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 3k9h_1_B DATA FIRST_RESID 4 DATA SEQUENCE KKPKIITIAS IKGGVGKSTS AIILATLLSK NNKVLLIDMD TQASITSYFY DATA SEQUENCE EKIEKLGINF TKFNIYEILK ENVDIDSTII NVDNNLDLIP SYLTLHNFSE DATA SEQUENCE DKIEHKDFLL KTSLGTLYYK YDYIVIDTNP SLDVTLKNAL LCSDYVIIPM DATA SEQUENCE TAEKWAVESL DLFNFFVRKL NLFLPIFLII TRFKKNRTHK TLFEILKTKD DATA SEQUENCE RFLGTISERE XXXXXXXXXX XXXXNKDYIK EYENILEIFL KKI 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.578 176.600 -0.037 0.000 0.988 4 K CA 0.000 56.265 56.287 -0.036 0.000 0.838 4 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 5 K N 1.221 121.596 120.400 -0.042 0.000 2.533 5 K HA 0.775 5.094 4.320 -0.002 0.000 0.272 5 K C -3.024 173.549 176.600 -0.044 0.000 0.985 5 K CA -0.724 55.543 56.287 -0.033 0.000 0.876 5 K CB 1.243 33.731 32.500 -0.020 0.000 1.452 5 K HN 0.611 nan 8.250 nan 0.000 0.439 6 P HA 0.222 nan 4.420 nan 0.000 0.271 6 P C -0.989 176.306 177.300 -0.007 0.000 1.216 6 P CA -0.093 63.000 63.100 -0.013 0.000 0.776 6 P CB 0.462 32.206 31.700 0.072 0.000 0.881 7 K N 2.803 123.177 120.400 -0.044 0.000 2.258 7 K HA 0.431 4.750 4.320 -0.002 0.000 0.284 7 K C -0.003 176.754 176.600 0.261 0.000 1.051 7 K CA -0.447 55.932 56.287 0.154 0.000 0.923 7 K CB 0.652 33.304 32.500 0.254 0.000 1.046 7 K HN 0.448 nan 8.250 nan 0.000 0.474 8 I N 5.425 126.131 120.570 0.225 0.000 2.355 8 I HA 0.313 4.482 4.170 -0.002 0.000 0.288 8 I C -0.355 175.920 176.117 0.263 0.000 0.999 8 I CA -0.659 60.758 61.300 0.195 0.000 1.163 8 I CB 0.968 39.030 38.000 0.103 0.000 1.316 8 I HN 0.384 nan 8.210 nan 0.000 0.454 9 I N 5.410 126.146 120.570 0.276 0.000 2.378 9 I HA 0.298 4.467 4.170 -0.002 0.000 0.291 9 I C 0.030 176.242 176.117 0.159 0.000 0.992 9 I CA -0.339 61.125 61.300 0.272 0.000 1.154 9 I CB 1.911 40.027 38.000 0.193 0.000 1.315 9 I HN 0.435 nan 8.210 nan 0.000 0.448 10 T N 6.629 121.286 114.554 0.172 0.000 2.767 10 T HA 0.454 4.802 4.350 -0.002 0.000 0.288 10 T C 0.050 174.827 174.700 0.127 0.000 0.963 10 T CA -0.332 61.852 62.100 0.139 0.000 1.019 10 T CB 0.695 69.663 68.868 0.166 0.000 0.923 10 T HN 0.171 nan 8.240 nan 0.000 0.468 11 I N 3.481 124.096 120.570 0.074 0.000 2.325 11 I HA 0.613 4.781 4.170 -0.002 0.000 0.291 11 I C 0.450 176.602 176.117 0.060 0.000 1.019 11 I CA -0.732 60.593 61.300 0.042 0.000 1.302 11 I CB 0.240 38.238 38.000 -0.004 0.000 1.401 11 I HN 0.672 nan 8.210 nan 0.000 0.485 12 A N 4.696 127.547 122.820 0.051 0.000 2.515 12 A HA 0.873 5.192 4.320 -0.002 0.000 0.296 12 A C -0.596 176.891 177.584 -0.163 0.000 1.094 12 A CA -0.575 51.482 52.037 0.034 0.000 0.718 12 A CB 2.169 21.319 19.000 0.249 0.000 1.307 12 A HN 0.597 nan 8.150 nan 0.000 0.408 13 S N -0.325 115.266 115.700 -0.183 0.000 2.556 13 S HA 0.406 4.875 4.470 -0.002 0.000 0.280 13 S C -0.212 174.296 174.600 -0.154 0.000 1.141 13 S CA -0.030 58.011 58.200 -0.265 0.000 0.883 13 S CB 0.788 63.903 63.200 -0.142 0.000 1.103 13 S HN 1.511 nan 8.310 nan 0.000 0.453 14 I N 0.365 120.843 120.570 -0.153 0.000 3.861 14 I HA 0.569 4.738 4.170 -0.002 0.000 0.329 14 I C 0.109 176.210 176.117 -0.026 0.000 1.321 14 I CA -0.271 61.004 61.300 -0.042 0.000 1.126 14 I CB -0.112 37.900 38.000 0.021 0.000 1.018 14 I HN 0.199 nan 8.210 nan 0.000 0.407 15 K N 1.713 122.091 120.400 -0.037 0.000 2.292 15 K HA 0.651 4.969 4.320 -0.002 0.000 0.257 15 K C 0.206 176.798 176.600 -0.012 0.000 0.940 15 K CA -0.395 55.886 56.287 -0.011 0.000 0.811 15 K CB 1.873 34.374 32.500 0.002 0.000 1.120 15 K HN 0.234 nan 8.250 nan 0.000 0.428 16 G N 0.880 109.679 108.800 -0.002 0.000 2.634 16 G HA2 0.391 4.349 3.960 -0.002 0.000 0.255 16 G HA3 0.391 4.349 3.960 -0.002 0.000 0.255 16 G C 0.549 175.450 174.900 0.002 0.000 1.205 16 G CA -0.100 45.000 45.100 0.000 0.000 0.884 16 G HN 0.985 nan 8.290 nan 0.000 0.549 17 G N -1.844 106.956 108.800 0.001 0.000 2.203 17 G HA2 -0.117 3.841 3.960 -0.002 0.000 0.263 17 G HA3 -0.117 3.841 3.960 -0.002 0.000 0.263 17 G C 0.838 175.741 174.900 0.006 0.000 1.012 17 G CA 1.189 46.291 45.100 0.003 0.000 0.749 17 G HN 2.004 nan 8.290 nan 0.000 0.512 18 V N -3.024 116.892 119.914 0.004 0.000 3.342 18 V HA 0.653 4.771 4.120 -0.002 0.000 0.322 18 V C 1.664 177.768 176.094 0.016 0.000 1.370 18 V CA 0.741 63.048 62.300 0.011 0.000 1.170 18 V CB -0.092 31.733 31.823 0.003 0.000 1.101 18 V HN 2.139 nan 8.190 nan 0.000 0.442 19 G N 1.373 110.179 108.800 0.010 0.000 2.176 19 G HA2 -0.365 3.593 3.960 -0.002 0.000 0.252 19 G HA3 -0.365 3.593 3.960 -0.002 0.000 0.252 19 G C 0.831 175.739 174.900 0.013 0.000 1.024 19 G CA 0.820 45.931 45.100 0.018 0.000 0.755 19 G HN 0.718 nan 8.290 nan 0.000 0.507 20 K N 0.067 120.463 120.400 -0.006 0.000 2.009 20 K HA -0.062 4.256 4.320 -0.002 0.000 0.210 20 K C 2.567 179.148 176.600 -0.033 0.000 1.049 20 K CA 2.010 58.287 56.287 -0.016 0.000 0.929 20 K CB -0.304 32.183 32.500 -0.021 0.000 0.714 20 K HN 0.349 nan 8.250 nan 0.000 0.440 21 S N 0.030 115.704 115.700 -0.043 0.000 2.357 21 S HA -0.076 4.393 4.470 -0.002 0.000 0.221 21 S C 1.905 176.430 174.600 -0.126 0.000 1.031 21 S CA 1.521 59.681 58.200 -0.067 0.000 0.982 21 S CB -0.288 62.880 63.200 -0.052 0.000 0.853 21 S HN 0.435 nan 8.310 nan 0.000 0.458 22 T N 2.283 116.760 114.554 -0.128 0.000 2.699 22 T HA -0.101 4.248 4.350 -0.002 0.000 0.268 22 T C 2.110 176.669 174.700 -0.235 0.000 1.036 22 T CA 1.627 63.613 62.100 -0.190 0.000 1.147 22 T CB -0.422 68.380 68.868 -0.110 0.000 0.862 22 T HN 0.323 nan 8.240 nan 0.000 0.446 23 S N 1.130 116.757 115.700 -0.122 0.000 2.368 23 S HA -0.043 4.425 4.470 -0.002 0.000 0.225 23 S C 2.565 177.045 174.600 -0.200 0.000 1.030 23 S CA 0.965 59.089 58.200 -0.127 0.000 0.999 23 S CB -0.541 62.706 63.200 0.080 0.000 0.844 23 S HN 0.607 nan 8.310 nan 0.000 0.459 24 A N 1.346 124.081 122.820 -0.142 0.000 1.902 24 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 24 A C 2.076 179.566 177.584 -0.157 0.000 1.181 24 A CA 1.261 53.223 52.037 -0.125 0.000 0.623 24 A CB -0.691 18.265 19.000 -0.074 0.000 0.818 24 A HN 0.482 nan 8.150 nan 0.000 0.443 25 I N -0.505 119.939 120.570 -0.211 0.000 2.202 25 I HA -0.235 3.933 4.170 -0.002 0.000 0.242 25 I C 2.296 178.263 176.117 -0.250 0.000 1.091 25 I CA 1.354 62.513 61.300 -0.236 0.000 1.368 25 I CB -0.273 37.452 38.000 -0.458 0.000 1.058 25 I HN 0.286 nan 8.210 nan 0.000 0.410 26 I N 0.267 120.612 120.570 -0.374 0.000 2.252 26 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 26 I C 2.378 178.308 176.117 -0.313 0.000 1.102 26 I CA 1.275 62.332 61.300 -0.406 0.000 1.385 26 I CB -0.230 37.326 38.000 -0.740 0.000 1.064 26 I HN 0.182 nan 8.210 nan 0.000 0.414 27 L N 0.483 121.521 121.223 -0.309 0.000 2.056 27 L HA -0.172 4.166 4.340 -0.002 0.000 0.207 27 L C 2.832 179.596 176.870 -0.178 0.000 1.078 27 L CA 1.291 56.001 54.840 -0.217 0.000 0.749 27 L CB -0.717 41.211 42.059 -0.218 0.000 0.901 27 L HN 0.231 nan 8.230 nan 0.000 0.433 28 A N -0.476 122.256 122.820 -0.146 0.000 1.930 28 A HA -0.162 4.156 4.320 -0.002 0.000 0.217 28 A C 2.352 179.899 177.584 -0.061 0.000 1.175 28 A CA 2.137 54.118 52.037 -0.094 0.000 0.627 28 A CB -0.763 18.204 19.000 -0.056 0.000 0.815 28 A HN 0.377 nan 8.150 nan 0.000 0.443 29 T N 0.451 114.970 114.554 -0.059 0.000 2.777 29 T HA -0.041 4.307 4.350 -0.002 0.000 0.266 29 T C 1.825 176.503 174.700 -0.037 0.000 1.040 29 T CA 1.332 63.419 62.100 -0.021 0.000 1.141 29 T CB -0.351 68.512 68.868 -0.008 0.000 0.868 29 T HN 0.356 nan 8.240 nan 0.000 0.444 30 L N 0.505 121.686 121.223 -0.070 0.000 2.017 30 L HA -0.054 4.285 4.340 -0.002 0.000 0.208 30 L C 2.497 179.331 176.870 -0.060 0.000 1.073 30 L CA 1.204 56.007 54.840 -0.062 0.000 0.745 30 L CB -0.632 41.384 42.059 -0.072 0.000 0.894 30 L HN 0.236 nan 8.230 nan 0.000 0.432 31 L N -0.241 120.923 121.223 -0.097 0.000 2.187 31 L HA -0.220 4.118 4.340 -0.002 0.000 0.213 31 L C 2.751 179.614 176.870 -0.012 0.000 1.100 31 L CA 1.504 56.279 54.840 -0.109 0.000 0.765 31 L CB -0.525 41.399 42.059 -0.225 