4.460 -0.001 0.000 0.277 11 C C 2.768 177.821 174.990 0.105 0.000 1.262 11 C CA 1.110 60.164 59.018 0.060 0.000 1.733 11 C CB -1.394 26.363 27.740 0.029 0.000 2.010 11 C HN 1.152 nan 8.230 nan 0.000 0.483 12 E N 0.980 121.219 120.200 0.065 0.000 2.058 12 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 12 E C 1.452 178.085 176.600 0.055 0.000 0.997 12 E CA 1.756 58.188 56.400 0.054 0.000 0.801 12 E CB -0.143 29.577 29.700 0.033 0.000 0.746 12 E HN 0.507 nan 8.360 nan 0.000 0.450 13 D N -0.551 119.886 120.400 0.062 0.000 2.117 13 D HA -0.174 4.465 4.640 -0.001 0.000 0.197 13 D C 1.634 177.955 176.300 0.036 0.000 0.987 13 D CA 1.034 55.059 54.000 0.041 0.000 0.829 13 D CB -0.457 40.378 40.800 0.058 0.000 0.961 13 D HN 0.320 nan 8.370 nan 0.000 0.460 14 Y N 1.064 121.341 120.300 -0.039 0.000 2.097 14 Y HA -0.287 4.262 4.550 -0.001 0.000 0.282 14 Y C 2.425 178.302 175.900 -0.038 0.000 1.152 14 Y CA 1.537 59.609 58.100 -0.047 0.000 1.136 14 Y CB -0.561 37.876 38.460 -0.038 0.000 0.975 14 Y HN -0.006 nan 8.280 nan 0.000 0.498 15 C N 0.564 119.889 119.300 0.040 0.000 2.429 15 C HA -0.125 4.335 4.460 -0.001 0.000 0.277 15 C C 3.068 177.989 174.990 -0.115 0.000 1.262 15 C CA 1.178 60.161 59.018 -0.058 0.000 1.733 15 C CB -1.828 25.951 27.740 0.065 0.000 2.010 15 C HN 0.755 nan 8.230 nan 0.000 0.483 16 A N -0.016 122.763 122.820 -0.067 0.000 1.930 16 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 16 A C 2.030 179.552 177.584 -0.103 0.000 1.175 16 A CA 1.576 53.574 52.037 -0.065 0.000 0.627 16 A CB -0.581 18.398 19.000 -0.035 0.000 0.815 16 A HN 0.500 nan 8.150 nan 0.000 0.443 17 L N -0.236 120.900 121.223 -0.146 0.000 2.027 17 L HA -0.089 4.250 4.340 -0.001 0.000 0.206 17 L C 2.408 179.164 176.870 -0.190 0.000 1.074 17 L CA 1.738 56.476 54.840 -0.170 0.000 0.745 17 L CB -0.625 41.318 42.059 -0.193 0.000 0.898 17 L HN 0.307 nan 8.230 nan 0.000 0.433 18 R N -0.321 120.010 120.500 -0.281 0.000 2.094 18 R HA -0.210 4.129 4.340 -0.001 0.000 0.239 18 R C 2.302 178.517 176.300 -0.142 0.000 1.137 18 R CA 2.380 58.330 56.100 -0.250 0.000 0.943 18 R CB -0.780 29.316 30.300 -0.340 0.000 0.850 18 R HN 0.425 nan 8.270 nan 0.000 0.433 19 I N 1.068 121.569 120.570 -0.116 0.000 2.179 19 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 19 I C 1.789 177.874 176.117 -0.053 0.000 1.088 19 I CA 1.227 62.486 61.300 -0.068 0.000 1.357 19 I CB -0.298 37.672 38.000 -0.050 0.000 1.051 19 I HN 0.201 nan 8.210 nan 0.000 0.409 20 N N 0.710 119.375 118.700 -0.057 0.000 2.515 20 N HA 0.029 4.768 4.740 -0.001 0.000 0.185 20 N C 1.455 176.946 175.510 -0.031 0.000 1.109 20 N CA 0.854 53.883 53.050 -0.036 0.000 0.903 20 N CB 0.252 38.721 38.487 -0.031 0.000 0.969 20 N HN 0.295 nan 8.380 nan 0.000 0.450 21 A N 0.604 123.394 122.820 -0.051 0.000 2.251 21 A HA 0.435 4.754 4.320 -0.001 0.000 0.209 21 A C 1.155 178.722 177.584 -0.028 0.000 1.187 21 A CA 0.542 52.556 52.037 -0.039 0.000 0.823 21 A CB -0.209 18.755 19.000 -0.061 0.000 0.846 21 A HN 0.288 nan 8.150 nan 0.000 0.486 25 P HA 0.476 nan 4.420 nan 0.000 0.274 25 P C -1.199 176.111 177.300 0.017 0.000 1.237 25 P CA -0.384 62.707 63.100 -0.015 0.000 0.793 25 P CB 0.479 32.178 31.700 -0.002 0.000 0.977 26 K N 0.789 121.211 120.400 0.036 0.000 2.207 26 K HA 0.351 4.670 4.320 -0.001 0.000 0.255 26 K C 0.352 177.010 176.600 0.096 0.000 0.941 26 K CA -0.410 55.940 56.287 0.104 0.000 0.825 26 K CB 1.579 34.221 32.500 0.236 0.000 1.119 26 K HN 0.556 nan 8.250 nan 0.000 0.430 27 T N -0.814 113.790 114.554 0.084 0.000 2.898 27 T HA 0.189 4.538 4.350 -0.001 0.000 0.301 27 T C 1.280 176.023 174.700 0.072 0.000 1.049 27 T