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 3pue_1_B DATA FIRST_RESID 1 DATA SEQUENCE TIQGSIVAIV TPMLKDGGVD WKSLEKLVEW HIEQGTNSIV AVGTTGEAST DATA SEQUENCE LSMEEHTQVI KEIIRVANKR IPIIAGTGAN STREAIELTK AAKDLGADAA DATA SEQUENCE LLVTPYYNKP TQEGLYQHYK AIAEAVELPL ILYNVPGRTG VDLSNDTAVR DATA SEQUENCE LAEIPNIVGI KDATGDVPRG KALIDALNGK MAVYSGDDET AWELMLLGAD DATA SEQUENCE GNISVTANIA PKAMSEVCAV AIAKDEQQAK TLNNKIANLH NILFCESNPI DATA SEQUENCE PVKWALHEMG LIDTGIRLPL TPLAEQYREP LRNALKDAGI I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.749 174.700 0.082 0.000 1.109 1 T CA 0.000 62.136 62.100 0.060 0.000 1.349 1 T CB 0.000 68.891 68.868 0.038 0.000 0.612 2 I N 3.569 124.211 120.570 0.120 0.000 2.556 2 I HA 0.256 4.426 4.170 -0.000 0.000 0.284 2 I C 0.669 176.890 176.117 0.175 0.000 1.114 2 I CA 0.084 61.444 61.300 0.099 0.000 1.418 2 I CB 0.619 38.634 38.000 0.024 0.000 1.394 2 I HN 0.466 nan 8.210 nan 0.000 0.552 3 Q N 3.969 123.833 119.800 0.108 0.000 2.433 3 Q HA 0.728 5.068 4.340 -0.000 0.000 0.279 3 Q C 0.122 176.169 176.000 0.078 0.000 1.105 3 Q CA -0.660 55.218 55.803 0.126 0.000 0.815 3 Q CB 2.696 31.479 28.738 0.076 0.000 1.403 3 Q HN 0.905 nan 8.270 nan 0.000 0.435 4 G N 0.911 109.764 108.800 0.088 0.000 2.416 4 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.203 4 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.203 4 G C -0.890 174.033 174.900 0.038 0.000 1.227 4 G CA -0.330 44.801 45.100 0.051 0.000 1.041 4 G HN 0.530 nan 8.290 nan 0.000 0.546 5 S N -0.069 115.639 115.700 0.013 0.000 2.439 5 S HA 0.613 5.083 4.470 -0.000 0.000 0.282 5 S C 0.213 174.787 174.600 -0.044 0.000 1.170 5 S CA -0.464 57.735 58.200 -0.002 0.000 1.054 5 S CB -0.364 62.840 63.200 0.006 0.000 0.956 5 S HN 0.693 nan 8.310 nan 0.000 0.490 6 I N 5.663 126.187 120.570 -0.078 0.000 2.359 6 I HA 0.313 4.483 4.170 -0.000 0.000 0.284 6 I C 0.013 176.051 176.117 -0.133 0.000 1.018 6 I CA -0.683 60.536 61.300 -0.135 0.000 1.173 6 I CB 1.602 39.469 38.000 -0.221 0.000 1.326 6 I HN 0.321 nan 8.210 nan 0.000 0.462 7 V N 6.647 126.466 119.914 -0.157 0.000 2.508 7 V HA 0.441 4.561 4.120 -0.000 0.000 0.281 7 V C 0.871 176.863 176.094 -0.170 0.000 1.041 7 V CA -0.242 61.956 62.300 -0.170 0.000 1.016 7 V CB 1.259 32.883 31.823 -0.330 0.000 0.984 7 V HN 0.831 nan 8.190 nan 0.000 0.478 8 A N 7.861 130.614 122.820 -0.112 0.000 3.004 8 A HA 0.361 4.680 4.320 -0.000 0.000 0.286 8 A C 0.258 177.793 177.584 -0.081 0.000 1.632 8 A CA -0.263 51.715 52.037 -0.098 0.000 1.339 8 A CB -0.655 18.305 19.000 -0.066 0.000 1.136 8 A HN 0.959 nan 8.150 nan 0.000 0.577 9 I N 2.577 123.077 120.570 -0.117 0.000 2.815 9 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 9 I C 0.784 176.870 176.117 -0.053 0.000 1.209 9 I CA 0.136 61.381 61.300 -0.091 0.000 1.431 9 I CB 0.876 38.799 38.000 -0.128 0.000 1.351 9 I HN 0.528 nan 8.210 nan 0.000 0.585 10 V N 3.728 123.630 119.914 -0.021 0.000 3.133 10 V HA 0.351 4.471 4.120 -0.000 0.000 0.305 10 V C 0.208 176.265 176.094 -0.061 0.000 