0.000 0.904 31 L HN 0.427 nan 8.230 nan 0.000 0.437 32 S N -1.240 114.459 115.700 -0.003 0.000 2.522 32 S HA -0.076 4.393 4.470 -0.002 0.000 0.227 32 S C 1.868 176.483 174.600 0.024 0.000 0.986 32 S CA 0.144 58.360 58.200 0.027 0.000 0.929 32 S CB -0.075 63.136 63.200 0.018 0.000 0.769 32 S HN 0.248 nan 8.310 nan 0.000 0.529 33 K N 3.215 123.622 120.400 0.012 0.000 2.103 33 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 33 K C 1.191 177.804 176.600 0.020 0.000 1.048 33 K CA 1.780 58.074 56.287 0.012 0.000 0.930 33 K CB -0.858 31.644 32.500 0.003 0.000 0.716 33 K HN 0.950 nan 8.250 nan 0.000 0.444 34 N N -0.242 118.478 118.700 0.033 0.000 2.377 34 N HA 0.091 4.829 4.740 -0.002 0.000 0.259 34 N C -0.709 174.844 175.510 0.072 0.000 1.332 34 N CA -0.367 52.709 53.050 0.043 0.000 0.877 34 N CB 0.517 39.028 38.487 0.038 0.000 1.299 34 N HN -0.110 nan 8.380 nan 0.000 0.501 35 N N 0.805 119.557 118.700 0.087 0.000 2.598 35 N HA 0.170 4.909 4.740 -0.002 0.000 0.263 35 N C -1.492 174.095 175.510 0.127 0.000 1.254 35 N CA -0.582 52.550 53.050 0.135 0.000 0.863 35 N CB 2.240 40.885 38.487 0.263 0.000 1.586 35 N HN 0.081 nan 8.380 nan 0.000 0.491 36 K N 1.200 121.679 120.400 0.132 0.000 2.297 36 K HA 0.466 4.785 4.320 -0.002 0.000 0.286 36 K C -0.705 176.079 176.600 0.307 0.000 1.053 36 K CA -0.359 56.033 56.287 0.174 0.000 0.940 36 K CB 1.136 33.691 32.500 0.092 0.000 1.019 36 K HN 0.203 nan 8.250 nan 0.000 0.475 37 V N 4.476 124.545 119.914 0.258 0.000 2.656 37 V HA 0.318 4.436 4.120 -0.002 0.000 0.307 37 V C -0.917 175.097 176.094 -0.134 0.000 1.051 37 V CA -1.069 61.312 62.300 0.135 0.000 0.893 37 V CB 1.802 33.675 31.823 0.083 0.000 0.999 37 V HN 0.542 nan 8.190 nan 0.000 0.426 38 L N 5.145 126.097 121.223 -0.452 0.000 2.307 38 L HA 0.684 5.023 4.340 -0.002 0.000 0.284 38 L C -1.011 175.691 176.870 -0.280 0.000 1.023 38 L CA -0.265 54.182 54.840 -0.655 0.000 0.810 38 L CB 1.417 42.775 42.059 -1.168 0.000 1.231 38 L HN 0.548 nan 8.230 nan 0.000 0.423 39 L N 6.320 127.421 121.223 -0.203 0.000 2.307 39 L HA 0.555 4.893 4.340 -0.002 0.000 0.284 39 L C -0.667 176.158 176.870 -0.075 0.000 1.023 39 L CA -0.099 54.683 54.840 -0.097 0.000 0.810 39 L CB 1.329 43.354 42.059 -0.057 0.000 1.231 39 L HN 0.512 nan 8.230 nan 0.000 0.423 40 I N 3.858 124.406 120.570 -0.036 0.000 2.390 40 I HA 0.203 4.371 4.170 -0.002 0.000 0.283 40 I C -0.466 175.660 176.117 0.016 0.000 1.016 40 I CA -0.647 60.646 61.300 -0.010 0.000 1.151 40 I CB 1.441 39.438 38.000 -0.005 0.000 1.293 40 I HN 0.450 nan 8.210 nan 0.000 0.458 41 D N 7.578 127.998 120.400 0.032 0.000 2.435 41 D HA 0.179 4.817 4.640 -0.002 0.000 0.230 41 D C 0.330 176.655 176.300 0.041 0.000 1.215 41 D CA 0.223 54.251 54.000 0.046 0.000 0.947 41 D CB 0.767 41.610 40.800 0.071 0.000 1.048 41 D HN 0.465 nan 8.370 nan 0.000 0.512 42 M N 1.826 121.442 119.600 0.027 0.000 2.560 42 M HA 0.082 4.560 4.480 -0.002 0.000 0.297 42 M C -0.022 176.283 176.300 0.009 0.000 1.201 42 M CA -0.375 54.934 55.300 0.014 0.000 0.973 42 M CB 0.496 33.103 32.600 0.012 0.000 1.401 42 M HN 0.132 nan 8.290 nan 0.000 0.497 43 D N 0.347 120.752 120.400 0.007 0.000 2.225 43 D HA 0.101 4.739 4.640 -0.002 0.000 0.248 43 D C 1.225 177.492 176.300 -0.055 0.000 1.096 43 D CA 0.155 54.147 54.000 -0.013 0.000 0.863 43 D CB 1.608 42.408 40.800 -0.001 0.000 1.156 43 D HN 0.277 nan 8.370 nan 0.000 0.450 44 T N 1.154 115.628 114.554 -0.135 0.000 2.803 44 T HA -0.210 4.138 4.350 -0.002 0.000 0.269 44 T C 1.483 176.079 174.700 -0.173 0.000 1.052 44 T CA 0.915 62.824 62.100 -0.318 0.000 1.136 44 T CB -0.016 68.408 68.868 -0.740 0.000 0.864 44 T HN 0.330 nan 8.240 nan 0.000 0.467 45 Q N 1.239 121.002 119.800 -0.061 0.000 2.226 45 Q HA 0.089 4.427 4.340 -0.002 0.000 0.204 45 Q C 1.973 177.986 176.000 0.022 0.000 0.975 45 Q CA 1.123 56.928 55.803 0.003 0.000 0.866 45 Q CB -0.850 27.894 28.738 0.011 0.000 0.915 45 Q HN 0.873 nan 8.270 nan 0.000 0.440 46 A N 0.038 122.873 122.820 0.026 0.000 2.832 46 A HA -0.243 4.075 4.320 -0.002 0.000 0.280 46 A C 1.571 179.201 177.584 0.077 0.000 1.464 46 A CA 0.912 52.992 52.037 0.071 0.000 0.804 46 A CB -2.048 17.020 19.000 0.113 0.000 1.020 46 A HN 0.338 nan 8.150 nan 0.000 0.563 47 S N -0.833 114.896 115.700 0.049 0.000 2.382 47 S HA -0.116 4.352 4.470 -0.002 0.000 0.228 47 S C 1.765 176.401 174.600 0.060 0.000 1.027 47 S CA 1.442 59.668 58.200 0.044 0.000 0.991 47 S CB -0.305 62.901 63.200 0.010 0.000 0.823 47 S HN 0.713 nan 8.310 nan 0.000 0.469 48 I N 1.456 122.064 120.570 0.063 0.000 2.202 48 I HA -0.164 4.005 4.170 -0.002 0.000 0.242 48 I C 2.474 178.727 176.117 0.228 0.000 1.091 48 I CA 1.179 62.539 61.300 0.101 0.000 1.368 48 I CB -0.839 37.228 38.000 0.111 0.000 1.058 48 I HN 0.267 nan 8.210 nan 0.000 0.410 49 T N -0.415 114.255 114.554 0.193 0.000 2.788 49 T HA -0.193 4.155 4.350 -0.002 0.000 0.268 49 T C 2.078 176.900 174.700 0.203 0.000 1.044 49 T CA 1.829 64.037 62.100 0.181 0.000 1.139 49 T CB -0.247 68.688 68.868 0.111 0.000 0.867 49 T HN 0.311 nan 8.240 nan 0.000 0.454 50 S N 0.105 115.908 115.700 0.170 0.000 2.383 50 S HA -0.116 4.352 4.470 -0.002 0.000 0.227 50 S C 1.871 176.549 174.600 0.129 0.000 1.026 50 S CA 0.780 59.068 58.200 0.147 0.000 0.981 50 S CB -0.570 62.678 63.200 0.080 0.000 0.818 50 S HN 0.600 nan 8.310 nan 0.000 0.472 51 Y N 0.828 121.088 120.300 -0.066 0.000 2.207 51 Y HA -0.074 4.474 4.550 -0.003 0.000 0.287 51 Y C 1.058 176.791 175.900 -0.279 0.000 1.156 51 Y CA 1.784 59.747 58.100 -0.229 0.000 1.182 51 Y CB -0.288 37.928 38.460 -0.407 0.000 0.979 51 Y HN 0.358 nan 8.280 nan 0.000 0.521 52 F N -1.590 118.415 119.950 0.091 0.000 2.660 52 F HA 0.099 4.624 4.527 -0.002 0.000 0.302 52 F C 1.509 177.285 175.800 -0.040 0.000 1.103 52 F CA -0.495 57.493 58.000 -0.020 0.000 1.340 52 F CB -0.904 38.112 39.000 0.027 0.000 1.048 52 F HN 0.093 nan 8.300 nan 0.000 0.551 53 Y N 1.183 121.501 120.300 0.030 0.000 2.224 53 Y HA -0.226 4.323 4.550 -0.002 0.000 0.289 53 Y C 2.426 178.341 175.900 0.025 0.000 1.146 53 Y CA 1.965 60.077 58.100 0.020 0.000 1.182 53 Y CB -0.199 38.293 38.460 0.054 0.000 0.983 53 Y HN 0.196 nan 8.280 nan 0.000 0.524 54 E N 0.272 120.482 120.200 0.016 0.000 2.070 54 E HA -0.308 4.041 4.350 -0.002 0.000 0.197 54 E C 2.397 178.930 176.600 -0.112 0.000 1.004 54 E CA 2.240 58.610 56.400 -0.050 0.000 0.805 54 E CB -0.132 29.561 29.700 -0.012 0.000 0.744 54 E HN 0.517 nan 8.360 nan 0.000 0.451 55 K N 0.884 121.246 120.400 -0.064 0.000 2.057 55 K HA -0.105 4.213 4.320 -0.002 0.000 0.206 55 K C 1.977 178.504 176.600 -0.121 0.000 1.050 55 K CA 1.493 57.744 56.287 -0.060 0.000 0.935 55 K CB -0.990 31.512 32.500 0.003 0.000 0.715 55 K HN 0.223 nan 8.250 nan 0.000 0.439 56 I N 0.779 121.244 120.570 -0.176 0.000 2.264 56 I HA -0.272 3.896 4.170 -0.002 0.000 0.248 56 I C 2.882 178.856 176.117 -0.239 0.000 1.111 56 I CA 1.793 62.954 61.300 -0.232 0.000 1.382 56 I CB -0.061 37.726 38.000 -0.355 0.000 1.060 56 I HN 0.582 nan 8.210 nan 0.000 0.418 57 E N 1.730 121.694 120.200 -0.393 0.000 2.072 57 E HA -0.249 4.100 4.350 -0.002 0.000 0.190 57 E C 2.467 178.990 176.600 -0.128 0.000 0.982 57 E CA 1.718 57.940 56.400 -0.297 0.000 0.803 57 E CB 0.054 29.491 29.700 -0.439 0.000 0.755 57 E HN 0.423 nan 8.360 nan 0.000 0.453 58 K N 0.724 121.056 120.400 -0.115 0.000 2.113 58 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 58 K C 2.039 178.610 176.600 -0.049 0.000 1.047 58 K CA 1.648 57.898 56.287 -0.062 0.000 0.928 58 K CB -0.843 31.625 32.500 -0.053 0.000 0.716 58 K HN 0.059 nan 8.250 nan 0.000 0.446 59 L N -0.487 120.700 121.223 -0.060 0.000 2.478 59 L HA 0.256 4.594 4.340 -0.002 0.000 0.223 59 L C 1.900 178.757 176.870 -0.022 0.000 1.140 59 L CA 1.217 56.031 54.840 -0.044 0.000 0.842 59 L CB -0.348 41.677 42.059 -0.057 0.000 0.953 59 L HN 0.655 nan 8.230 nan 0.000 0.452 60 G N -0.459 108.332 108.800 -0.014 0.000 2.160 60 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.251 60 