CA -0.283 61.855 62.100 0.064 0.000 1.095 27 T CB 0.857 69.754 68.868 0.049 0.000 0.976 27 T HN 0.490 nan 8.240 nan 0.000 0.539 28 R N 0.424 120.957 120.500 0.055 0.000 2.120 28 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 28 R C 2.504 178.820 176.300 0.027 0.000 1.123 28 R CA 1.568 57.698 56.100 0.049 0.000 0.975 28 R CB -0.258 30.064 30.300 0.036 0.000 0.866 28 R HN 0.879 nan 8.270 nan 0.000 0.446 29 E N 0.678 120.891 120.200 0.021 0.000 2.077 29 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 29 E C 1.895 178.496 176.600 0.003 0.000 0.989 29 E CA 1.295 57.699 56.400 0.008 0.000 0.800 29 E CB -0.010 29.695 29.700 0.008 0.000 0.746 29 E HN 0.369 nan 8.360 nan 0.000 0.452 30 A N 1.165 123.997 122.820 0.020 0.000 1.898 30 A HA -0.062 4.258 4.320 -0.001 0.000 0.216 30 A C 2.382 179.952 177.584 -0.024 0.000 1.181 30 A CA 1.722 53.768 52.037 0.015 0.000 0.620 30 A CB -0.684 18.348 19.000 0.053 0.000 0.819 30 A HN 0.404 nan 8.150 nan 0.000 0.442 31 A N -0.178 122.632 122.820 -0.018 0.000 1.902 31 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 31 A C 1.933 179.428 177.584 -0.148 0.000 1.181 31 A CA 1.703 53.656 52.037 -0.139 0.000 0.623 31 A CB -0.555 18.436 19.000 -0.015 0.000 0.818 31 A HN 0.634 nan 8.150 nan 0.000 0.443 32 E N -0.197 119.961 120.200 -0.070 0.000 2.051 32 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 32 E C 2.050 178.609 176.600 -0.067 0.000 0.991 32 E CA 1.516 57.880 56.400 -0.060 0.000 0.799 32 E CB -0.156 29.526 29.700 -0.032 0.000 0.748 32 E HN 0.619 nan 8.360 nan 0.000 0.449 33 K N -0.376 119.989 120.400 -0.057 0.000 2.155 33 K HA -0.047 4.272 4.320 -0.001 0.000 0.203 33 K C 2.071 178.630 176.600 -0.068 0.000 1.052 33 K CA 1.050 57.307 56.287 -0.051 0.000 0.948 33 K CB 0.041 32.520 32.500 -0.036 0.000 0.728 33 K HN 0.115 nan 8.250 nan 0.000 0.448 34 G N 0.761 109.500 108.800 -0.101 0.000 2.510 34 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.212 34 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.212 34 G C 1.444 176.248 174.900 -0.161 0.000 1.151 34 G CA -0.155 44.874 45.100 -0.118 0.000 0.817 34 G HN 0.011 nan 8.290 nan 0.000 0.534 35 L N 0.904 121.992 121.223 -0.225 0.000 2.042 35 L HA -0.040 4.299 4.340 -0.001 0.000 0.210 35 L C -0.155 176.629 176.870 -0.143 0.000 1.076 35 L CA 1.115 55.808 54.840 -0.245 0.000 0.749 35 L CB -0.871 41.024 42.059 -0.273 0.000 0.893 35 L HN 0.175 nan 8.230 nan 0.000 0.432 36 P HA -0.076 nan 4.420 nan 0.000 0.230 36 P C 0.219 177.486 177.300 -0.054 0.000 1.158 36 P CA 1.165 64.225 63.100 -0.068 0.000 0.769 36 P CB -0.040 31.630 31.700 -0.051 0.000 0.807 37 N N -1.145 117.520 118.700 -0.058 0.000 2.204 37 N HA 0.245 4.984 4.740 -0.001 0.000 0.219 37 N C 0.085 175.580 175.510 -0.025 0.000 1.151 37 N CA -0.334 52.696 53.050 -0.034 0.000 0.867 37 N CB 0.349 38.819 38.487 -0.030 0.000 1.043 37 N HN 0.018 nan 8.380 nan 0.000 0.516 38 A N 0.307 123.102 122.820 -0.042 0.000 2.351 38 A HA 0.276 4.596 4.320 -0.001 0.000 0.257 38 A C 1.188 178.763 177.584 -0.015 0.000 1.087 38 A CA -0.384 51.638 52.037 -0.026 0.000 0.798 38 A CB 0.374 19.340 19.000 -0.057 0.000 1.033 38 A HN 0.235 nan 8.150 nan 0.000 0.488 39 L N 0.108 121.347 121.223 0.026 0.000 2.141 39 L HA 0.031 4.371 4.340 -0.001 0.000 0.209 39 L C 0.342 177.145 176.870 -0.111 0.000 1.094 39 L CA 1.224 56.086 54.840 0.036 0.000 0.763 39 L CB -0.239 41.932 42.059 0.187 0.000 0.908 39 L HN 0.706 nan 8.230 nan 0.000 0.437 40 F N -1.163 118.543 119.950 -0.406 0.000 2.615 40 F HA 0.413 4.939 4.527 -0.002 0.000 0.312 40 F C -1.074 174.527 175.800 -0.331 0.000 1.119 40 F CA -0.564 57.093 58.000 -0.571 0.000 