1.084 10 V CA -0.390 61.891 62.300 -0.032 0.000 1.089 10 V CB 1.119 32.934 31.823 -0.013 0.000 1.073 10 V HN 0.768 nan 8.190 nan 0.000 0.477 11 T N 4.225 118.727 114.554 -0.086 0.000 2.947 11 T HA 0.434 4.784 4.350 -0.000 0.000 0.337 11 T C -2.587 172.023 174.700 -0.150 0.000 1.139 11 T CA -0.831 61.184 62.100 -0.141 0.000 0.992 11 T CB 0.839 69.612 68.868 -0.158 0.000 1.043 11 T HN 0.720 nan 8.240 nan 0.000 0.498 12 P HA 0.174 nan 4.420 nan 0.000 0.264 12 P C -0.547 176.642 177.300 -0.185 0.000 1.183 12 P CA 0.229 63.242 63.100 -0.145 0.000 0.763 12 P CB 0.397 32.014 31.700 -0.137 0.000 0.807 13 M N 2.300 121.824 119.600 -0.127 0.000 2.518 13 M HA 0.362 4.842 4.480 -0.000 0.000 0.300 13 M C -0.354 175.903 176.300 -0.072 0.000 1.175 13 M CA -0.859 54.372 55.300 -0.115 0.000 0.890 13 M CB 1.885 34.434 32.600 -0.085 0.000 1.710 13 M HN 0.095 nan 8.290 nan 0.000 0.453 14 L N 2.097 123.286 121.223 -0.058 0.000 2.439 14 L HA 0.266 4.606 4.340 -0.000 0.000 0.261 14 L C 1.439 178.301 176.870 -0.013 0.000 1.153 14 L CA -0.678 54.147 54.840 -0.026 0.000 0.808 14 L CB 0.469 42.523 42.059 -0.009 0.000 1.126 14 L HN 0.737 nan 8.230 nan 0.000 0.460 15 K N 1.280 121.679 120.400 -0.001 0.000 2.097 15 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 15 K C 1.228 177.833 176.600 0.008 0.000 1.052 15 K CA 2.198 58.490 56.287 0.007 0.000 0.932 15 K CB -0.522 31.986 32.500 0.014 0.000 0.716 15 K HN 0.824 nan 8.250 nan 0.000 0.455 16 D N -0.756 119.649 120.400 0.009 0.000 2.363 16 D HA -0.050 4.590 4.640 -0.000 0.000 0.226 16 D C 1.118 177.423 176.300 0.009 0.000 1.020 16 D CA 1.127 55.134 54.000 0.011 0.000 0.892 16 D CB 0.118 40.928 40.800 0.016 0.000 0.900 16 D HN 0.398 nan 8.370 nan 0.000 0.531 17 G N -0.456 108.344 108.800 -0.000 0.000 2.213 17 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.236 17 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.236 17 G C 0.663 175.554 174.900 -0.015 0.000 0.991 17 G CA 0.054 45.149 45.100 -0.008 0.000 0.629 17 G HN 0.753 nan 8.290 nan 0.000 0.517 18 G N -0.162 108.637 108.800 -0.003 0.000 2.483 18 G HA2 0.550 4.509 3.960 -0.000 0.000 0.248 18 G HA3 0.550 4.509 3.960 -0.000 0.000 0.248 18 G C 0.473 175.325 174.900 -0.080 0.000 1.248 18 G CA 0.290 45.395 45.100 0.008 0.000 0.838 18 G HN 0.985 nan 8.290 nan 0.000 0.566 19 V N 2.196 122.011 119.914 -0.165 0.000 2.493 19 V HA -0.031 4.088 4.120 -0.000 0.000 0.292 19 V C 0.507 176.217 176.094 -0.640 0.000 1.016 19 V CA -0.061 61.914 62.300 -0.541 0.000 1.097 19 V CB 1.157 32.338 31.823 -1.070 0.000 0.947 19 V HN 0.737 nan 8.190 nan 0.000 0.479 20 D N 4.737 124.866 120.400 -0.452 0.000 2.470 20 D HA 0.093 4.732 4.640 -0.000 0.000 0.226 20 D C 0.603 176.722 176.300 -0.302 0.000 1.196 20 D CA -0.244 53.603 54.000 -0.254 0.000 0.979 20 D CB 0.269 40.982 40.800 -0.145 0.000 1.059 20 D HN 0.544 nan 8.370 nan 0.000 0.515 21 W N 2.940 124.240 121.300 0.000 0.000 2.363 21 W HA -0.052 4.608 4.660 -0.000 0.000 0.296 21 W C 2.250 178.770 176.519 0.002 0.000 1.212 