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.251 60 G C 0.434 175.369 174.900 0.059 0.000 1.008 60 G CA -0.012 45.100 45.100 0.019 0.000 0.724 60 G HN 0.167 nan 8.290 nan 0.000 0.514 61 I N 0.480 121.099 120.570 0.082 0.000 2.634 61 I HA 0.143 4.312 4.170 -0.002 0.000 0.284 61 I C 0.677 176.953 176.117 0.264 0.000 1.124 61 I CA -0.672 60.720 61.300 0.153 0.000 1.417 61 I CB 0.937 39.020 38.000 0.139 0.000 1.396 61 I HN 0.161 nan 8.210 nan 0.000 0.571 62 N N 5.710 124.570 118.700 0.265 0.000 2.918 62 N HA 0.131 4.870 4.740 -0.002 0.000 0.247 62 N C 0.364 176.027 175.510 0.255 0.000 1.117 62 N CA -0.482 52.686 53.050 0.197 0.000 1.005 62 N CB -0.202 38.386 38.487 0.168 0.000 1.297 62 N HN 0.437 nan 8.380 nan 0.000 0.513 63 F N 0.027 120.008 119.950 0.052 0.000 2.797 63 F HA 0.317 4.842 4.527 -0.003 0.000 0.302 63 F C 1.316 176.989 175.800 -0.212 0.000 1.130 63 F CA -0.450 57.569 58.000 0.032 0.000 1.387 63 F CB -0.256 38.801 39.000 0.094 0.000 1.107 63 F HN 0.041 nan 8.300 nan 0.000 0.577 64 T N 0.630 114.750 114.554 -0.724 0.000 2.833 64 T HA -0.184 4.165 4.350 -0.002 0.000 0.269 64 T C 1.825 176.241 174.700 -0.474 0.000 1.054 64 T CA 1.944 63.454 62.100 -0.984 0.000 1.135 64 T CB -0.124 68.300 68.868 -0.740 0.000 0.869 64 T HN 0.497 nan 8.240 nan 0.000 0.466 65 K N -0.465 119.741 120.400 -0.324 0.000 2.350 65 K HA 0.140 4.459 4.320 -0.002 0.000 0.196 65 K C -0.467 175.855 176.600 -0.463 0.000 1.084 65 K CA 0.087 56.132 56.287 -0.404 0.000 0.967 65 K CB 0.416 32.570 32.500 -0.577 0.000 0.950 65 K HN 0.152 nan 8.250 nan 0.000 0.512 66 F N 2.969 122.943 119.950 0.041 0.000 2.300 66 F HA 0.310 4.835 4.527 -0.003 0.000 0.364 66 F C -0.612 175.268 175.800 0.134 0.000 1.090 66 F CA -0.910 57.140 58.000 0.083 0.000 1.200 66 F CB 0.425 39.476 39.000 0.084 0.000 1.493 66 F HN 0.163 nan 8.300 nan 0.000 0.518 67 N N 0.159 119.012 118.700 0.255 0.000 2.927 67 N HA 0.277 5.016 4.740 -0.002 0.000 0.248 67 N C 0.239 175.860 175.510 0.184 0.000 1.443 67 N CA -0.821 52.379 53.050 0.248 0.000 0.870 67 N CB 0.504 39.176 38.487 0.308 0.000 1.444 67 N HN 0.085 nan 8.380 nan 0.000 0.519 68 I N -0.280 120.388 120.570 0.164 0.000 2.248 68 I HA -0.160 4.009 4.170 -0.002 0.000 0.248 68 I C 1.561 177.718 176.117 0.066 0.000 1.107 68 I CA 1.523 62.878 61.300 0.092 0.000 1.373 68 I CB -0.570 37.470 38.000 0.067 0.000 1.055 68 I HN 0.708 nan 8.210 nan 0.000 0.418 69 Y N 1.618 121.921 120.300 0.004 0.000 2.163 69 Y HA -0.189 4.359 4.550 -0.002 0.000 0.288 69 Y C 2.349 178.253 175.900 0.006 0.000 1.136 69 Y CA 1.875 59.959 58.100 -0.028 0.000 1.147 69 Y CB -0.378 38.114 38.460 0.054 0.000 0.987 69 Y HN 0.223 nan 8.280 nan 0.000 0.509 70 E N 0.381 120.569 120.200 -0.020 0.000 2.204 70 E HA -0.184 4.165 4.350 -0.002 0.000 0.195 70 E C 2.321 178.865 176.600 -0.095 0.000 0.990 70 E CA 1.382 57.718 56.400 -0.107 0.000 0.821 70 E CB -0.339 29.349 29.700 -0.020 0.000 0.750 70 E HN 0.613 nan 8.360 nan 0.000 0.477 71 I N 0.519 121.062 120.570 -0.044 0.000 2.233 71 I HA -0.243 3.925 4.170 -0.002 0.000 0.243 71 I C 2.390 178.465 176.117 -0.070 0.000 1.093 71 I CA 0.786 62.071 61.300 -0.024 0.000 1.380 71 I CB -0.250 37.757 38.000 0.011 0.000 1.067 71 I HN 0.039 nan 8.210 nan 0.000 0.413 72 L N 0.497 121.633 121.223 -0.146 0.000 2.131 72 L HA -0.172 4.166 4.340 -0.002 0.000 0.210 72 L C 2.038 178.855 176.870 -0.087 0.000 1.092 72 L CA 1.086 55.831 54.840 -0.157 0.000 0.759 72 L CB -0.465 41.335 42.059 -0.431 0.000 0.903 72 L HN 0.168 nan 8.230 nan 0.000 0.435 73 K N 0.445 120.719 120.400 -0.211 0.000 2.458 73 K HA 0.031 4.350 4.320 -0.002 0.000 0.194 73 K C 0.126 176.682 176.600 -0.074 0.000 1.024 73 K CA 0.117 56.309 56.287 -0.159 0.000 1.108 73 K CB 0.079 32.377 32.500 -0.337 0.000 0.846 73 K HN 0.310 nan 8.250 nan 0.000 0.518 74 E N -0.221 119.951 120.200 -0.047 0.000 2.586 74 E HA -0.258 4.091 4.350 -0.002 0.000 0.259 74 E C 0.083 176.675 176.600 -0.014 0.000 1.107 74 E CA 0.583 56.977 56.400 -0.010 0.000 0.754 74 E CB -1.839 27.869 29.700 0.013 0.000 1.335 74 E HN 0.496 nan 8.360 nan 0.000 0.411 75 N N -0.245 118.432 118.700 -0.037 0.000 2.415 75 N HA 0.040 4.779 4.740 -0.002 0.000 0.176 75 N C 0.455 175.959 175.510 -0.010 0.000 1.042 75 N CA 0.832 53.863 53.050 -0.033 0.000 0.902 75 N CB 0.655 39.105 38.487 -0.061 0.000 0.986 75 N HN 0.154 nan 8.380 nan 0.000 0.447 76 V N -2.327 117.598 119.914 0.019 0.000 3.078 76 V HA 0.426 4.544 4.120 -0.002 0.000 0.311 76 V C -1.265 174.890 176.094 0.103 0.000 1.138 76 V CA -1.244 61.112 62.300 0.095 0.000 1.007 76 V CB 1.997 33.929 31.823 0.182 0.000 1.045 76 V HN -0.192 nan 8.190 nan 0.000 0.432 77 D N 0.629 121.103 120.400 0.125 0.000 2.350 77 D HA 0.318 4.956 4.640 -0.002 0.000 0.249 77 D C 1.101 177.467 176.300 0.109 0.000 1.119 77 D CA 0.208 54.260 54.000 0.088 0.000 0.886 77 D CB 1.467 42.301 40.800 0.056 0.000 1.195 77 D HN 0.723 nan 8.370 nan 0.000 0.437 78 I N 2.764 123.384 120.570 0.084 0.000 2.236 78 I HA -0.336 3.832 4.170 -0.002 0.000 0.249 78 I C 0.995 177.180 176.117 0.113 0.000 1.102 78 I CA 1.642 63.000 61.300 0.096 0.000 1.365 78 I CB 0.108 38.154 38.000 0.077 0.000 1.051 78 I HN 0.508 nan 8.210 nan 0.000 0.420 79 D N 0.393 120.837 120.400 0.073 0.000 2.123 79 D HA -0.182 4.457 4.640 -0.002 0.000 0.196 79 D C 2.410 178.803 176.300 0.156 0.000 0.992 79 D CA 1.769 55.825 54.000 0.093 0.000 0.833 79 D CB -0.284 40.474 40.800 -0.069 0.000 0.954 79 D HN 0.525 nan 8.370 nan 0.000 0.455 80 S N -0.678 115.059 115.700 0.062 0.000 2.555 80 S HA -0.083 4.385 4.470 -0.002 0.000 0.230 80 S C 1.796 176.315 174.600 -0.134 0.000 0.978 80 S CA 1.242 59.396 58.200 -0.077 0.000 0.934 80 S CB -0.502 62.629 63.200 -0.115 0.000 0.766 80 S HN 0.350 nan 8.310 nan 0.000 0.533 81 T N -0.759 113.833 114.554 0.063 0.000 3.065 81 T HA 0.375 4.724 4.350 -0.002 0.000 0.252 81 T C 0.511 175.257 174.700 0.076 0.000 1.099 81 T CA -0.378 61.795 62.100 0.121 0.000 1.063 81 T CB -0.603 68.378 68.868 0.189 0.000 0.948 81 T HN 0.386 nan 8.240 nan 0.000 0.506 82 I N 2.498 123.115 120.570 0.079 0.000 2.471 82 I HA 0.324 4.493 4.170 -0.002 0.000 0.286 82 I C -0.230 175.882 176.117 -0.009 0.000 1.079 82 I CA -0.515 60.825 61.300 0.067 0.000 1.398 82 I CB 0.764 38.871 38.000 0.179 0.000 1.403 82 I HN 0.208 nan 8.210 nan 0.000 0.530 83 I N 6.195 126.735 120.570 -0.050 0.000 2.406 83 I HA 0.233 4.401 4.170 -0.002 0.000 0.290 83 I C 0.182 176.219 176.117 -0.134 0.000 0.999 83 I CA -0.567 60.676 61.300 -0.095 0.000 1.124 83 I CB 1.332 39.261 38.000 -0.120 0.000 1.289 83 I HN 0.575 nan 8.210 nan 0.000 0.441 84 N N 5.531 124.156 118.700 -0.125 0.000 2.402 84 N HA 0.133 4.871 4.740 -0.002 0.000 0.259 84 N C 0.863 176.272 175.510 -0.168 0.000 1.167 84 N CA -0.284 52.687 53.050 -0.132 0.000 0.949 84 N CB 1.002 39.426 38.487 -0.105 0.000 1.212 84 N HN 0.647 nan 8.380 nan 0.000 0.493 85 V N -0.476 119.282 119.914 -0.260 0.000 3.431 85 V HA 0.339 4.458 4.120 -0.002 0.000 0.253 85 V C 0.409 176.370 176.094 -0.223 0.000 1.184 85 V CA 0.494 62.588 62.300 -0.344 0.000 1.104 85 V CB 0.261 31.608 31.823 -0.792 0.000 0.799 85 V HN 0.473 nan 8.190 nan 0.000 0.462 86 D N -0.393 119.903 120.400 -0.174 0.000 2.692 86 D HA 0.195 4.833 4.640 -0.002 0.000 0.303 86 D C -0.924 175.351 176.300 -0.042 0.000 1.278 86 D CA -0.709 53.260 54.000 -0.053 0.000 0.852 86 D CB 1.469 42.286 40.800 0.028 0.000 1.375 86 D HN 0.121 nan 8.370 nan 0.000 0.453 87 N N 1.290 119.984 118.700 -0.009 0.000 2.315 87 N HA -0.136 4.603 4.740 -0.002 0.000 0.270 87 N C -0.289 175.218 175.510 -0.004 0.000 1.329 87 N CA 0.646 53.692 53.050 -0.006 0.000 0.860 87 N CB -0.108 38.382 38.487 0.006 0.000 1.095 87 N HN 0.319 nan 8.380 nan 0.000 0.487 88 N N 0.715 119.412 118.700 -0.006 0.000 2.708 88 N HA -0.231 4.507 4.740 -0.002 0.000 0.251 88 N C -1.074 174.451 175.510 0.025 0.000 1.123 88 N CA 0.680 53.739 53.050 0.015 0.000 0.739 88 N CB -1.014 37.490 38.487 0.029 0.000 1.113 88 N HN 0.514 nan 8.380 nan 0.000 0.561 89 L N 0.621 121.831 