0.979 40 F CB 1.797 40.049 39.000 -1.246 0.000 1.266 40 F HN -0.425 nan 8.300 nan 0.000 0.444 41 T N 5.068 119.017 114.554 -1.007 0.000 2.921 41 T HA 0.646 4.995 4.350 -0.001 0.000 0.297 41 T C -1.433 172.739 174.700 -0.881 0.000 1.013 41 T CA -0.632 61.058 62.100 -0.684 0.000 0.990 41 T CB 1.754 70.429 68.868 -0.322 0.000 1.023 41 T HN 0.431 nan 8.240 nan 0.000 0.447 42 V N 3.258 122.842 119.914 -0.550 0.000 2.555 42 V HA 0.822 4.941 4.120 -0.001 0.000 0.302 42 V C 0.144 176.155 176.094 -0.138 0.000 1.038 42 V CA -0.896 61.260 62.300 -0.240 0.000 0.887 42 V CB 1.852 33.652 31.823 -0.038 0.000 0.991 42 V HN 1.098 nan 8.190 nan 0.000 0.434 43 T N 2.446 116.933 114.554 -0.112 0.000 2.893 43 T HA 0.811 5.160 4.350 -0.001 0.000 0.293 43 T C -0.952 173.601 174.700 -0.244 0.000 1.027 43 T CA -0.701 61.269 62.100 -0.216 0.000 0.988 43 T CB 1.649 70.368 68.868 -0.250 0.000 1.043 43 T HN 0.386 nan 8.240 nan 0.000 0.461 44 L N 2.438 123.434 121.223 -0.378 0.000 2.341 44 L HA 0.607 4.946 4.340 -0.001 0.000 0.278 44 L C -1.308 175.262 176.870 -0.499 0.000 1.005 44 L CA -1.120 53.536 54.840 -0.307 0.000 0.818 44 L CB 1.455 43.363 42.059 -0.252 0.000 1.259 44 L HN 0.704 nan 8.230 nan 0.000 0.418 45 Y N 0.515 120.708 120.300 -0.179 0.000 2.425 45 Y HA 0.315 4.864 4.550 -0.001 0.000 0.344 45 Y C -0.312 175.485 175.900 -0.172 0.000 0.969 45 Y CA -0.845 57.146 58.100 -0.180 0.000 1.052 45 Y CB 2.030 40.418 38.460 -0.121 0.000 1.215 45 Y HN 0.419 nan 8.280 nan 0.000 0.451 46 D N 4.235 124.607 120.400 -0.046 0.000 2.427 46 D HA 0.316 4.956 4.640 -0.001 0.000 0.226 46 D C -0.096 176.226 176.300 0.036 0.000 1.076 46 D CA -0.124 53.865 54.000 -0.020 0.000 0.849 46 D CB 0.405 41.181 40.800 -0.041 0.000 1.052 46 D HN 0.666 nan 8.370 nan 0.000 0.515 47 K N 2.308 122.733 120.400 0.040 0.000 1.692 47 K HA -0.245 4.074 4.320 -0.001 0.000 0.132 47 K C -0.106 176.499 176.600 0.008 0.000 1.028 47 K CA 1.949 58.249 56.287 0.021 0.000 0.304 47 K CB -0.899 31.616 32.500 0.025 0.000 0.686 47 K HN 0.411 nan 8.250 nan 0.000 0.815 48 D N 1.295 121.699 120.400 0.007 0.000 2.388 48 D HA 0.095 4.734 4.640 -0.001 0.000 0.221 48 D C -0.221 176.120 176.300 0.068 0.000 1.133 48 D CA 0.201 54.194 54.000 -0.012 0.000 0.831 48 D CB 0.149 40.928 40.800 -0.035 0.000 0.962 48 D HN 0.156 nan 8.370 nan 0.000 0.502 49 R N 1.150 121.710 120.500 0.100 0.000 2.445 49 R HA 0.352 4.691 4.340 -0.001 0.000 0.308 49 R C -0.782 175.552 176.300 0.056 0.000 0.961 49 R CA -0.843 55.300 56.100 0.072 0.000 0.862 49 R CB 1.092 31.388 30.300 -0.007 0.000 1.144 49 R HN -0.067 nan 8.270 nan 0.000 0.447 50 L N 6.275 127.487 121.223 -0.018 0.000 2.418 50 L HA 0.153 4.492 4.340 -0.001 0.000 0.274 50 L C 0.416 177.041 176.870 -0.408 0.000 1.135 50 L CA 0.424 55.023 54.840 -0.402 0.000 0.870 50 L CB 0.952 42.796 42.059 -0.359 0.000 1.154 50 L HN 0.844 nan 8.230 nan 0.000 0.462 51 I N 1.845 122.082 120.570 -0.555 0.000 4.181 51 I HA 0.686 4.855 4.170 -0.001 0.000 0.331 51 I C 0.569 176.409 176.117 -0.463 0.000 1.312 51 I CA 0.502 61.413 61.300 -0.649 0.000 1.146 51 I CB 0.049 37.312 38.000 -1.228 0.000 1.074 51 I HN 0.536 nan 8.210 nan 0.000 0.402 55 R N -0.732 119.779 120.500 0.018 0.000 2.808 55 R HA 0.785 5.124 4.340 -0.001 0.000 0.272 55 R C -1.291 175.045 176.300 0.060 0.000 0.995 55 R CA -0.937 55.169 56.100 0.009 0.000 0.917 55 R CB 2.880 33.185 30.300 0.009 0.000 1.217 55 R HN 0.386 nan 8.270 nan 0.000 0.471 56 V N 3.200 123.161 119.914 0.078 0.000 2.588 56 V HA 0.514 4.633 4.120 -0.001 0.000 0.304 56 V C -0.162 176.014 176.094 0.137 0.000 1.042 56 V CA -0.764 61.616 62.300 0.133 0.000 0.877 56 V CB 1.750 