21 W CA 0.313 57.659 57.345 0.002 0.000 1.260 21 W CB -0.052 29.410 29.460 0.003 0.000 1.131 21 W HN 0.308 nan 8.180 nan 0.000 0.530 22 K N 0.157 120.662 120.400 0.175 0.000 2.026 22 K HA -0.144 4.175 4.320 -0.000 0.000 0.208 22 K C 2.179 178.807 176.600 0.046 0.000 1.048 22 K CA 1.890 58.236 56.287 0.099 0.000 0.929 22 K CB -0.568 31.971 32.500 0.065 0.000 0.713 22 K HN -0.047 nan 8.250 nan 0.000 0.439 23 S N 1.300 117.001 115.700 0.002 0.000 2.370 23 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 23 S C 1.791 176.386 174.600 -0.009 0.000 1.033 23 S CA 1.097 59.279 58.200 -0.030 0.000 1.011 23 S CB -0.284 62.876 63.200 -0.067 0.000 0.852 23 S HN 0.184 nan 8.310 nan 0.000 0.457 24 L N 2.167 123.380 121.223 -0.017 0.000 2.012 24 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 24 L C 2.292 179.204 176.870 0.070 0.000 1.073 24 L CA 2.170 57.013 54.840 0.006 0.000 0.748 24 L CB -0.909 41.127 42.059 -0.039 0.000 0.891 24 L HN 0.400 nan 8.230 nan 0.000 0.431 25 E N -0.540 119.715 120.200 0.091 0.000 2.058 25 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 25 E C 2.122 178.777 176.600 0.092 0.000 0.997 25 E CA 1.687 58.147 56.400 0.099 0.000 0.801 25 E CB -0.107 29.652 29.700 0.099 0.000 0.746 25 E HN 0.535 nan 8.360 nan 0.000 0.450 26 K N 0.169 120.611 120.400 0.070 0.000 2.097 26 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 26 K C 2.353 179.029 176.600 0.127 0.000 1.050 26 K CA 0.988 57.314 56.287 0.066 0.000 0.938 26 K CB -0.107 32.395 32.500 0.002 0.000 0.718 26 K HN 0.249 nan 8.250 nan 0.000 0.442 27 L N 0.680 121.986 121.223 0.138 0.000 1.994 27 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 27 L C 2.417 179.526 176.870 0.399 0.000 1.071 27 L CA 1.109 56.119 54.840 0.283 0.000 0.745 27 L CB -0.592 41.616 42.059 0.248 0.000 0.892 27 L HN -0.020 nan 8.230 nan 0.000 0.431 28 V N -0.046 120.025 119.914 0.262 0.000 2.282 28 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 28 V C 2.515 178.731 176.094 0.203 0.000 1.057 28 V CA 2.199 64.626 62.300 0.212 0.000 1.032 28 V CB -0.493 31.400 31.823 0.116 0.000 0.645 28 V HN 0.449 nan 8.190 nan 0.000 0.447 29 E N -0.825 119.480 120.200 0.174 0.000 2.085 29 E HA -0.275 4.074 4.350 -0.000 0.000 0.194 29 E C 1.816 178.525 176.600 0.181 0.000 0.994 29 E CA 1.844 58.331 56.400 0.145 0.000 0.801 29 E CB -0.424 29.348 29.700 0.119 0.000 0.743 29 E HN 0.683 nan 8.360 nan 0.000 0.453 30 W N 0.456 121.754 121.300 -0.004 0.000 2.358 30 W HA -0.172 4.488 4.660 -0.000 0.000 0.303 30 W C 1.945 178.403 176.519 -0.102 0.000 1.208 30 W CA 2.294 59.596 57.345 -0.071 0.000 1.274 30 W CB -0.793 28.590 29.460 -0.128 0.000 1.138 30 W HN 0.274 nan 8.180 nan 0.000 0.515 31 H N -0.619 118.409 119.070 -0.070 0.000 2.353 31 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 31 H C 2.240 177.456 175.328 -0.186 0.000 1.090 31 H CA 2.846 58.744 56.048 -0.250 0.000 1.327 31 H CB -0.376 29.320 29.762 -0.110 0.000 1.383 31 H HN 0.110 nan 8.280 nan 0.000 0.508 32 I N 0.196 120.788 120.570 