121.223 -0.022 0.000 2.372 89 L HA 0.514 4.852 4.340 -0.002 0.000 0.274 89 L C -0.826 175.965 176.870 -0.131 0.000 0.988 89 L CA -0.634 54.165 54.840 -0.068 0.000 0.833 89 L CB 1.509 43.515 42.059 -0.089 0.000 1.236 89 L HN -0.092 nan 8.230 nan 0.000 0.410 90 D N 3.679 124.005 120.400 -0.124 0.000 2.326 90 D HA 0.673 5.311 4.640 -0.002 0.000 0.248 90 D C -1.232 174.934 176.300 -0.222 0.000 1.001 90 D CA -0.077 53.830 54.000 -0.154 0.000 0.961 90 D CB 2.438 43.209 40.800 -0.048 0.000 1.183 90 D HN 0.432 nan 8.370 nan 0.000 0.502 91 L N 0.811 121.919 121.223 -0.192 0.000 2.464 91 L HA 0.504 4.843 4.340 -0.002 0.000 0.266 91 L C -1.599 175.223 176.870 -0.081 0.000 0.965 91 L CA -0.389 54.355 54.840 -0.160 0.000 0.833 91 L CB 1.638 43.568 42.059 -0.216 0.000 1.296 91 L HN 0.357 nan 8.230 nan 0.000 0.405 92 I N 7.494 128.040 120.570 -0.040 0.000 2.312 92 I HA 0.408 4.576 4.170 -0.002 0.000 0.290 92 I C -2.053 174.087 176.117 0.039 0.000 1.008 92 I CA -1.710 59.600 61.300 0.018 0.000 1.226 92 I CB 1.673 39.693 38.000 0.033 0.000 1.371 92 I HN 0.485 nan 8.210 nan 0.000 0.468 93 P HA 0.123 nan 4.420 nan 0.000 0.276 93 P C -0.619 176.786 177.300 0.175 0.000 1.252 93 P CA -0.428 62.720 63.100 0.081 0.000 0.802 93 P CB 1.456 33.156 31.700 -0.001 0.000 1.035 94 S N 0.601 116.421 115.700 0.200 0.000 2.608 94 S HA 0.580 5.048 4.470 -0.002 0.000 0.291 94 S C -1.447 173.395 174.600 0.403 0.000 1.146 94 S CA -0.351 57.987 58.200 0.230 0.000 1.043 94 S CB 0.042 63.323 63.200 0.134 0.000 1.037 94 S HN 0.436 nan 8.310 nan 0.000 0.520 95 Y N 3.602 124.017 120.300 0.191 0.000 2.562 95 Y HA 0.352 4.901 4.550 -0.002 0.000 0.345 95 Y C 0.523 176.466 175.900 0.072 0.000 1.045 95 Y CA -1.212 56.993 58.100 0.175 0.000 1.028 95 Y CB 0.830 39.388 38.460 0.164 0.000 1.297 95 Y HN 0.568 nan 8.280 nan 0.000 0.463 96 L N 0.453 121.292 121.223 -0.641 0.000 2.197 96 L HA -0.094 4.245 4.340 -0.002 0.000 0.215 96 L C 1.646 178.361 176.870 -0.257 0.000 1.095 96 L CA 2.510 57.117 54.840 -0.389 0.000 0.764 96 L CB -2.239 39.554 42.059 -0.443 0.000 0.897 96 L HN 0.767 nan 8.230 nan 0.000 0.436 97 T N -2.841 111.519 114.554 -0.323 0.000 3.007 97 T HA -0.096 4.253 4.350 -0.002 0.000 0.270 97 T C 1.765 176.053 174.700 -0.686 0.000 1.107 97 T CA 0.899 62.807 62.100 -0.319 0.000 1.118 97 T CB -0.637 68.187 68.868 -0.074 0.000 0.889 97 T HN 0.292 nan 8.240 nan 0.000 0.506 98 L N 1.170 122.155 121.223 -0.398 0.000 2.263 98 L HA -0.120 4.219 4.340 -0.002 0.000 0.216 98 L C 2.346 179.081 176.870 -0.226 0.000 1.111 98 L CA 1.598 56.255 54.840 -0.305 0.000 0.773 98 L CB -0.953 41.052 42.059 -0.090 0.000 0.906 98 L HN 0.366 nan 8.230 nan 0.000 0.439 99 H N -0.351 118.597 119.070 -0.203 0.000 2.421 99 H HA -0.066 4.488 4.556 -0.003 0.000 0.298 99 H C 1.690 176.970 175.328 -0.080 0.000 1.087 99 H CA 1.738 57.724 56.048 -0.104 0.000 1.330 99 H CB -0.183 29.512 29.762 -0.113 0.000 1.388 99 H HN 0.588 nan 8.280 nan 0.000 0.526 100 N N 0.001 118.666 118.700 -0.058 0.000 2.515 100 N HA -0.094 4.644 4.740 -0.002 0.000 0.185 100 N C 1.407 177.006 175.510 0.150 0.000 1.109 100 N CA -0.025 53.028 53.050 0.005 0.000 0.903 100 N CB -0.073 38.395 38.487 -0.031 0.000 0.969 100 N HN 0.114 nan 8.380 nan 0.000 0.450 101 F N 2.164 122.142 119.950 0.048 0.000 2.171 101 F HA -0.180 4.345 4.527 -0.003 0.000 0.300 101 F C 2.470 178.348 175.800 0.129 0.000 1.090 101 F CA 1.136 59.269 58.000 0.223 0.000 1.293 101 F CB -0.477 38.678 39.000 0.260 0.000 1.013 101 F HN 0.022 nan 8.300 nan 0.000 0.486 102 S N -0.475 115.257 115.700 0.053 0.000 2.400 102 S HA -0.192 4.277 4.470 -0.002 0.000 0.232 102 S C 1.598 176.142 174.600 -0.093 0.000 1.025 102 S CA 1.503 59.667 58.200 -0.060 0.000 0.993 102 S CB -0.504 62.714 63.200 0.030 0.000 0.808 102 S HN 0.491 nan 8.310 nan 0.000 0.478 103 E N 1.282 121.461 120.200 -0.036 0.000 2.452 103 E HA 0.208 4.557 4.350 -0.002 0.000 0.197 103 E C -0.405 176.179 176.600 -0.027 0.000 1.022 103 E CA 0.008 56.393 56.400 -0.026 0.000 0.890 103 E CB -0.358 29.344 29.700 0.004 0.000 0.918 103 E HN 0.570 nan 8.360 nan 0.000 0.496 104 D N 1.960 122.347 120.400 -0.021 0.000 2.423 104 D HA 0.157 4.796 4.640 -0.002 0.000 0.238 104 D C 0.421 176.687 176.300 -0.057 0.000 1.142 104 D CA 0.572 54.575 54.000 0.005 0.000 0.884 104 D CB 0.568 41.422 40.800 0.090 0.000 1.199 104 D HN -0.028 nan 8.370 nan 0.000 0.438 105 K N 2.122 122.509 120.400 -0.021 0.000 2.293 105 K HA 0.620 4.939 4.320 -0.002 0.000 0.267 105 K C -0.227 176.363 176.600 -0.018 0.000 1.010 105 K CA -0.550 55.718 56.287 -0.032 0.000 0.875 105 K CB 0.481 32.970 32.500 -0.018 0.000 1.106 105 K HN 0.503 nan 8.250 nan 0.000 0.450 106 I N 1.371 121.924 120.570 -0.029 0.000 2.692 106 I HA 0.221 4.389 4.170 -0.002 0.000 0.293 106 I C -0.316 175.791 176.117 -0.016 0.000 1.200 106 I CA -1.019 60.280 61.300 -0.000 0.000 1.036 106 I CB 2.611 40.635 38.000 0.039 0.000 1.258 106 I HN 0.815 nan 8.210 nan 0.000 0.421 107 E N 5.036 125.217 120.200 -0.031 0.000 2.373 107 E HA 0.107 4.455 4.350 -0.002 0.000 0.267 107 E C -0.232 176.352 176.600 -0.027 0.000 1.032 107 E CA 0.139 56.451 56.400 -0.148 0.000 0.889 107 E CB 0.309 29.885 29.700 -0.207 0.000 0.984 107 E HN 0.580 nan 8.360 nan 0.000 0.425 108 H N 2.222 121.362 119.070 0.116 0.000 2.791 108 H HA -0.194 4.361 4.556 -0.003 0.000 0.302 108 H C 0.939 176.408 175.328 0.235 0.000 1.198 108 H CA 1.176 57.348 56.048 0.207 0.000 1.145 108 H CB -1.083 28.779 29.762 0.166 0.000 1.385 108 H HN 0.651 nan 8.280 nan 0.000 0.409 109 K N 0.518 121.041 120.400 0.204 0.000 2.147 109 K HA -0.128 4.191 4.320 -0.002 0.000 0.205 109 K C 1.140 177.837 176.600 0.163 0.000 1.049 109 K CA 1.566 57.947 56.287 0.157 0.000 0.936 109 K CB 0.223 32.732 32.500 0.014 0.000 0.722 109 K HN 0.132 nan 8.250 nan 0.000 0.446 110 D N -0.197 120.235 120.400 0.053 0.000 2.219 110 D HA -0.120 4.519 4.640 -0.002 0.000 0.205 110 D C 0.815 176.901 176.300 -0.357 0.000 0.970 110 D CA 1.000 54.879 54.000 -0.201 0.000 0.851 110 D CB 0.002 40.515 40.800 -0.478 0.000 0.943 110 D HN 0.248 nan 8.370 nan 0.000 0.488 111 F N -0.101 119.927 119.950 0.130 0.000 2.664 111 F HA 0.259 4.785 4.527 -0.002 0.000 0.303 111 F C 1.842 177.701 175.800 0.099 0.000 1.092 111 F CA -0.203 57.855 58.000 0.095 0.000 1.305 111 F CB -0.164 38.872 39.000 0.060 0.000 1.054 111 F HN -0.140 nan 8.300 nan 0.000 0.565 112 L N -0.484 120.882 121.223 0.239 0.000 2.042 112 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 112 L C 2.467 179.410 176.870 0.122 0.000 1.076 112 L CA 0.980 55.935 54.840 0.190 0.000 0.749 112 L CB -0.471 41.717 42.059 0.216 0.000 0.893 112 L HN 0.238 nan 8.230 nan 0.000 0.432 113 L N -0.006 121.275 121.223 0.096 0.000 2.056 113 L HA -0.192 4.146 4.340 -0.002 0.000 0.207 113 L C 2.520 179.438 176.870 0.080 0.000 1.078 113 L CA 1.754 56.630 54.840 0.059 0.000 0.749 113 L CB -0.634 41.446 42.059 0.035 0.000 0.901 113 L HN 0.113 nan 8.230 nan 0.000 0.433 114 K N -1.322 119.144 120.400 0.110 0.000 2.063 114 K HA -0.180 4.139 4.320 -0.002 0.000 0.208 114 K C 1.819 178.482 176.600 0.104 0.000 1.048 114 K CA 1.977 58.336 56.287 0.121 0.000 0.928 114 K CB -0.138 32.475 32.500 0.189 0.000 0.713 114 K HN 0.430 nan 8.250 nan 0.000 0.442 115 T N -0.065 114.560 114.554 0.118 0.000 2.708 115 T HA -0.149 4.200 4.350 -0.002 0.000 0.266 115 T C 1.935 176.671 174.700 0.060 0.000 1.037 115 T CA 1.629 63.777 62.100 0.080 0.000 1.146 115 T CB -0.376 68.544 68.868 0.087 0.000 0.865 115 T HN 0.285 nan 8.240 nan 0.000 0.435 116 S N 0.961 116.699 115.700 0.064 0.000 2.370 116 S HA -0.039 4.429 4.470 -0.002 0.000 0.226 116 S C 2.030 176.661 174.600 0.051 0.000 1.033 116 S CA 0.944 59.174 58.200 0.050 0.000 1.011 116 S CB -0.602 62.625 63.200 0.045 0.000 0.852 116 S HN 0.441 nan 8.310 nan 0.000 0.457 117 L N 0.783 122.040 121.223 0.057 0.000 2.261 117 L HA -0.029 4.309 4.340 -0.002 0.000 0.216 117 L C 2.580 179.482 176.870 0.052 0.000 1.114 117 L CA 0.995 55.872 54.840 0.061 0.000 0.777 