33.673 31.823 0.167 0.000 0.996 56 V HN 0.651 nan 8.190 nan 0.000 0.425 57 I N 1.518 122.186 120.570 0.164 0.000 2.863 57 I HA 1.118 5.287 4.170 -0.001 0.000 0.311 57 I C 0.351 176.582 176.117 0.190 0.000 1.026 57 I CA -0.483 60.901 61.300 0.140 0.000 1.077 57 I CB 2.261 40.308 38.000 0.078 0.000 1.262 57 I HN 0.806 nan 8.210 nan 0.000 0.461 58 G N 2.437 111.278 108.800 0.069 0.000 2.327 58 G HA2 0.202 4.162 3.960 -0.001 0.000 0.291 58 G HA3 0.202 4.162 3.960 -0.001 0.000 0.291 58 G C -1.256 173.511 174.900 -0.222 0.000 1.290 58 G CA 0.161 45.166 45.100 -0.159 0.000 0.857 58 G HN 0.872 nan 8.290 nan 0.000 0.520 59 D N -1.538 118.605 120.400 -0.428 0.000 2.431 59 D HA 0.374 5.014 4.640 -0.001 0.000 0.213 59 D C 1.584 177.747 176.300 -0.228 0.000 1.130 59 D CA 0.949 54.800 54.000 -0.247 0.000 0.834 59 D CB 0.205 40.895 40.800 -0.183 0.000 0.985 59 D HN 2.098 nan 8.370 nan 0.000 0.504 60 G N -0.598 107.976 108.800 -0.376 0.000 2.179 60 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.260 60 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.260 60 G C 0.920 175.870 174.900 0.084 0.000 0.977 60 G CA 0.406 45.522 45.100 0.026 0.000 0.641 60 G HN 0.922 nan 8.290 nan 0.000 0.533 61 G N -2.656 106.061 108.800 -0.137 0.000 2.647 61 G HA2 0.306 4.265 3.960 -0.001 0.000 0.212 61 G HA3 0.306 4.265 3.960 -0.001 0.000 0.212 61 G C 0.966 175.872 174.900 0.011 0.000 1.540 61 G CA 1.456 46.568 45.100 0.020 0.000 0.608 61 G HN 0.561 nan 8.290 nan 0.000 1.094 62 T N -0.131 114.363 114.554 -0.099 0.000 3.034 62 T HA 0.480 4.829 4.350 -0.001 0.000 0.248 62 T C -0.233 174.463 174.700 -0.008 0.000 1.040 62 T CA 0.825 62.906 62.100 -0.031 0.000 1.107 62 T CB 0.540 69.375 68.868 -0.055 0.000 0.932 62 T HN 0.269 nan 8.240 nan 0.000 0.474 63 V N 1.060 120.864 119.914 -0.183 0.000 2.891 63 V HA 0.639 4.758 4.120 -0.001 0.000 0.304 63 V C -2.123 173.741 176.094 -0.383 0.000 1.171 63 V CA -1.020 61.242 62.300 -0.062 0.000 0.943 63 V CB 1.767 33.595 31.823 0.008 0.000 1.037 63 V HN 0.248 nan 8.190 nan 0.000 0.427 64 F N 3.756 123.789 119.950 0.139 0.000 2.588 64 F HA 0.683 5.210 4.527 -0.001 0.000 0.314 64 F C -0.110 175.752 175.800 0.103 0.000 1.069 64 F CA -0.538 57.529 58.000 0.113 0.000 0.931 64 F CB 2.230 41.294 39.000 0.107 0.000 1.260 64 F HN 0.437 nan 8.300 nan 0.000 0.465 65 Q N 2.214 122.173 119.800 0.265 0.000 2.337 65 Q HA 0.579 4.918 4.340 -0.001 0.000 0.270 65 Q C -1.422 174.645 176.000 0.111 0.000 1.043 65 Q CA -0.634 55.258 55.803 0.149 0.000 0.794 65 Q CB 2.158 30.956 28.738 0.099 0.000 1.281 65 Q HN 0.662 nan 8.270 nan 0.000 0.446 66 I N 4.329 124.913 120.570 0.022 0.000 2.371 66 I HA 0.343 4.512 4.170 -0.001 0.000 0.290 66 I C -0.007 176.066 176.117 -0.074 0.000 1.028 66 I CA -0.582 60.698 61.300 -0.034 0.000 1.345 66 I CB 1.043 38.959 38.000 -0.141 0.000 1.407 66 I HN 0.389 nan 8.210 nan 0.000 0.501 67 V N 1.393 121.293 119.914 -0.024 0.000 3.130 67 V HA 0.563 4.682 4.120 -0.001 0.000 0.310 67 V C -0.468 175.631 176.094 0.009 0.000 1.158 67 V CA -0.847 61.444 62.300 -0.015 0.000 1.029 67 V CB 1.920 33.755 31.823 0.020 0.000 1.057 67 V HN 0.785 nan 8.190 nan 0.000 0.436 68 D N 0.761 121.170 120.400 0.014 0.000 2.723 68 D HA -0.126 4.514 4.640 -0.001 0.000 0.236 68 D C -0.020 176.283 176.300 0.004 0.000 1.138 68 D CA 0.813 54.827 54.000 0.024 0.000 0.676 68 D CB -0.682 40.185 40.800 0.111 0.000 1.069 68 D HN 0.580 nan 8.370 nan 0.000 0.430 69 I N 0.609 121.185 120.570 0.010 0.000 2.389 69 I HA 0.328 4.497 4.170 -0.001 0.000 0.295 69 I C 0.989 177.108 176.117 0.003 0.000 1.117 69 I CA -0.146 61.171 61.300 0.028 0.000 1.317 69 I CB -0.062 