0.037 0.000 2.315 32 I HA -0.202 3.967 4.170 -0.000 0.000 0.248 32 I C 2.086 178.182 176.117 -0.034 0.000 1.117 32 I CA 1.277 62.580 61.300 0.006 0.000 1.404 32 I CB -0.154 37.863 38.000 0.028 0.000 1.071 32 I HN 0.328 nan 8.210 nan 0.000 0.419 33 E N 0.251 120.424 120.200 -0.046 0.000 2.107 33 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 33 E C 2.128 178.658 176.600 -0.116 0.000 0.982 33 E CA 0.750 57.120 56.400 -0.050 0.000 0.809 33 E CB 0.143 29.845 29.700 0.003 0.000 0.756 33 E HN 0.395 nan 8.360 nan 0.000 0.459 34 Q N -1.216 118.433 119.800 -0.251 0.000 2.378 34 Q HA 0.008 4.347 4.340 -0.000 0.000 0.205 34 Q C 1.297 177.181 176.000 -0.192 0.000 0.954 34 Q CA 1.153 56.773 55.803 -0.304 0.000 0.901 34 Q CB 1.261 29.615 28.738 -0.640 0.000 0.981 34 Q HN 0.439 nan 8.270 nan 0.000 0.483 35 G N 0.083 108.802 108.800 -0.136 0.000 2.260 35 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.179 35 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.179 35 G C 0.190 175.055 174.900 -0.058 0.000 1.002 35 G CA 0.008 45.059 45.100 -0.082 0.000 0.677 35 G HN 0.237 nan 8.290 nan 0.000 0.486 36 T N 1.478 115.998 114.554 -0.057 0.000 2.866 36 T HA 0.192 4.541 4.350 -0.000 0.000 0.293 36 T C 1.420 176.105 174.700 -0.025 0.000 1.005 36 T CA 1.080 63.170 62.100 -0.016 0.000 1.162 36 T CB 0.650 69.553 68.868 0.058 0.000 0.968 36 T HN 0.419 nan 8.240 nan 0.000 0.530 37 N N 1.198 119.880 118.700 -0.030 0.000 2.376 37 N HA 0.118 4.857 4.740 -0.000 0.000 0.177 37 N C 0.522 176.006 175.510 -0.044 0.000 1.024 37 N CA 0.114 53.147 53.050 -0.029 0.000 0.893 37 N CB 0.351 38.827 38.487 -0.018 0.000 0.980 37 N HN 0.486 nan 8.380 nan 0.000 0.439 38 S N -0.847 114.811 115.700 -0.070 0.000 2.587 38 S HA 0.579 5.049 4.470 -0.000 0.000 0.269 38 S C -2.132 172.390 174.600 -0.129 0.000 1.154 38 S CA -0.804 57.341 58.200 -0.091 0.000 0.824 38 S CB 0.735 63.872 63.200 -0.105 0.000 1.118 38 S HN 0.000 nan 8.310 nan 0.000 0.462 39 I N 2.100 122.593 120.570 -0.128 0.000 2.545 39 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 39 I C -0.949 175.088 176.117 -0.133 0.000 1.040 39 I CA -0.982 60.224 61.300 -0.156 0.000 1.068 39 I CB 2.204 40.116 38.000 -0.147 0.000 1.251 39 I HN 0.345 nan 8.210 nan 0.000 0.424 40 V N 5.341 125.168 119.914 -0.144 0.000 2.328 40 V HA 0.520 4.639 4.120 -0.000 0.000 0.278 40 V C 0.458 176.491 176.094 -0.102 0.000 1.021 40 V CA -0.436 61.791 62.300 -0.123 0.000 0.838 40 V CB 1.314 33.051 31.823 -0.144 0.000 0.999 40 V HN 0.827 nan 8.190 nan 0.000 0.447 41 A N 4.375 127.147 122.820 -0.081 0.000 2.327 41 A HA 0.623 4.942 4.320 -0.000 0.000 0.283 41 A C 0.797 178.317 177.584 -0.106 0.000 1.127 41 A CA 0.165 52.152 52.037 -0.083 0.000 0.810 41 A CB 0.835 19.799 19.000 -0.059 0.000 1.066 41 A HN 2.170 nan 8.150 nan 0.000 0.492 42 V N -0.031 119.799 119.914 -0.141 0.000 5.578 42 V HA -0.210 3.910 4.120 -0.000 0.000 0.275 42 V C 0.630 176.673 176.094 -0.085 0.000 0.642 42 V CA 1.082 63.269 62.300 -0.188 0.000 0.613 42 V CB -2.468 