117 L CB -0.745 41.352 42.059 0.064 0.000 0.910 117 L HN 0.495 nan 8.230 nan 0.000 0.440 118 G N -1.063 107.763 108.800 0.044 0.000 2.650 118 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.214 118 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.214 118 G C 1.511 176.426 174.900 0.025 0.000 1.136 118 G CA 0.949 46.068 45.100 0.031 0.000 0.789 118 G HN 0.447 nan 8.290 nan 0.000 0.536 119 T N -1.832 112.738 114.554 0.027 0.000 3.069 119 T HA 0.318 4.666 4.350 -0.002 0.000 0.252 119 T C 0.796 175.505 174.700 0.015 0.000 1.053 119 T CA -0.528 61.583 62.100 0.018 0.000 0.964 119 T CB 0.082 68.959 68.868 0.015 0.000 1.005 119 T HN 0.004 nan 8.240 nan 0.000 0.532 120 L N 2.446 123.687 121.223 0.029 0.000 2.477 120 L HA 0.265 4.603 4.340 -0.002 0.000 0.272 120 L C 1.018 177.890 176.870 0.003 0.000 1.157 120 L CA -0.458 54.395 54.840 0.022 0.000 0.889 120 L CB 0.245 42.355 42.059 0.084 0.000 1.158 120 L HN 0.320 nan 8.230 nan 0.000 0.473 121 Y N 4.861 124.997 120.300 -0.273 0.000 2.220 121 Y HA -0.060 4.488 4.550 -0.003 0.000 0.291 121 Y C 0.175 175.939 175.900 -0.226 0.000 1.129 121 Y CA 0.224 58.141 58.100 -0.304 0.000 1.161 121 Y CB 0.084 38.264 38.460 -0.465 0.000 0.997 121 Y HN 0.513 nan 8.280 nan 0.000 0.522 122 Y N 2.528 122.743 120.300 -0.142 0.000 2.497 122 Y HA 0.166 4.714 4.550 -0.003 0.000 0.334 122 Y C -0.024 175.648 175.900 -0.378 0.000 1.199 122 Y CA -0.821 57.053 58.100 -0.376 0.000 1.425 122 Y CB 0.227 38.517 38.460 -0.283 0.000 1.291 122 Y HN -0.103 nan 8.280 nan 0.000 0.562 123 K N 3.721 123.909 120.400 -0.352 0.000 2.274 123 K HA 0.355 4.673 4.320 -0.002 0.000 0.262 123 K C -1.391 174.953 176.600 -0.427 0.000 0.961 123 K CA -0.687 55.434 56.287 -0.277 0.000 0.833 123 K CB 1.419 33.801 32.500 -0.196 0.000 1.102 123 K HN 0.589 nan 8.250 nan 0.000 0.436 124 Y N 0.499 120.792 120.300 -0.011 0.000 2.528 124 Y HA 0.170 4.718 4.550 -0.002 0.000 0.335 124 Y C 1.443 177.314 175.900 -0.048 0.000 1.093 124 Y CA -0.600 57.495 58.100 -0.009 0.000 1.134 124 Y CB 1.269 39.745 38.460 0.025 0.000 1.253 124 Y HN 0.532 nan 8.280 nan 0.000 0.478 125 D N 0.375 120.842 120.400 0.112 0.000 2.120 125 D HA -0.092 4.546 4.640 -0.002 0.000 0.202 125 D C -0.556 175.553 176.300 -0.320 0.000 0.972 125 D CA 1.770 55.705 54.000 -0.108 0.000 0.837 125 D CB 0.143 40.927 40.800 -0.026 0.000 0.989 125 D HN 0.394 nan 8.370 nan 0.000 0.469 126 Y N -0.730 119.655 120.300 0.142 0.000 2.512 126 Y HA 0.507 5.055 4.550 -0.002 0.000 0.348 126 Y C -0.158 175.776 175.900 0.056 0.000 0.990 126 Y CA -0.857 57.312 58.100 0.114 0.000 1.033 126 Y CB 2.226 40.743 38.460 0.095 0.000 1.259 126 Y HN -0.312 nan 8.280 nan 0.000 0.461 127 I N 3.114 123.803 120.570 0.199 0.000 2.447 127 I HA 0.451 4.619 4.170 -0.002 0.000 0.287 127 I C -1.268 174.904 176.117 0.092 0.000 1.023 127 I CA -0.952 60.384 61.300 0.060 0.000 1.083 127 I CB 1.676 39.701 38.000 0.041 0.000 1.245 127 I HN 0.241 nan 8.210 nan 0.000 0.434 128 V N 7.428 127.360 119.914 0.030 0.000 2.384 128 V HA 0.477 4.595 4.120 -0.002 0.000 0.287 128 V C -0.055 176.047 176.094 0.013 0.000 1.020 128 V CA -0.433 61.882 62.300 0.025 0.000 0.850 128 V CB 1.768 33.582 31.823 -0.016 0.000 0.987 128 V HN 0.475 nan 8.190 nan 0.000 0.436 129 I N 3.786 124.377 120.570 0.035 0.000 2.362 129 I HA 0.408 4.577 4.170 -0.002 0.000 0.289 129 I C -0.518 175.621 176.117 0.036 0.000 0.994 129 I CA -0.348 60.973 61.300 0.035 0.000 1.158 129 I CB 1.732 39.764 38.000 0.054 0.000 1.315 129 I HN 0.510 nan 8.210 nan 0.000 0.451 130 D N 5.018 125.434 120.400 0.026 0.000 2.177 130 D HA 0.467 5.106 4.640 -0.002 0.000 0.247 130 D C -0.351 175.969 176.300 0.033 0.000 1.063 130 D CA 0.032 54.046 54.000 0.023 0.000 0.867 130 D CB 1.382 42.188 40.800 0.011 0.000 1.168 130 D HN 0.617 nan 8.370 nan 0.000 0.445 131 T N 0.206 114.784 114.554 0.039 0.000 2.907 131 T HA 0.609 4.957 4.350 -0.002 0.000 0.290 131 T C -0.174 174.546 174.700 0.034 0.000 1.066 131 T CA -1.158 60.972 62.100 0.050 0.000 1.012 131 T CB 0.781 69.700 68.868 0.085 0.000 1.184 131 T HN 0.424 nan 8.240 nan 0.000 0.522 132 N N 0.272 118.992 118.700 0.034 0.000 2.515 132 N HA 0.464 5.202 4.740 -0.002 0.000 0.279 132 N C -2.743 172.781 175.510 0.023 0.000 1.164 132 N CA -2.052 51.009 53.050 0.019 0.000 0.982 132 N CB -0.059 38.432 38.487 0.006 0.000 1.170 132 N HN 0.355 nan 8.380 nan 0.000 0.474 133 P HA 0.167 nan 4.420 nan 0.000 0.241 133 P C -1.083 176.217 177.300 -0.000 0.000 1.760 133 P CA 0.059 63.160 63.100 0.002 0.000 1.081 133 P CB -0.067 31.629 31.700 -0.006 0.000 1.975 134 S N 1.535 117.233 115.700 -0.002 0.000 2.537 134 S HA 0.348 4.816 4.470 -0.002 0.000 0.270 134 S C -0.651 173.889 174.600 -0.099 0.000 1.142 134 S CA -0.522 57.657 58.200 -0.034 0.000 0.870 134 S CB 1.048 64.240 63.200 -0.012 0.000 1.112 134 S HN 0.014 nan 8.310 nan 0.000 0.466 135 L N 4.294 125.386 121.223 -0.219 0.000 2.480 135 L HA 0.321 4.660 4.340 -0.002 0.000 0.243 135 L C 0.184 176.857 176.870 -0.328 0.000 1.315 135 L CA 0.134 54.617 54.840 -0.595 0.000 1.231 135 L CB -1.580 40.000 42.059 -0.798 0.000 1.444 135 L HN 0.680 nan 8.230 nan 0.000 0.409 136 D N -1.400 118.935 120.400 -0.108 0.000 2.650 136 D HA 0.114 4.752 4.640 -0.002 0.000 0.255 136 D C 0.996 177.381 176.300 0.141 0.000 1.135 136 D CA -0.710 53.315 54.000 0.042 0.000 1.099 136 D CB 0.965 41.792 40.800 0.045 0.000 1.273 136 D HN -0.168 nan 8.370 nan 0.000 0.628 137 V N -0.240 119.751 119.914 0.127 0.000 2.667 137 V HA -0.155 3.963 4.120 -0.002 0.000 0.252 137 V C 1.826 178.079 176.094 0.264 0.000 1.065 137 V CA 2.486 64.871 62.300 0.143 0.000 1.083 137 V CB -0.791 31.034 31.823 0.003 0.000 0.692 137 V HN 0.731 nan 8.190 nan 0.000 0.468 138 T N 0.990 115.729 114.554 0.309 0.000 2.708 138 T HA -0.194 4.154 4.350 -0.002 0.000 0.266 138 T C 1.815 176.626 174.700 0.183 0.000 1.037 138 T CA 1.909 64.187 62.100 0.296 0.000 1.146 138 T CB -0.446 68.564 68.868 0.236 0.000 0.865 138 T HN 0.406 nan 8.240 nan 0.000 0.435 139 L N 1.365 122.684 121.223 0.161 0.000 2.079 139 L HA -0.065 4.274 4.340 -0.002 0.000 0.210 139 L C 2.107 179.092 176.870 0.191 0.000 1.081 139 L CA 1.759 56.699 54.840 0.166 0.000 0.752 139 L CB -0.587 41.558 42.059 0.143 0.000 0.896 139 L HN 0.114 nan 8.230 nan 0.000 0.433 140 K N -0.664 119.857 120.400 0.201 0.000 2.057 140 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 140 K C 1.974 178.596 176.600 0.038 0.000 1.050 140 K CA 1.317 57.679 56.287 0.124 0.000 0.935 140 K CB -0.310 32.241 32.500 0.086 0.000 0.715 140 K HN 0.500 nan 8.250 nan 0.000 0.439 141 N N 0.986 119.734 118.700 0.079 0.000 2.069 141 N HA -0.185 4.553 4.740 -0.002 0.000 0.191 141 N C 1.894 177.433 175.510 0.049 0.000 1.031 141 N CA 1.415 54.496 53.050 0.053 0.000 0.852 141 N CB -0.107 38.444 38.487 0.106 0.000 1.018 141 N HN 0.174 nan 8.380 nan 0.000 0.423 142 A N 1.773 124.639 122.820 0.076 0.000 1.858 142 A HA -0.081 4.238 4.320 -0.002 0.000 0.216 142 A C 2.369 180.003 177.584 0.083 0.000 1.190 142 A CA 0.975 53.060 52.037 0.080 0.000 0.617 142 A CB -0.821 18.238 19.000 0.098 0.000 0.827 142 A HN 0.186 nan 8.150 nan 0.000 0.443 143 L N -0.865 120.413 121.223 0.092 0.000 2.083 143 L HA -0.144 4.195 4.340 -0.002 0.000 0.209 143 L C 2.351 179.249 176.870 0.046 0.000 1.083 143 L CA 0.936 55.827 54.840 0.085 0.000 0.752 143 L CB -0.405 41.707 42.059 0.087 0.000 0.899 143 L HN 0.361 nan 8.230 nan 0.000 0.433 144 L N -1.656 119.574 121.223 0.012 0.000 2.492 144 L HA -0.115 4.223 4.340 -0.002 0.000 0.223 144 L C 2.227 179.127 176.870 0.051 0.000 1.132 144 L CA 0.132 54.974 54.840 0.004 0.000 0.850 144 L CB -0.162 41.827 42.059 -0.117 0.000 0.966 144 L HN 0.361 nan 8.230 nan 0.000 0.454 145 C N -1.211 118.120 119.300 0.052 0.000 2.514 145 C HA 0.074 4.532 4.460 -0.002 0.000 0.271 145 C C 1.527 176.545 174.990 0.046 0.000 1.399 145 C CA -0.161 58.892 59.018 0.058 0.000 1.765 145 C CB -0.448 27.328 27.740 0.061 0.000 1.893 145 C HN 0.274 nan 8.230 nan 0.000 0.531 146 S N 