38.004 38.000 0.109 0.000 1.431 69 I HN 0.089 nan 8.210 nan 0.000 0.521 70 A N 7.044 129.844 122.820 -0.033 0.000 2.353 70 A HA 0.742 5.061 4.320 -0.001 0.000 0.299 70 A C -0.782 176.763 177.584 -0.066 0.000 1.089 70 A CA -0.468 51.531 52.037 -0.062 0.000 0.736 70 A CB 1.533 20.462 19.000 -0.118 0.000 1.195 70 A HN 0.341 nan 8.150 nan 0.000 0.447 71 V N 3.839 123.729 119.914 -0.040 0.000 2.588 71 V HA 0.328 4.447 4.120 -0.001 0.000 0.304 71 V C 0.162 176.247 176.094 -0.015 0.000 1.042 71 V CA -0.620 61.662 62.300 -0.030 0.000 0.877 71 V CB 1.741 33.592 31.823 0.046 0.000 0.996 71 V HN 0.878 nan 8.190 nan 0.000 0.425 72 L N 3.680 124.881 121.223 -0.037 0.000 2.628 72 L HA -0.039 4.301 4.340 -0.001 0.000 0.292 72 L C 1.781 178.709 176.870 0.098 0.000 1.250 72 L CA -0.061 54.796 54.840 0.028 0.000 0.892 72 L CB 0.068 42.167 42.059 0.067 0.000 1.138 72 L HN 0.669 nan 8.230 nan 0.000 0.502 73 K N 1.724 122.160 120.400 0.061 0.000 2.074 73 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 73 K C 2.108 178.752 176.600 0.074 0.000 1.048 73 K CA 1.952 58.272 56.287 0.055 0.000 0.926 73 K CB -0.320 32.198 32.500 0.029 0.000 0.713 73 K HN 0.806 nan 8.250 nan 0.000 0.444 74 S N -1.257 114.501 115.700 0.097 0.000 2.474 74 S HA -0.110 4.359 4.470 -0.001 0.000 0.235 74 S C 1.515 176.095 174.600 -0.034 0.000 0.997 74 S CA 0.685 58.906 58.200 0.034 0.000 0.949 74 S CB -0.369 62.845 63.200 0.022 0.000 0.766 74 S HN 0.299 nan 8.310 nan 0.000 0.517 75 Y N 1.639 121.953 120.300 0.023 0.000 2.467 75 Y HA 0.412 4.961 4.550 -0.000 0.000 0.250 75 Y C 1.220 177.204 175.900 0.139 0.000 1.155 75 Y CA -0.767 57.380 58.100 0.078 0.000 1.249 75 Y CB 0.003 38.457 38.460 -0.010 0.000 1.146 75 Y HN 0.308 nan 8.280 nan 0.000 0.524 76 Q N -0.401 119.511 119.800 0.185 0.000 2.382 76 Q HA 0.372 4.711 4.340 -0.001 0.000 0.229 76 Q C 1.052 177.104 176.000 0.086 0.000 1.006 76 Q CA 0.640 56.520 55.803 0.130 0.000 0.916 76 Q CB 0.682 29.464 28.738 0.073 0.000 1.235 76 Q HN 0.522 nan 8.270 nan 0.000 0.512 77 G N 0.789 109.622 108.800 0.055 0.000 2.137 77 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.237 77 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.237 77 G C 0.127 175.029 174.900 0.003 0.000 1.002 77 G CA 0.606 45.718 45.100 0.019 0.000 0.702 77 G HN 0.675 nan 8.290 nan 0.000 0.515 78 Q N -2.777 117.023 119.800 -0.000 0.000 2.013 78 Q HA 0.605 4.944 4.340 -0.001 0.000 0.233 78 Q C 0.869 176.740 176.000 -0.214 0.000 0.834 78 Q CA 0.473 56.231 55.803 -0.074 0.000 1.040 78 Q CB 0.434 29.143 28.738 -0.049 0.000 1.248 78 Q HN 1.875 nan 8.270 nan 0.000 0.425 79 A N -0.246 122.481 122.820 -0.155 0.000 3.686 79 A HA -0.246 4.073 4.320 -0.001 0.000 0.220 79 A C 0.253 177.739 177.584 -0.164 0.000 1.167 79 A CA 0.650 52.585 52.037 -0.170 0.000 1.575 79 A CB -2.195 16.675 19.000 -0.217 0.000 0.948 79 A HN 0.397 nan 8.150 nan 0.000 0.820 80 Y N 0.197 120.540 120.300 0.071 0.000 2.263 80 Y HA 0.149 4.698 4.550 -0.001 0.000 0.292 80 Y C 2.625 178.551 175.900 0.044 0.000 1.130 80 Y CA 1.982 60.120 58.100 0.064 0.000 1.179 80 Y CB -0.734 37.764 38.460 0.063 0.000 0.998 80 Y HN 0.478 nan 8.280 nan 0.000 0.532 81 G N -1.202 107.688 108.800 0.151 0.000 2.440 81 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.218 81 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.218 81 G C 1.979 176.918 174.900 0.066 0.000 1.154 81 G CA 1.291 46.431 45.100 0.067 0.000 0.767 81 G HN 0.354 nan 8.290 nan 0.000 0.552 82 S N -0.054 115.718 115.700 0.121 0.000 2.383 82 S HA -0.062 4.407 4.470 -0.001 0.000 0.227 82 S C 2.176 176.906 174.600 0.216 0.000 1.026 82 S CA 0.937 59.288 58.200 