29.065 31.823 -0.485 0.000 0.301 42 V HN 1.864 nan 8.190 nan 0.000 0.782 43 G N 0.798 109.575 108.800 -0.038 0.000 2.630 43 G HA2 0.487 4.447 3.960 -0.000 0.000 0.223 43 G HA3 0.487 4.447 3.960 -0.000 0.000 0.223 43 G C 0.706 175.636 174.900 0.051 0.000 1.434 43 G CA 0.306 45.420 45.100 0.024 0.000 1.057 43 G HN 0.588 nan 8.290 nan 0.000 0.570 44 T N 0.292 114.905 114.554 0.098 0.000 2.737 44 T HA -0.096 4.253 4.350 -0.000 0.000 0.265 44 T C 2.588 177.314 174.700 0.043 0.000 1.038 44 T CA 1.959 64.117 62.100 0.097 0.000 1.144 44 T CB -0.570 68.402 68.868 0.173 0.000 0.866 44 T HN 0.385 nan 8.240 nan 0.000 0.434 45 T N 1.152 115.724 114.554 0.030 0.000 2.897 45 T HA -0.009 4.341 4.350 -0.000 0.000 0.271 45 T C 1.859 176.547 174.700 -0.020 0.000 1.084 45 T CA 1.158 63.259 62.100 0.002 0.000 1.123 45 T CB -0.413 68.453 68.868 -0.004 0.000 0.865 45 T HN 0.510 nan 8.240 nan 0.000 0.496 46 G N 0.511 109.293 108.800 -0.028 0.000 3.371 46 G HA2 0.256 4.216 3.960 -0.000 0.000 0.248 46 G HA3 0.256 4.216 3.960 -0.000 0.000 0.248 46 G C 0.006 174.876 174.900 -0.051 0.000 1.161 46 G CA -0.413 44.656 45.100 -0.053 0.000 0.796 46 G HN 0.528 nan 8.290 nan 0.000 0.539 47 E N -1.083 119.101 120.200 -0.027 0.000 2.297 47 E HA -0.307 4.043 4.350 -0.000 0.000 0.228 47 E C 1.753 178.351 176.600 -0.004 0.000 1.213 47 E CA 0.011 56.400 56.400 -0.019 0.000 0.712 47 E CB -1.355 28.328 29.700 -0.028 0.000 1.202 47 E HN 0.513 nan 8.360 nan 0.000 0.376 48 A N 0.581 123.409 122.820 0.014 0.000 1.917 48 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 48 A C 2.238 179.889 177.584 0.111 0.000 1.182 48 A CA 2.146 54.225 52.037 0.071 0.000 0.633 48 A CB -0.574 18.504 19.000 0.131 0.000 0.819 48 A HN 0.630 nan 8.150 nan 0.000 0.448 49 S N -0.797 114.935 115.700 0.052 0.000 2.474 49 S HA -0.083 4.386 4.470 -0.000 0.000 0.235 49 S C 1.383 175.998 174.600 0.025 0.000 0.997 49 S CA 1.596 59.812 58.200 0.026 0.000 0.949 49 S CB -0.884 62.281 63.200 -0.057 0.000 0.766 49 S HN 0.860 nan 8.310 nan 0.000 0.517 50 T N -0.848 113.720 114.554 0.023 0.000 3.129 50 T HA 0.487 4.837 4.350 -0.000 0.000 0.267 50 T C 0.176 174.896 174.700 0.034 0.000 1.018 50 T CA -0.589 61.522 62.100 0.018 0.000 0.903 50 T CB -0.293 68.575 68.868 -0.000 0.000 1.067 50 T HN 0.267 nan 8.240 nan 0.000 0.549 51 L N 1.817 123.078 121.223 0.063 0.000 2.334 51 L HA 0.573 4.913 4.340 -0.000 0.000 0.275 51 L C 0.704 177.644 176.870 0.117 0.000 1.036 51 L CA -1.031 53.858 54.840 0.082 0.000 0.807 51 L CB 1.726 43.833 42.059 0.079 0.000 1.231 51 L HN 0.194 nan 8.230 nan 0.000 0.438 52 S N 1.817 117.583 115.700 0.111 0.000 2.579 52 S HA 0.031 4.500 4.470 -0.000 0.000 0.275 52 S C 1.194 175.876 174.600 0.138 0.000 1.345 52 S CA -0.495 57.768 58.200 0.106 0.000 1.031 52 S CB 0.691 63.950 63.200 0.098 0.000 0.892 52 S HN 0.658 nan 8.310 nan 0.000 0.529 53 M N 2.194 121.849 119.600 0.093 0.000 2.149 53 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 53 M C 1.867 178.240 176.300 0.122 0.000 1.064 53 M CA 