1.018 116.746 115.700 0.046 0.000 2.578 146 S HA 0.197 4.665 4.470 -0.002 0.000 0.283 146 S C 0.425 175.007 174.600 -0.030 0.000 1.195 146 S CA -0.389 57.838 58.200 0.045 0.000 1.050 146 S CB 0.929 64.188 63.200 0.098 0.000 1.012 146 S HN 0.433 nan 8.310 nan 0.000 0.511 147 D N 0.134 120.453 120.400 -0.136 0.000 2.277 147 D HA 0.096 4.734 4.640 -0.002 0.000 0.209 147 D C -0.530 175.375 176.300 -0.659 0.000 0.970 147 D CA 1.188 54.890 54.000 -0.496 0.000 0.874 147 D CB 0.323 40.631 40.800 -0.820 0.000 0.982 147 D HN 0.481 nan 8.370 nan 0.000 0.504 148 Y N -0.263 120.207 120.300 0.283 0.000 2.553 148 Y HA 0.455 5.003 4.550 -0.003 0.000 0.347 148 Y C -0.298 175.810 175.900 0.348 0.000 1.019 148 Y CA -1.192 57.153 58.100 0.409 0.000 1.032 148 Y CB 1.950 40.741 38.460 0.551 0.000 1.284 148 Y HN -0.414 nan 8.280 nan 0.000 0.466 149 V N 3.748 124.007 119.914 0.575 0.000 2.540 149 V HA 0.511 4.630 4.120 -0.002 0.000 0.302 149 V C -0.524 175.846 176.094 0.460 0.000 1.035 149 V CA -0.851 61.708 62.300 0.433 0.000 0.873 149 V CB 1.807 33.863 31.823 0.389 0.000 0.992 149 V HN 0.597 nan 8.190 nan 0.000 0.428 150 I N 5.495 126.225 120.570 0.267 0.000 2.362 150 I HA 0.504 4.672 4.170 -0.002 0.000 0.289 150 I C -0.666 175.507 176.117 0.094 0.000 0.994 150 I CA -0.378 61.023 61.300 0.168 0.000 1.158 150 I CB 1.704 39.678 38.000 -0.043 0.000 1.315 150 I HN 0.465 nan 8.210 nan 0.000 0.451 151 I N 8.236 128.849 120.570 0.071 0.000 2.328 151 I HA 0.342 4.510 4.170 -0.002 0.000 0.287 151 I C -2.360 173.735 176.117 -0.038 0.000 1.012 151 I CA -1.995 59.268 61.300 -0.062 0.000 1.195 151 I CB 1.056 38.948 38.000 -0.180 0.000 1.350 151 I HN 0.249 nan 8.210 nan 0.000 0.464 152 P HA 0.331 nan 4.420 nan 0.000 0.286 152 P C -0.934 176.352 177.300 -0.024 0.000 1.269 152 P CA -0.343 62.746 63.100 -0.018 0.000 0.787 152 P CB 1.127 32.826 31.700 -0.002 0.000 0.920 153 M N 0.880 120.487 119.600 0.013 0.000 2.618 153 M HA 0.751 5.229 4.480 -0.002 0.000 0.281 153 M C -0.866 175.468 176.300 0.056 0.000 1.267 153 M CA -0.718 54.594 55.300 0.019 0.000 0.845 153 M CB 2.387 34.995 32.600 0.014 0.000 1.732 153 M HN 0.249 nan 8.290 nan 0.000 0.461 154 T N -1.433 113.143 114.554 0.037 0.000 2.916 154 T HA 0.813 5.162 4.350 -0.002 0.000 0.292 154 T C -0.293 174.375 174.700 -0.053 0.000 1.064 154 T CA -0.599 61.520 62.100 0.031 0.000 1.011 154 T CB 1.789 70.676 68.868 0.032 0.000 1.152 154 T HN 0.938 nan 8.240 nan 0.000 0.510 155 A N 2.009 124.690 122.820 -0.231 0.000 2.915 155 A HA 0.489 4.807 4.320 -0.002 0.000 0.292 155 A C 0.361 177.775 177.584 -0.284 0.000 1.632 155 A CA -0.484 51.334 52.037 -0.365 0.000 1.337 155 A CB -0.712 17.764 19.000 -0.873 0.000 1.111 155 A HN 0.738 nan 8.150 nan 0.000 0.569 156 E N 0.751 120.865 120.200 -0.143 0.000 2.339 156 E HA 0.338 4.687 4.350 -0.002 0.000 0.262 156 E C -0.756 175.762 176.600 -0.137 0.000 0.934 156 E CA -1.313 55.023 56.400 -0.108 0.000 0.802 156 E CB 1.293 30.971 29.700 -0.038 0.000 1.275 156 E HN 0.334 nan 8.360 nan 0.000 0.427 157 K N 0.098 120.376 120.400 -0.203 0.000 2.448 157 K HA -0.086 4.232 4.320 -0.002 0.000 0.278 157 K C -0.708 175.700 176.600 -0.320 0.000 1.009 157 K CA 0.731 56.737 56.287 -0.468 0.000 0.995 157 K CB -0.112 31.988 32.500 -0.666 0.000 0.917 157 K HN 0.692 nan 8.250 nan 0.000 0.481 158 W N 0.611 121.904 121.300 -0.012 0.000 2.279 158 W HA -0.326 4.332 4.660 -0.003 0.000 0.275 158 W C 1.229 177.746 176.519 -0.003 0.000 1.083 158 W CA 0.254 57.596 57.345 -0.006 0.000 0.504 158 W CB -2.126 27.331 29.460 -0.006 0.000 2.112 158 W HN 0.645 nan 8.180 nan 0.000 1.261 159 A N 0.004 122.893 122.820 0.116 0.000 1.892 159 A HA -0.127 4.191 4.320 -0.002 0.000 0.218 159 A C 1.760 179.402 177.584 0.097 0.000 1.188 159 A CA 2.623 54.708 52.037 0.081 0.000 0.631 159 A CB -0.803 18.211 19.000 0.022 0.000 0.822 159 A HN 0.357 nan 8.150 nan 0.000 0.447 160 V N -0.268 119.702 119.914 0.093 0.000 2.358 160 V HA -0.223 3.895 4.120 -0.002 0.000 0.246 160 V C 2.479 178.646 176.094 0.122 0.000 1.047 160 V CA 2.351 64.707 62.300 0.092 0.000 1.035 160 V CB -0.881 30.982 31.823 0.067 0.000 0.658 160 V HN 0.591 nan 8.190 nan 0.000 0.452 161 E N 0.368 120.667 120.200 0.166 0.000 2.085 161 E HA -0.161 4.187 4.350 -0.002 0.000 0.194 161 E C 2.431 179.107 176.600 0.126 0.000 0.994 161 E CA 1.647 58.139 56.400 0.153 0.000 0.801 161 E CB -0.381 29.444 29.700 0.208 0.000 0.743 161 E HN 0.484 nan 8.360 nan 0.000 0.453 162 S N 0.294 116.078 115.700 0.140 0.000 2.368 162 S HA -0.106 4.362 4.470 -0.002 0.000 0.224 162 S C 1.786 176.476 174.600 0.149 0.000 1.029 162 S CA 0.666 58.937 58.200 0.119 0.000 0.988 162 S CB -0.262 63.000 63.200 0.102 0.000 0.838 162 S HN 0.147 nan 8.310 nan 0.000 0.462 163 L N 2.440 123.746 121.223 0.138 0.000 2.042 163 L HA -0.158 4.180 4.340 -0.002 0.000 0.210 163 L C 1.513 178.522 176.870 0.232 0.000 1.076 163 L CA 1.908 56.853 54.840 0.175 0.000 0.749 163 L CB -0.790 41.346 42.059 0.128 0.000 0.893 163 L HN 0.118 nan 8.230 nan 0.000 0.432 164 D N -0.865 119.640 120.400 0.175 0.000 2.144 164 D HA -0.182 4.456 4.640 -0.002 0.000 0.199 164 D C 2.162 178.588 176.300 0.211 0.000 0.984 164 D CA 1.311 55.416 54.000 0.174 0.000 0.834 164 D CB -0.202 40.672 40.800 0.122 0.000 0.955 164 D HN 0.314 nan 8.370 nan 0.000 0.465 165 L N -0.185 121.149 121.223 0.185 0.000 2.056 165 L HA -0.067 4.271 4.340 -0.002 0.000 0.207 165 L C 2.048 179.100 176.870 0.303 0.000 1.078 165 L CA 1.275 56.224 54.840 0.182 0.000 0.749 165 L CB -0.588 41.531 42.059 0.100 0.000 0.901 165 L HN -0.044 nan 8.230 nan 0.000 0.433 166 F N 0.332 120.373 119.950 0.151 0.000 2.113 166 F HA -0.209 4.317 4.527 -0.002 0.000 0.297 166 F C 2.149 178.094 175.800 0.242 0.000 1.103 166 F CA 2.023 60.125 58.000 0.170 0.000 1.248 166 F CB -0.481 38.581 39.000 0.103 0.000 0.999 166 F HN 0.220 nan 8.300 nan 0.000 0.475 167 N N -0.320 118.547 118.700 0.278 0.000 2.036 167 N HA -0.293 4.446 4.740 -0.002 0.000 0.195 167 N C 1.881 177.457 175.510 0.110 0.000 1.037 167 N CA 1.967 55.106 53.050 0.148 0.000 0.855 167 N CB -0.587 38.008 38.487 0.181 0.000 1.033 167 N HN 0.364 nan 8.380 nan 0.000 0.423 168 F N 0.354 120.333 119.950 0.049 0.000 2.161 168 F HA -0.211 4.315 4.527 -0.002 0.000 0.300 168 F C 1.966 177.777 175.800 0.019 0.000 1.089 168 F CA 1.238 59.256 58.000 0.031 0.000 1.282 168 F CB -0.241 38.793 39.000 0.057 0.000 1.010 168 F HN 0.042 nan 8.300 nan 0.000 0.485 169 F N 0.002 120.030 119.950 0.130 0.000 2.084 169 F HA -0.156 4.370 4.527 -0.002 0.000 0.296 169 F C 2.094 177.786 175.800 -0.179 0.000 1.111 169 F CA 1.892 59.886 58.000 -0.010 0.000 1.224 169 F CB -0.724 38.260 39.000 -0.026 0.000 0.991 169 F HN -0.197 nan 8.300 nan 0.000 0.471 170 V N 0.670 120.506 119.914 -0.130 0.000 2.307 170 V HA -0.272 3.847 4.120 -0.002 0.000 0.245 170 V C 2.428 178.393 176.094 -0.215 0.000 1.045 170 V CA 2.213 64.372 62.300 -0.234 0.000 1.024 170 V CB -0.753 30.863 31.823 -0.345 0.000 0.651 170 V HN 0.228 nan 8.190 nan 0.000 0.449 171 R N 0.324 120.710 120.500 -0.190 0.000 2.105 171 R HA -0.215 4.123 4.340 -0.002 0.000 0.239 171 R C 2.385 178.539 176.300 -0.243 0.000 1.135 171 R CA 1.927 57.915 56.100 -0.188 0.000 0.967 171 R CB -0.404 29.792 30.300 -0.174 0.000 0.861 171 R HN 0.549 nan 8.270 nan 0.000 0.442 172 K N 0.900 121.094 120.400 -0.343 0.000 2.097 172 K HA -0.135 4.184 4.320 -0.002 0.000 0.206 172 K C 1.485 177.920 176.600 -0.276 0.000 1.049 172 K CA 1.381 57.453 56.287 -0.357 0.000 0.933 172 K CB 0.053 32.271 32.500 -0.471 0.000 0.717 172 K HN 0.126 nan 8.250 nan 0.000 0.442 173 L N -1.103 119.930 121.223 -0.316 0.000 2.477 173 L HA 0.308 4.647 4.340 -0.002 0.000 0.220 173 L C -0.157 176.654 176.870 -0.099 0.000 1.106 173 L CA 0.344 55.054 54.840 -0.217 0.000 0.851 173 L CB -0.694 41.193 42.059 -0.287 0.000 0.994 173 L HN 0.096 nan 8.230 nan 0.000 0.462 174 N N 0.609 119.259 118.700 -0.083 0.000 2.747 174 N HA 0.159 4.898 4.740 -0.002 0.000 0.262 174 N C 0.188 175.703 175.510 0.010 