0.251 0.000 0.981 82 S CB -0.232 63.121 63.200 0.257 0.000 0.818 82 S HN 0.252 nan 8.310 nan 0.000 0.472 83 L N 1.888 123.222 121.223 0.185 0.000 2.012 83 L HA 0.052 4.391 4.340 -0.001 0.000 0.210 83 L C 0.890 177.931 176.870 0.285 0.000 1.073 83 L CA 1.366 56.354 54.840 0.248 0.000 0.748 83 L CB -0.677 41.543 42.059 0.267 0.000 0.891 83 L HN 0.232 nan 8.230 nan 0.000 0.431 87 H N 1.174 120.316 119.070 0.119 0.000 2.389 87 H HA 0.128 4.683 4.556 -0.002 0.000 0.299 87 H C 1.574 176.941 175.328 0.065 0.000 1.081 87 H CA 0.825 56.996 56.048 0.206 0.000 1.345 87 H CB 0.599 30.602 29.762 0.401 0.000 1.393 87 H HN 0.120 nan 8.280 nan 0.000 0.520 91 Y N 2.401 122.372 120.300 -0.548 0.000 2.097 91 Y HA -0.099 4.450 4.550 -0.002 0.000 0.282 91 Y C 1.763 177.348 175.900 -0.524 0.000 1.152 91 Y CA 2.375 60.030 58.100 -0.742 0.000 1.136 91 Y CB -0.042 37.432 38.460 -1.644 0.000 0.975 91 Y HN 0.144 nan 8.280 nan 0.000 0.498 92 I N 0.672 120.846 120.570 -0.660 0.000 2.315 92 I HA -0.282 3.887 4.170 -0.001 0.000 0.248 92 I C 2.584 178.371 176.117 -0.550 0.000 1.117 92 I CA 1.574 62.427 61.300 -0.745 0.000 1.404 92 I CB -0.514 37.181 38.000 -0.507 0.000 1.071 92 I HN 0.216 nan 8.210 nan 0.000 0.419 93 K N 1.452 121.632 120.400 -0.366 0.000 2.152 93 K HA -0.212 4.107 4.320 -0.001 0.000 0.206 93 K C 1.419 177.870 176.600 -0.249 0.000 1.048 93 K CA 1.917 58.056 56.287 -0.246 0.000 0.933 93 K CB -0.138 32.264 32.500 -0.163 0.000 0.721 93 K HN 0.307 nan 8.250 nan 0.000 0.447 94 N N -0.080 118.427 118.700 -0.321 0.000 2.463 94 N HA -0.077 4.662 4.740 -0.001 0.000 0.181 94 N C 1.206 176.555 175.510 -0.267 0.000 1.078 94 N CA 0.868 53.766 53.050 -0.253 0.000 0.902 94 N CB 0.703 39.059 38.487 -0.218 0.000 0.970 94 N HN 0.210 nan 8.380 nan 0.000 0.451 95 V N -5.117 114.568 119.914 -0.382 0.000 3.572 95 V HA 0.313 4.433 4.120 -0.001 0.000 0.260 95 V C 0.797 176.822 176.094 -0.116 0.000 1.324 95 V CA -0.321 61.824 62.300 -0.259 0.000 1.068 95 V CB 0.226 31.839 31.823 -0.350 0.000 0.837 95 V HN -0.052 nan 8.190 nan 0.000 0.450 96 S N 0.959 116.551 115.700 -0.179 0.000 2.585 96 S HA 0.620 5.090 4.470 -0.001 0.000 0.273 96 S C -0.125 174.462 174.600 -0.021 0.000 1.339 96 S CA 0.287 58.454 58.200 -0.054 0.000 1.028 96 S CB 1.236 64.361 63.200 -0.126 0.000 0.906 96 S HN 1.122 nan 8.310 nan 0.000 0.528 97 V N 1.764 121.694 119.914 0.026 0.000 3.158 97 V HA 0.633 4.752 4.120 -0.001 0.000 0.311 97 V C -0.041 176.064 176.094 0.018 0.000 1.181 97 V CA -1.198 61.110 62.300 0.013 0.000 1.054 97 V CB 1.329 33.164 31.823 0.020 0.000 1.085 97 V HN 0.911 nan 8.190 nan 0.000 0.446 98 E N 1.390 121.595 120.200 0.009 0.000 2.652 98 E HA 0.109 4.458 4.350 -0.001 0.000 0.255 98 E C 0.866 177.482 176.600 0.027 0.000 0.952 98 E CA 1.287 57.694 56.400 0.012 0.000 0.947 98 E CB 0.250 29.953 29.700 0.006 0.000 0.912 98 E HN 2.182 nan 8.360 nan 0.000 0.489 99 S N 0.619 116.341 115.700 0.037 0.000 2.488 99 S HA -0.173 4.296 4.470 -0.001 0.000 0.258 99 S C 0.183 174.839 174.600 0.094 0.000 1.281 99 S CA 0.632 58.866 58.200 0.056 0.000 1.334 99 S CB -2.078 61.146 63.200 0.040 0.000 1.647 99 S HN 0.366 nan 8.310 nan 0.000 0.635 100 V N 2.593 122.569 119.914 0.103 0.000 2.673 100 V HA 0.368 4.487 4.120 -0.001 0.000 0.303 100 V C 0.271 176.491 176.094 0.210 0.000 1.046 100 V CA 0.857 63.259 62.300 0.171 0.000 1.126 100 V CB 0.177 32.121 31.823 0.202 0.000 0.934 100 V HN 0.509 nan 8.190 nan 0.000 0.487 101 Y N 4.669 125.034 120.300 0.108 0.000 2.352 101 Y HA 0.654 5.203 4.550 -0.001 0.000 0.339 101 Y C -0.405 175.599 175.900 0.173 0.000 0.992 101 Y CA -0.621 57.536 58.100 0.096 0.000 1.100 101 Y