1.958 57.300 55.300 0.071 0.000 1.102 53 M CB -1.377 31.231 32.600 0.013 0.000 1.369 53 M HN 0.942 nan 8.290 nan 0.000 0.408 54 E N 0.108 120.372 120.200 0.106 0.000 2.152 54 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 54 E C 1.752 178.447 176.600 0.157 0.000 0.983 54 E CA 1.608 58.072 56.400 0.106 0.000 0.818 54 E CB -0.182 29.562 29.700 0.074 0.000 0.758 54 E HN 0.565 nan 8.360 nan 0.000 0.467 55 E N -1.292 119.022 120.200 0.190 0.000 2.150 55 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 55 E C 1.746 178.496 176.600 0.250 0.000 0.985 55 E CA 0.910 57.463 56.400 0.256 0.000 0.814 55 E CB -0.158 29.663 29.700 0.202 0.000 0.752 55 E HN 0.462 nan 8.360 nan 0.000 0.466 56 H N -0.356 118.784 119.070 0.116 0.000 2.293 56 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 56 H C 2.247 177.634 175.328 0.099 0.000 1.082 56 H CA 2.614 58.717 56.048 0.092 0.000 1.308 56 H CB 0.005 29.810 29.762 0.071 0.000 1.375 56 H HN 0.196 nan 8.280 nan 0.000 0.495 57 T N -1.846 112.875 114.554 0.278 0.000 2.777 57 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 57 T C 2.046 176.832 174.700 0.145 0.000 1.040 57 T CA 1.277 63.488 62.100 0.184 0.000 1.141 57 T CB -0.338 68.606 68.868 0.126 0.000 0.868 57 T HN 0.211 nan 8.240 nan 0.000 0.444 58 Q N 1.028 120.927 119.800 0.164 0.000 2.084 58 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 58 Q C 2.277 178.453 176.000 0.293 0.000 0.978 58 Q CA 1.375 57.269 55.803 0.151 0.000 0.844 58 Q CB -0.899 27.913 28.738 0.123 0.000 0.898 58 Q HN 0.491 nan 8.270 nan 0.000 0.426 59 V N 0.191 120.309 119.914 0.340 0.000 2.358 59 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 59 V C 2.146 178.321 176.094 0.134 0.000 1.047 59 V CA 1.307 63.762 62.300 0.259 0.000 1.035 59 V CB -0.521 31.331 31.823 0.049 0.000 0.658 59 V HN 0.364 nan 8.190 nan 0.000 0.452 60 I N 0.200 120.819 120.570 0.082 0.000 2.099 60 I HA -0.284 3.886 4.170 -0.000 0.000 0.239 60 I C 2.465 178.624 176.117 0.070 0.000 1.066 60 I CA 1.917 63.251 61.300 0.056 0.000 1.324 60 I CB -1.252 36.789 38.000 0.068 0.000 1.037 60 I HN 0.366 nan 8.210 nan 0.000 0.401 61 K N 0.589 121.036 120.400 0.079 0.000 2.034 61 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 61 K C 2.048 178.686 176.600 0.065 0.000 1.051 61 K CA 1.768 58.090 56.287 0.058 0.000 0.931 61 K CB -0.008 32.517 32.500 0.041 0.000 0.715 61 K HN 0.212 nan 8.250 nan 0.000 0.446 62 E N 0.605 120.869 120.200 0.107 0.000 2.058 62 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 62 E C 2.081 178.743 176.600 0.103 0.000 0.997 62 E CA 1.312 57.789 56.400 0.128 0.000 0.801 62 E CB -0.202 29.660 29.700 0.272 0.000 0.746 62 E HN 0.454 nan 8.360 nan 0.000 0.450 63 I N 0.672 121.297 120.570 0.091 0.000 2.315 63 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 63 I C 2.366 178.507 176.117 0.041 0.000 1.117 63 I CA 0.838 62.173 61.300 0.058 0.000 1.404 63 I CB -0.250 37.769 38.000 0.032 0.000 1.071 63 I HN 0.043 nan 8.210 nan 0.000 0.419 64 I N 0.322 120.914 120.570 