0.000 1.261 174 N CA -0.292 52.774 53.050 0.027 0.000 0.809 174 N CB 1.008 39.536 38.487 0.069 0.000 1.450 174 N HN 0.257 nan 8.380 nan 0.000 0.560 175 L N 0.006 121.207 121.223 -0.036 0.000 2.551 175 L HA 0.321 4.659 4.340 -0.002 0.000 0.228 175 L C 0.292 177.035 176.870 -0.212 0.000 1.153 175 L CA 0.809 55.548 54.840 -0.168 0.000 0.851 175 L CB -0.390 41.505 42.059 -0.273 0.000 0.959 175 L HN 0.193 nan 8.230 nan 0.000 0.451 176 F N 0.558 120.489 119.950 -0.031 0.000 2.743 176 F HA 0.225 4.751 4.527 -0.002 0.000 0.297 176 F C 1.215 177.014 175.800 -0.002 0.000 1.131 176 F CA -0.099 57.893 58.000 -0.015 0.000 1.426 176 F CB 0.174 39.166 39.000 -0.013 0.000 1.116 176 F HN -0.000 nan 8.300 nan 0.000 0.583 177 L N 3.326 124.639 121.223 0.151 0.000 2.369 177 L HA 0.235 4.574 4.340 -0.002 0.000 0.279 177 L C -2.204 174.736 176.870 0.117 0.000 1.108 177 L CA -1.937 52.978 54.840 0.127 0.000 0.852 177 L CB 0.576 42.695 42.059 0.101 0.000 1.169 177 L HN -0.209 nan 8.230 nan 0.000 0.452 178 P HA 0.222 nan 4.420 nan 0.000 0.276 178 P C -0.849 176.493 177.300 0.070 0.000 1.230 178 P CA 0.056 63.188 63.100 0.055 0.000 0.776 178 P CB 0.720 32.498 31.700 0.130 0.000 0.888 179 I N 3.667 124.179 120.570 -0.097 0.000 2.355 179 I HA 0.350 4.519 4.170 -0.002 0.000 0.288 179 I C -0.193 175.850 176.117 -0.123 0.000 0.999 179 I CA -0.559 60.785 61.300 0.073 0.000 1.163 179 I CB 0.563 38.658 38.000 0.158 0.000 1.316 179 I HN 0.179 nan 8.210 nan 0.000 0.454 180 F N 6.081 126.162 119.950 0.218 0.000 2.470 180 F HA 0.637 5.162 4.527 -0.003 0.000 0.329 180 F C -0.097 175.766 175.800 0.104 0.000 1.072 180 F CA -0.812 57.289 58.000 0.167 0.000 0.989 180 F CB 1.300 40.419 39.000 0.199 0.000 1.193 180 F HN 0.102 nan 8.300 nan 0.000 0.481 181 L N 3.701 125.071 121.223 0.244 0.000 2.362 181 L HA 0.634 4.972 4.340 -0.002 0.000 0.275 181 L C -0.807 176.057 176.870 -0.011 0.000 0.998 181 L CA -0.629 54.299 54.840 0.148 0.000 0.820 181 L CB 1.963 44.163 42.059 0.236 0.000 1.270 181 L HN 0.502 nan 8.230 nan 0.000 0.415 182 I N 3.206 123.763 120.570 -0.023 0.000 2.569 182 I HA 0.461 4.629 4.170 -0.002 0.000 0.296 182 I C -0.482 175.647 176.117 0.020 0.000 1.028 182 I CA -0.629 60.606 61.300 -0.109 0.000 1.082 182 I CB 2.755 40.691 38.000 -0.106 0.000 1.264 182 I HN 0.433 nan 8.210 nan 0.000 0.429 183 I N 4.410 125.015 120.570 0.059 0.000 2.321 183 I HA 0.287 4.456 4.170 -0.002 0.000 0.291 183 I C 0.425 176.593 176.117 0.085 0.000 0.998 183 I CA -0.184 61.201 61.300 0.142 0.000 1.227 183 I CB 1.620 39.769 38.000 0.248 0.000 1.368 183 I HN 0.667 nan 8.210 nan 0.000 0.466 184 T N 2.016 116.634 114.554 0.107 0.000 2.919 184 T HA 0.489 4.838 4.350 -0.002 0.000 0.282 184 T C 0.539 175.345 174.700 0.176 0.000 1.020 184 T CA -0.827 61.326 62.100 0.088 0.000 0.994 184 T CB 1.354 70.252 68.868 0.049 0.000 1.180 184 T HN 0.648 nan 8.240 nan 0.000 0.566 185 R N -0.818 119.762 120.500 0.132 0.000 3.516 185 R HA -0.160 4.179 4.340 -0.002 0.000 0.271 185 R C -0.807 175.628 176.300 0.226 0.000 1.098 185 R CA 0.104 56.287 56.100 0.137 0.000 0.732 185 R CB -2.243 28.129 30.300 0.119 0.000 1.152 185 R HN 0.629 nan 8.270 nan 0.000 0.455 186 F N 1.529 121.519 119.950 0.067 0.000 2.471 186 F HA 0.242 4.768 4.527 -0.001 0.000 0.353 186 F C 0.646 176.346 175.800 -0.166 0.000 1.113 186 F CA 0.410 58.460 58.000 0.084 0.000 1.262 186 F CB 0.615 39.650 39.000 0.059 0.000 1.146 186 F HN -0.159 nan 8.300 nan 0.000 0.578 187 K N 3.549 123.239 120.400 -1.183 0.000 2.502 187 K HA 0.372 4.691 4.320 -0.002 0.000 0.257 187 K C -0.916 175.094 176.600 -0.983 0.000 0.938 187 K CA -1.007 54.715 56.287 -0.942 0.000 0.819 187 K CB 1.611 33.556 32.500 -0.926 0.000 1.333 187 K HN 0.502 nan 8.250 nan 0.000 0.434 188 K N 1.953 122.045 120.400 -0.514 0.000 2.228 188 K HA 0.170 4.489 4.320 -0.002 0.000 0.284 188 K C -0.083 176.351 176.600 -0.278 0.000 1.088 188 K CA -0.057 56.026 56.287 -0.339 0.000 0.941 188 K CB -0.912 31.484 32.500 -0.174 0.000 1.158 188 K HN 0.810 nan 8.250 nan 0.000 0.438 189 N N -1.535 117.009 118.700 -0.260 0.000 3.116 189 N HA 0.466 5.205 4.740 -0.002 0.000 0.244 189 N C 0.994 176.471 175.510 -0.055 0.000 1.485 189 N CA -0.043 52.925 53.050 -0.136 0.000 0.884 189 N CB 0.734 39.139 38.487 -0.137 0.000 1.415 189 N HN 0.248 nan 8.380 nan 0.000 0.524 190 R N -0.604 119.882 120.500 -0.024 0.000 2.105 190 R HA -0.092 4.246 4.340 -0.002 0.000 0.239 190 R C 2.051 178.364 176.300 0.022 0.000 1.135 190 R CA 2.716 58.816 56.100 0.000 0.000 0.967 190 R CB -2.101 28.194 30.300 -0.009 0.000 0.861 190 R HN 0.897 nan 8.270 nan 0.000 0.442 191 T N -2.241 112.331 114.554 0.031 0.000 3.054 191 T HA -0.021 4.327 4.350 -0.002 0.000 0.259 191 T C 1.761 176.462 174.700 0.003 0.000 1.092 191 T CA 1.322 63.425 62.100 0.004 0.000 1.121 191 T CB -0.270 68.578 68.868 -0.035 0.000 0.912 191 T HN 0.667 nan 8.240 nan 0.000 0.489 192 H N 1.081 120.100 119.070 -0.085 0.000 2.403 192 H HA 0.279 4.833 4.556 -0.003 0.000 0.298 192 H C 2.748 178.155 175.328 0.132 0.000 1.059 192 H CA 1.814 57.820 56.048 -0.071 0.000 1.363 192 H CB -0.324 29.127 29.762 -0.519 0.000 1.410 192 H HN 0.521 nan 8.280 nan 0.000 0.528 193 K N 0.312 120.827 120.400 0.191 0.000 2.063 193 K HA -0.150 4.169 4.320 -0.002 0.000 0.208 193 K C 2.304 179.060 176.600 0.260 0.000 1.048 193 K CA 2.003 58.444 56.287 0.257 0.000 0.928 193 K CB -1.500 31.080 32.500 0.133 0.000 0.713 193 K HN 0.377 nan 8.250 nan 0.000 0.442 194 T N 0.803 115.442 114.554 0.142 0.000 2.777 194 T HA -0.066 4.282 4.350 -0.002 0.000 0.266 194 T C 1.936 176.677 174.700 0.068 0.000 1.040 194 T CA 1.243 63.390 62.100 0.079 0.000 1.141 194 T CB -0.232 68.651 68.868 0.025 0.000 0.868 194 T HN 0.303 nan 8.240 nan 0.000 0.444 195 L N 0.696 121.976 121.223 0.095 0.000 2.027 195 L HA 0.110 4.448 4.340 -0.002 0.000 0.206 195 L C 2.022 178.949 176.870 0.094 0.000 1.074 195 L CA 1.543 56.429 54.840 0.077 0.000 0.745 195 L CB -0.891 41.215 42.059 0.079 0.000 0.898 195 L HN 0.247 nan 8.230 nan 0.000 0.433 196 F N 0.509 120.506 119.950 0.079 0.000 2.095 196 F HA -0.231 4.295 4.527 -0.003 0.000 0.298 196 F C 2.357 178.079 175.800 -0.129 0.000 1.104 196 F CA 1.906 59.896 58.000 -0.016 0.000 1.232 196 F CB -0.264 38.828 39.000 0.154 0.000 0.987 196 F HN 0.159 nan 8.300 nan 0.000 0.475 197 E N 0.687 120.829 120.200 -0.097 0.000 2.085 197 E HA -0.217 4.131 4.350 -0.002 0.000 0.194 197 E C 2.428 178.861 176.600 -0.279 0.000 0.994 197 E CA 1.758 58.026 56.400 -0.220 0.000 0.801 197 E CB -0.604 29.081 29.700 -0.026 0.000 0.743 197 E HN 0.536 nan 8.360 nan 0.000 0.453 198 I N 0.133 120.590 120.570 -0.188 0.000 2.252 198 I HA -0.247 3.921 4.170 -0.002 0.000 0.245 198 I C 2.029 178.002 176.117 -0.240 0.000 1.102 198 I CA 0.620 61.824 61.300 -0.161 0.000 1.385 198 I CB -0.039 37.915 38.000 -0.077 0.000 1.064 198 I HN 0.069 nan 8.210 nan 0.000 0.414 199 L N 0.827 121.845 121.223 -0.342 0.000 2.209 199 L HA -0.092 4.247 4.340 -0.002 0.000 0.207 199 L C 2.386 178.781 176.870 -0.790 0.000 1.094 199 L CA 1.475 56.075 54.840 -0.399 0.000 0.790 199 L CB -0.899 41.015 42.059 -0.242 0.000 0.932 199 L HN 0.278 nan 8.230 nan 0.000 0.447 200 K N -0.604 119.084 120.400 -1.187 0.000 2.360 200 K HA -0.121 4.198 4.320 -0.002 0.000 0.201 200 K C 1.252 177.548 176.600 -0.506 0.000 1.046 200 K CA 1.691 57.217 56.287 -1.268 0.000 0.945 200 K CB -0.518 31.205 32.500 -1.294 0.000 0.750 200 K HN 0.410 nan 8.250 nan 0.000 0.464 201 T N -1.755 112.585 114.554 -0.356 0.000 3.086 201 T HA 0.184 4.533 4.350 -0.002 0.000 0.250 201 T C 0.239 174.889 174.700 -0.084 0.000 1.074 201 T CA -0.546 61.452 62.100 -0.170 0.000 0.988 201 T CB 0.103 68.880 68.868 -0.152 0.000 0.988 201 T HN 0.075 nan 8.240 nan 0.000 0.530 202 K N 1.912 122.271 120.400 -0.068 0.000 2.249 202 K HA 0.199 4.517 4.320 -0.002 0.000 0.280 202 K C 0.243 176.880 176.600 0.061 0.000 1.033 202 K CA -0.584 55.708 56.287 0.007 0.000 0.946 202 K CB 0.980 33.501 32.500 0.035 0.000 1.005 202 K HN -0.058 