CB 1.751 40.249 38.460 0.064 0.000 1.192 101 Y HN 0.383 nan 8.280 nan 0.000 0.458 102 V N 5.633 125.382 119.914 -0.274 0.000 2.588 102 V HA 0.633 4.752 4.120 -0.001 0.000 0.304 102 V C -0.695 175.261 176.094 -0.229 0.000 1.042 102 V CA -0.533 61.734 62.300 -0.055 0.000 0.877 102 V CB 1.547 33.420 31.823 0.083 0.000 0.996 102 V HN 0.857 nan 8.190 nan 0.000 0.425 103 S N 4.858 120.536 115.700 -0.037 0.000 2.667 103 S HA 0.999 5.468 4.470 -0.001 0.000 0.292 103 S C -1.081 173.494 174.600 -0.042 0.000 1.126 103 S CA -0.757 57.431 58.200 -0.020 0.000 0.881 103 S CB 2.336 65.579 63.200 0.072 0.000 1.132 103 S HN 1.155 nan 8.310 nan 0.000 0.492 104 L N -1.629 119.505 121.223 -0.150 0.000 2.600 104 L HA 0.770 5.109 4.340 -0.001 0.000 0.257 104 L C -1.743 174.991 176.870 -0.226 0.000 1.048 104 L CA -1.094 53.578 54.840 -0.282 0.000 0.869 104 L CB 1.008 42.681 42.059 -0.644 0.000 1.482 104 L HN 0.593 nan 8.230 nan 0.000 0.408 105 I N 1.484 121.922 120.570 -0.220 0.000 2.362 105 I HA 0.800 4.969 4.170 -0.001 0.000 0.289 105 I C -0.123 175.895 176.117 -0.164 0.000 0.994 105 I CA -0.593 60.620 61.300 -0.145 0.000 1.158 105 I CB 1.097 39.039 38.000 -0.097 0.000 1.315 105 I HN 0.933 nan 8.210 nan 0.000 0.451 106 A N 5.550 128.303 122.820 -0.111 0.000 2.356 106 A HA 0.674 4.994 4.320 -0.001 0.000 0.310 106 A C -0.380 177.197 177.584 -0.012 0.000 1.075 106 A CA -0.682 51.339 52.037 -0.026 0.000 0.746 106 A CB 1.274 20.297 19.000 0.039 0.000 1.221 106 A HN 0.714 nan 8.150 nan 0.000 0.443 107 D N 0.712 121.129 120.400 0.027 0.000 2.447 107 D HA 0.336 4.975 4.640 -0.001 0.000 0.265 107 D C -0.254 176.047 176.300 0.003 0.000 1.250 107 D CA -0.008 54.037 54.000 0.074 0.000 1.046 107 D CB 0.028 40.883 40.800 0.092 0.000 1.095 107 D HN 0.410 nan 8.370 nan 0.000 0.555 108 Y N -0.626 119.691 120.300 0.029 0.000 2.260 108 Y HA 0.172 4.721 4.550 -0.002 0.000 0.339 108 Y C -0.856 175.053 175.900 0.015 0.000 1.317 108 Y CA -1.294 56.821 58.100 0.025 0.000 1.514 108 Y CB -0.275 38.197 38.460 0.020 0.000 1.382 108 Y HN 0.315 nan 8.280 nan 0.000 0.581 109 P HA -0.447 nan 4.420 nan 0.000 0.217 109 P C 1.013 178.282 177.300 -0.051 0.000 0.959 109 P CA 3.101 66.217 63.100 0.028 0.000 0.942 109 P CB -0.557 31.164 31.700 0.034 0.000 0.587 110 A N -0.054 122.736 122.820 -0.050 0.000 1.940 110 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 110 A C 1.948 179.435 177.584 -0.162 0.000 1.176 110 A CA 2.462 54.436 52.037 -0.105 0.000 0.631 110 A CB -1.159 17.859 19.000 0.029 0.000 0.814 110 A HN 0.462 nan 8.150 nan 0.000 0.446 111 D N 0.383 120.725 120.400 -0.096 0.000 2.221 111 D HA -0.214 4.426 4.640 -0.001 0.000 0.204 111 D C 1.520 177.783 176.300 -0.062 0.000 0.982 111 D CA 1.607 55.580 54.000 -0.046 0.000 0.857 111 D CB -0.570 40.087 40.800 -0.238 0.000 0.934 111 D HN 0.542 nan 8.370 nan 0.000 0.475 112 K N -0.374 119.965 120.400 -0.103 0.000 2.147 112 K HA -0.083 4.236 4.320 -0.001 0.000 0.205 112 K C 2.138 178.683 176.600 -0.090 0.000 1.049 112 K CA 0.736 56.980 56.287 -0.070 0.000 0.936 112 K CB -0.192 32.276 32.500 -0.054 0.000 0.722 112 K HN 0.138 nan 8.250 nan 0.000 0.446 113 L N 0.260 121.354 121.223 -0.215 0.000 2.027 113 L HA -0.168 4.171 4.340 -0.001 0.000 0.206 113 L C 1.896 178.706 176.870 -0.099 0.000 1.074 113 L CA 1.740 56.434 54.840 -0.243 0.000 0.745 113 L CB -0.526 41.225 42.059 -0.515 0.000 0.898 113 L HN 0.090 nan 8.230 nan 0.000 0.433 114 Y N -1.144 119.220 120.300 0.107 0.000 2.373 114 Y HA -0.057 4.493 4.550 -0.001 0.000 0.293 114 Y C 2.513 178.601 175.900 0.313 0.000 1.129 114 Y CA 0.984 59.179 58.100 0.158 0.000 1.226 114 Y CB -1.165 37.202 38.460 -0.154 0.000 1.000 114 Y HN -0.012 nan 8.280 nan 0.000 0.549 115 V N 0.495 120.570 119.914 0.267 0.000 2.392 115 V HA -0.321 3.798 4.120 -0.001 0.000 0.249 115 V C 2.064 178.220 176.094 0.103 0.000 1.059 115 V CA 1.836 64.243 62.300 0.179 0.000 1.051 115 V CB -0.580 31.289 31.823 0.077 0.000 0.658 115 V HN 0.396 nan 8.190 nan 0.000 0.455 116 K N -0.684 119.734 120.400 0.030 0.000 2.281 116 K HA -0.132 4.187 4.320 -0.001 0.000 0.203 116 K C 1.466 177.788 176.600 -0.464 0.000 1.046 116 K CA 1.488 57.630 56.287 -0.242 0.000 0.938 116 K CB -0.197 32.066 32.500 -0.396 0.000 0.737 116 K HN 0.487 nan 8.250 nan 0.000 0.458 117 F N -0.836 119.208 119.950 0.156 0.000 2.653 117 F HA 0.231 4.757 4.527 -0.001 0.000 0.304 117 F C 1.277 177.125 175.800 0.081 0.000 1.092 117 F CA 0.103 58.206 58.000 0.172 0.000 1.279 117 F CB 1.295 40.483 39.000 0.314 0.000 1.044 117 F HN 0.115 nan 8.300 nan 0.000 0.564 118 G N -0.330 108.554 108.800 0.140 0.000 2.176 118 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.232 118 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.232 118 G C 0.352 175.200 174.900 -0.087 0.000 0.986 118 G CA -0.585 44.500 45.100 -0.024 0.000 0.643 118 G HN 0.165 nan 8.290 nan 0.000 0.522 122 T N -3.174 111.435 114.554 0.091 0.000 2.857 122 T HA -0.005 4.345 4.350 -0.001 0.000 0.266 122 T C 0.656 175.407 174.700 0.085 0.000 1.048 122 T CA 0.654 62.816 62.100 0.103 0.000 1.139 122 T CB -0.081 68.861 68.868 0.123 0.000 0.874 122 T HN 0.362 nan 8.240 nan 0.000 0.455 123 E N 2.586 122.833 120.200 0.079 0.000 2.415 123 E HA 0.120 4.469 4.350 -0.001 0.000 0.262 123 E C -1.314 175.325 176.600 0.065 0.000 1.038 123 E CA -1.436 55.008 56.400 0.072 0.000 0.921 123 E CB 0.724 30.472 29.700 0.079 0.000 0.950 123 E HN 0.338 nan 8.360 nan 0.000 0.438 124 P HA 0.040 nan 4.420 nan 0.000 0.239 124 P C 0.286 177.614 177.300 0.046 0.000 1.188 124 P CA 0.356 63.487 63.100 0.051 0.000 0.794 124 P CB 0.503 32.229 31.700 0.043 0.000 0.937 125 D N 0.023 120.451 120.400 0.046 0.000 2.178 125 D HA -0.003 4.636 4.640 -0.001 0.000 0.202 125 D C 0.395 176.720 176.300 0.042 0.000 0.974 125 D CA 1.122 55.146 54.000 0.040 0.000 0.841 125 D CB 0.126 40.949 40.800 0.039 0.000 0.953 125 D HN 0.155 nan 8.370 nan 0.000 0.478 126 S N -1.427 114.306 115.700 0.054 0.000 2.569 126 S HA 0.717 5.186 4.470 -0.001 0.000 0.280 126 S C -0.077 174.564 174.600 0.068 0.000 1.111 126 S CA -0.827 57.407 58.200 0.057 0.000 0.887 126 S CB 2.748 65.988 63.200 0.066 0.000 1.095 126 S HN 0.159 nan 8.310 nan 0.000 0.476 127 G N 0.106 108.945 108.800 0.065 0.000 2.667 127 G HA2 0.647 4.607 3.960 -0.001 0.000 0.298 127 G HA3 0.647 4.607 3.960 -0.001 0.000 0.298 127 G C -0.056 174.890 174.900 0.075 0.000 1.377 127 G CA -0.445 44.697 45.100 0.071 0.000 0.964 127 G HN 0.848 nan 8.290 nan 0.000 0.493 131 I N 2.289 122.754 120.570 -0.174 0.000 2.689 131 I HA 0.518 4.687 4.170 -0.001 0.000 0.299 131 I C -1.128 174.884 176.117 -0.175 0.000 1.059 131 I CA -1.019 60.066 61.300 -0.358 0.000 1.055 131 I CB 2.416 40.170 38.000 -0.411 0.000 1.243 131 I HN 0.639 nan 8.210 nan 0.000 0.425 132 K N 4.479 124.754 120.400 -0.208 0.000 2.426 132 K HA 0.501 4.821 4.320 -0.001 0.000 0.254 132 K C -1.547 174.936 176.600 -0.196 0.000 0.936 132 K CA -0.421 55.825 56.287 -0.069 0.000 0.801 132 K CB 1.245 33.836 32.500 0.152 0.000 1.139 132 K HN 0.296 nan 8.250 nan 0.000 0.424 133 Y N 0.000 120.336 120.300 0.060 0.000 2.660 133 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 133 Y CA 0.000 58.123 58.100 0.038 0.000 1.940 133 Y CB 0.000 38.478 38.460 0.030 0.000 1.050 133 Y HN 0.000 nan 8.280 nan 0.000 0.758