0.037 0.000 2.439 64 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 64 I C 2.745 178.879 176.117 0.028 0.000 1.139 64 I CA 0.933 62.248 61.300 0.027 0.000 1.438 64 I CB -0.409 37.605 38.000 0.024 0.000 1.085 64 I HN 0.204 nan 8.210 nan 0.000 0.427 65 R N 1.082 121.603 120.500 0.035 0.000 2.062 65 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 65 R C 2.283 178.603 176.300 0.033 0.000 1.136 65 R CA 1.595 57.713 56.100 0.030 0.000 0.948 65 R CB -0.145 30.174 30.300 0.031 0.000 0.845 65 R HN 0.132 nan 8.270 nan 0.000 0.430 66 V N 1.170 121.111 119.914 0.045 0.000 2.358 66 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 66 V C 2.495 178.614 176.094 0.041 0.000 1.047 66 V CA 1.755 64.084 62.300 0.048 0.000 1.035 66 V CB -0.760 31.102 31.823 0.065 0.000 0.658 66 V HN 0.546 nan 8.190 nan 0.000 0.452 67 A N -0.358 122.484 122.820 0.036 0.000 1.978 67 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 67 A C 1.388 178.985 177.584 0.022 0.000 1.170 67 A CA 1.391 53.445 52.037 0.028 0.000 0.636 67 A CB -0.896 18.114 19.000 0.017 0.000 0.810 67 A HN 0.771 nan 8.150 nan 0.000 0.448 68 N N -1.293 117.420 118.700 0.021 0.000 2.705 68 N HA -0.246 4.494 4.740 -0.000 0.000 0.255 68 N C 0.016 175.533 175.510 0.013 0.000 1.008 68 N CA 0.638 53.699 53.050 0.017 0.000 0.742 68 N CB -0.408 38.089 38.487 0.018 0.000 0.906 68 N HN 0.397 nan 8.380 nan 0.000 0.541 69 K N -1.432 118.974 120.400 0.010 0.000 3.445 69 K HA -0.251 4.068 4.320 -0.000 0.000 0.316 69 K C 1.016 177.619 176.600 0.005 0.000 1.278 69 K CA 1.778 58.070 56.287 0.007 0.000 0.976 69 K CB -0.916 31.588 32.500 0.007 0.000 1.238 69 K HN 0.661 nan 8.250 nan 0.000 0.430 70 R N 0.268 120.773 120.500 0.007 0.000 2.189 70 R HA 0.041 4.381 4.340 -0.000 0.000 0.218 70 R C 1.416 177.716 176.300 0.001 0.000 1.074 70 R CA 1.495 57.598 56.100 0.005 0.000 0.991 70 R CB -0.157 30.148 30.300 0.009 0.000 0.883 70 R HN 0.446 nan 8.270 nan 0.000 0.457 71 I N -3.039 117.530 120.570 -0.002 0.000 3.006 71 I HA 0.477 4.647 4.170 -0.000 0.000 0.306 71 I C -2.823 173.285 176.117 -0.014 0.000 1.250 71 I CA -3.113 58.181 61.300 -0.010 0.000 0.996 71 I CB 2.561 40.551 38.000 -0.016 0.000 1.261 71 I HN -0.278 nan 8.210 nan 0.000 0.442 72 P HA 0.413 nan 4.420 nan 0.000 0.279 72 P C -0.972 176.306 177.300 -0.036 0.000 1.239 72 P CA 0.022 63.109 63.100 -0.022 0.000 0.789 72 P CB 1.620 33.307 31.700 -0.022 0.000 0.933 73 I N 3.467 124.020 120.570 -0.029 0.000 2.378 73 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 73 I C 0.410 176.505 176.117 -0.037 0.000 0.992 73 I CA -0.730 60.549 61.300 -0.036 0.000 1.154 73 I CB 1.281 39.269 38.000 -0.020 0.000 1.315 73 I HN 0.168 nan 8.210 nan 0.000 0.448 74 I N 5.854 126.389 120.570 -0.058 0.000 2.354 74 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 74 I C 0.146 176.241 176.117 -0.037 0.000 0.989 74 I CA -0.527 60.740 61.300 -0.055 0.000 1.188 74 I CB 1.599 39.540 38.000 -0.099 0.000 1.342 74 I HN 0.575 nan 8.210 nan 0.000 0.457 75 A N 4.739 127.557 