nan 8.250 nan 0.000 0.469 203 D N 2.056 122.479 120.400 0.038 0.000 2.157 203 D HA -0.197 4.442 4.640 -0.002 0.000 0.191 203 D C 0.960 177.313 176.300 0.088 0.000 1.004 203 D CA 1.689 55.716 54.000 0.045 0.000 0.854 203 D CB 0.182 40.987 40.800 0.009 0.000 0.936 203 D HN 0.426 nan 8.370 nan 0.000 0.446 204 R N -0.530 120.012 120.500 0.069 0.000 2.515 204 R HA 0.125 4.464 4.340 -0.002 0.000 0.294 204 R C 0.097 176.545 176.300 0.246 0.000 1.021 204 R CA -0.519 55.635 56.100 0.090 0.000 1.081 204 R CB -0.156 29.981 30.300 -0.272 0.000 1.263 204 R HN 0.091 nan 8.270 nan 0.000 0.557 205 F N 1.063 121.067 119.950 0.090 0.000 2.538 205 F HA 0.017 4.542 4.527 -0.003 0.000 0.371 205 F C 1.015 176.888 175.800 0.120 0.000 1.087 205 F CA 0.187 58.238 58.000 0.085 0.000 1.250 205 F CB 0.645 39.652 39.000 0.012 0.000 1.110 205 F HN -0.088 nan 8.300 nan 0.000 0.570 206 L N 4.676 125.534 121.223 -0.609 0.000 2.575 206 L HA 0.416 4.754 4.340 -0.002 0.000 0.228 206 L C 1.054 177.562 176.870 -0.603 0.000 1.075 206 L CA 0.494 55.096 54.840 -0.395 0.000 0.867 206 L CB -0.352 41.592 42.059 -0.191 0.000 1.097 206 L HN 0.939 nan 8.230 nan 0.000 0.485 207 G N 0.166 108.203 108.800 -1.271 0.000 2.331 207 G HA2 -0.000 3.958 3.960 -0.002 0.000 0.402 207 G HA3 -0.000 3.958 3.960 -0.002 0.000 0.402 207 G C -0.703 173.948 174.900 -0.415 0.000 1.275 207 G CA -0.283 44.440 45.100 -0.628 0.000 1.003 207 G HN 0.024 nan 8.290 nan 0.000 0.500 208 T N -1.692 112.719 114.554 -0.239 0.000 2.876 208 T HA 0.742 5.090 4.350 -0.002 0.000 0.289 208 T C -0.426 174.136 174.700 -0.230 0.000 1.014 208 T CA -0.875 61.068 62.100 -0.261 0.000 0.986 208 T CB 1.807 70.325 68.868 -0.583 0.000 1.021 208 T HN 0.925 nan 8.240 nan 0.000 0.458 209 I N 2.508 122.969 120.570 -0.182 0.000 2.404 209 I HA 0.371 4.539 4.170 -0.002 0.000 0.293 209 I C 0.586 176.703 176.117 0.001 0.000 0.992 209 I CA -0.668 60.520 61.300 -0.186 0.000 1.149 209 I CB 1.713 39.498 38.000 -0.359 0.000 1.315 209 I HN 0.753 nan 8.210 nan 0.000 0.446 210 S N 3.735 119.456 115.700 0.035 0.000 2.592 210 S HA 0.113 4.582 4.470 -0.002 0.000 0.271 210 S C 0.171 174.794 174.600 0.037 0.000 1.326 210 S CA -0.389 57.866 58.200 0.091 0.000 1.024 210 S CB 0.799 64.042 63.200 0.073 0.000 0.921 210 S HN 0.537 nan 8.310 nan 0.000 0.527 211 E N 1.445 121.657 120.200 0.020 0.000 2.265 211 E HA 0.423 4.772 4.350 -0.002 0.000 0.272 211 E C -0.011 176.557 176.600 -0.053 0.000 1.067 211 E CA 0.121 56.506 56.400 -0.026 0.000 0.900 211 E CB 0.066 29.744 29.700 -0.037 0.000 1.017 211 E HN 0.600 nan 8.360 nan 0.000 0.431 212 R N 2.269 122.702 120.500 -0.110 0.000 2.522 212 R HA 0.680 5.018 4.340 -0.002 0.000 0.283 212 R C -0.096 176.079 176.300 -0.209 0.000 1.074 212 R CA -0.146 55.867 56.100 -0.144 0.000 0.925 212 R CB 0.049 30.253 30.300 -0.159 0.000 1.205 212 R HN 0.712 nan 8.270 nan 0.000 0.436 229 K N 0.602 120.841 120.400 -0.268 0.000 2.149 229 K HA 0.560 4.878 4.320 -0.002 0.000 0.245 229 K C 1.263 177.680 176.600 -0.306 0.000 1.024 229 K CA 1.036 57.114 56.287 -0.348 0.000 0.899 229 K CB -1.261 30.816 32.500 -0.705 0.000 1.038 229 K HN 0.995 nan 8.250 nan 0.000 0.496 230 D N -0.764 119.532 120.400 -0.173 0.000 2.117 230 D HA -0.132 4.506 4.640 -0.002 0.000 0.197 230 D C 1.651 177.935 176.300 -0.028 0.000 0.987 230 D CA 2.129 56.094 54.000 -0.058 0.000 0.829 230 D CB -0.867 39.949 40.800 0.026 0.000 0.961 230 D HN 0.875 nan 8.370 nan 0.000 0.460 231 Y N -0.429 119.889 120.300 0.029 0.000 2.242 231 Y HA 0.024 4.573 4.550 -0.002 0.000 0.291 231 Y C 2.289 178.263 175.900 0.124 0.000 1.137 231 Y CA 0.431 58.559 58.100 0.046 0.000 1.181 231 Y CB -0.328 38.174 38.460 0.070 0.000 0.989 231 Y HN 0.134 nan 8.280 nan 0.000 0.527 232 I N 2.041 122.465 120.570 -0.244 0.000 2.163 232 I HA -0.297 3.871 4.170 -0.002 0.000 0.243 232 I C 2.721 178.854 176.117 0.027 0.000 1.085 232 I CA 2.105 63.374 61.300 -0.052 0.000 1.347 232 I CB -1.692 36.191 38.000 -0.194 0.000 1.044 232 I HN 0.514 nan 8.210 nan 0.000 0.408 233 K N 0.595 120.970 120.400 -0.041 0.000 2.211 233 K HA -0.158 4.161 4.320 -0.002 0.000 0.203 233 K C 1.937 178.531 176.600 -0.010 0.000 1.050 233 K CA 1.406 57.680 56.287 -0.021 0.000 0.945 233 K CB -0.898 31.580 32.500 -0.037 0.000 0.732 233 K HN 0.518 nan 8.250 nan 0.000 0.451 234 E N -1.032 119.160 120.200 -0.014 0.000 2.077 234 E HA -0.123 4.225 4.350 -0.002 0.000 0.193 234 E C 1.921 178.456 176.600 -0.107 0.000 0.989 234 E CA 1.297 57.652 56.400 -0.075 0.000 0.800 234 E CB -0.266 29.366 29.700 -0.113 0.000 0.746 234 E HN 0.761 nan 8.360 nan 0.000 0.452 235 Y N 1.257 121.544 120.300 -0.022 0.000 2.224 235 Y HA -0.188 4.360 4.550 -0.003 0.000 0.289 235 Y C 2.220 178.082 175.900 -0.064 0.000 1.146 235 Y CA 1.162 59.234 58.100 -0.047 0.000 1.182 235 Y CB 0.083 38.521 38.460 -0.036 0.000 0.983 235 Y HN 0.073 nan 8.280 nan 0.000 0.524 236 E N -0.067 120.187 120.200 0.090 0.000 2.077 236 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 236 E C 1.724 178.325 176.600 0.002 0.000 0.989 236 E CA 1.441 57.857 56.400 0.027 0.000 0.800 236 E CB -0.234 29.471 29.700 0.007 0.000 0.746 236 E HN 0.526 nan 8.360 nan 0.000 0.452 237 N N 0.313 119.006 118.700 -0.013 0.000 2.120 237 N HA -0.130 4.609 4.740 -0.002 0.000 0.188 237 N C 1.709 177.196 175.510 -0.038 0.000 1.024 237 N CA 0.849 53.882 53.050 -0.027 0.000 0.852 237 N CB 0.019 38.483 38.487 -0.038 0.000 1.003 237 N HN 0.058 nan 8.380 nan 0.000 0.424 238 I N 0.458 120.991 120.570 -0.061 0.000 2.163 238 I HA -0.199 3.970 4.170 -0.002 0.000 0.243 238 I C 2.138 178.235 176.117 -0.033 0.000 1.085 238 I CA 0.949 62.201 61.300 -0.080 0.000 1.347 238 I CB -1.136 36.795 38.000 -0.116 0.000 1.044 238 I HN 0.220 nan 8.210 nan 0.000 0.408 239 L N 1.018 122.231 121.223 -0.017 0.000 2.046 239 L HA -0.200 4.138 4.340 -0.002 0.000 0.208 239 L C 2.505 179.394 176.870 0.032 0.000 1.077 239 L CA 1.849 56.686 54.840 -0.006 0.000 0.747 239 L CB -0.789 41.248 42.059 -0.037 0.000 0.896 239 L HN 0.274 nan 8.230 nan 0.000 0.432 240 E N -0.414 119.789 120.200 0.005 0.000 2.058 240 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 240 E C 2.186 178.784 176.600 -0.004 0.000 0.997 240 E CA 2.029 58.428 56.400 -0.003 0.000 0.801 240 E CB -0.223 29.473 29.700 -0.006 0.000 0.746 240 E HN 0.635 nan 8.360 nan 0.000 0.450 241 I N 0.211 120.783 120.570 0.004 0.000 2.439 241 I HA -0.158 4.010 4.170 -0.002 0.000 0.251 241 I C 2.137 178.257 176.117 0.004 0.000 1.139 241 I CA 0.369 61.672 61.300 0.006 0.000 1.438 241 I CB -0.216 37.789 38.000 0.008 0.000 1.085 241 I HN 0.183 nan 8.210 nan 0.000 0.427 242 F N 1.802 121.646 119.950 -0.176 0.000 2.102 242 F HA -0.216 4.310 4.527 -0.002 0.000 0.298 242 F C 2.150 177.766 175.800 -0.307 0.000 1.105 242 F CA 1.758 59.557 58.000 -0.335 0.000 1.239 242 F CB -0.297 38.449 39.000 -0.424 0.000 0.991 242 F HN -0.125 nan 8.300 nan 0.000 0.474 243 L N 0.002 121.072 121.223 -0.254 0.000 2.093 243 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 243 L C 2.367 179.088 176.870 -0.247 0.000 1.085 243 L CA 1.464 56.116 54.840 -0.314 0.000 0.755 243 L CB -0.604 41.396 42.059 -0.097 0.000 0.904 243 L HN 0.083 nan 8.230 nan 0.000 0.435 244 K N 0.036 120.347 120.400 -0.149 0.000 2.211 244 K HA -0.141 4.178 4.320 -0.002 0.000 0.203 244 K C 1.869 178.409 176.600 -0.100 0.000 1.050 244 K CA 1.066 57.297 56.287 -0.093 0.000 0.945 244 K CB 0.095 32.571 32.500 -0.040 0.000 0.732 244 K HN 0.191 nan 8.250 nan 0.000 0.451 245 K N 0.327 120.636 120.400 -0.151 0.000 2.400 245 K HA 0.115 4.433 4.320 -0.002 0.000 0.194 245 K C 0.792 177.341 176.600 -0.086 0.000 1.033 245 K CA 0.158 56.414 56.287 -0.053 0.000 1.021 245 K CB 0.152 32.717 32.500 0.108 0.000 0.808 245 K HN 0.232 nan 8.250 nan 0.000 0.505 246 I N 0.000 120.386 120.570 -0.306 0.000 2.984 246 I HA 0.000 4.168 4.170 -0.002 0.000 0.288 246 I CA 0.000 61.146 61.300 -0.256 0.000 1.566 246 I CB 0.000 37.568 38.000 -0.720 0.000 1.214 246 I HN 0.000 nan 8.210 nan 0.000 0.494