122.820 -0.002 0.000 2.276 75 A HA 0.698 5.018 4.320 -0.000 0.000 0.316 75 A C 0.321 177.940 177.584 0.058 0.000 1.229 75 A CA -0.532 51.520 52.037 0.025 0.000 0.851 75 A CB 0.764 19.800 19.000 0.059 0.000 1.165 75 A HN 0.847 nan 8.150 nan 0.000 0.513 76 G N 1.154 109.992 108.800 0.063 0.000 2.358 76 G HA2 0.431 4.391 3.960 -0.000 0.000 0.273 76 G HA3 0.431 4.391 3.960 -0.000 0.000 0.273 76 G C 0.549 175.589 174.900 0.232 0.000 1.215 76 G CA 0.542 45.716 45.100 0.123 0.000 0.910 76 G HN 1.247 nan 8.290 nan 0.000 0.467 77 T N -0.229 114.452 114.554 0.211 0.000 3.399 77 T HA 0.392 4.742 4.350 -0.000 0.000 0.305 77 T C 0.895 175.699 174.700 0.174 0.000 0.983 77 T CA 0.152 62.368 62.100 0.194 0.000 0.967 77 T CB 0.359 69.308 68.868 0.135 0.000 1.186 77 T HN 0.709 nan 8.240 nan 0.000 0.504 78 G N 0.723 109.660 108.800 0.228 0.000 2.527 78 G HA2 0.644 4.604 3.960 -0.000 0.000 0.248 78 G HA3 0.644 4.604 3.960 -0.000 0.000 0.248 78 G C -0.312 174.711 174.900 0.204 0.000 1.231 78 G CA -0.118 45.125 45.100 0.239 0.000 0.838 78 G HN 0.937 nan 8.290 nan 0.000 0.570 79 A N 0.921 123.814 122.820 0.121 0.000 2.610 79 A HA 0.584 4.904 4.320 -0.000 0.000 0.291 79 A C 0.275 177.723 177.584 -0.226 0.000 1.086 79 A CA -0.480 51.571 52.037 0.023 0.000 0.677 79 A CB 1.160 20.183 19.000 0.038 0.000 1.278 79 A HN 0.772 nan 8.150 nan 0.000 0.414 80 N N 0.057 118.499 118.700 -0.430 0.000 2.322 80 N HA 0.119 4.859 4.740 -0.000 0.000 0.194 80 N C 0.134 175.490 175.510 -0.258 0.000 1.126 80 N CA 0.689 53.427 53.050 -0.520 0.000 0.845 80 N CB 0.592 38.679 38.487 -0.667 0.000 0.976 80 N HN 0.493 nan 8.380 nan 0.000 0.475 81 S N -1.097 114.529 115.700 -0.124 0.000 2.473 81 S HA 0.365 4.834 4.470 -0.000 0.000 0.307 81 S C 0.694 175.312 174.600 0.030 0.000 1.094 81 S CA -0.605 57.567 58.200 -0.046 0.000 1.070 81 S CB 1.098 64.284 63.200 -0.024 0.000 1.019 81 S HN 0.147 nan 8.310 nan 0.000 0.480 82 T N 5.034 119.625 114.554 0.061 0.000 2.777 82 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 82 T C 1.883 176.581 174.700 -0.002 0.000 1.040 82 T CA 1.187 63.332 62.100 0.075 0.000 1.141 82 T CB -0.175 68.730 68.868 0.062 0.000 0.868 82 T HN 0.634 nan 8.240 nan 0.000 0.444 83 R N 0.954 121.452 120.500 -0.003 0.000 2.083 83 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 83 R C 2.582 178.876 176.300 -0.010 0.000 1.137 83 R CA 1.652 57.745 56.100 -0.011 0.000 0.951 83 R CB -0.263 30.033 30.300 -0.008 0.000 0.851 83 R HN 0.500 nan 8.270 nan 0.000 0.434 84 E N 0.426 120.624 120.200 -0.004 0.000 2.077 84 E HA -0.206 4.143 4.350 -0.000 0.000 0.193 84 E C 1.956 178.555 176.600 -0.002 0.000 0.989 84 E CA 1.215 57.613 56.400 -0.005 0.000 0.800 84 E CB -0.038 29.662 29.700 -0.001 0.000 0.746 84 E HN 0.402 nan 8.360 nan 0.000 0.452 85 A N 0.859 123.686 122.820 0.013 0.000 1.902 85 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 85 A C 2.143 179.723 177.584 -0.008 0.000 1.181 85 A CA 1.249 53.298 52.037 0.019 0.000 0.623 85 A CB -0.568 18.454 19.000 0.037 0.000 0.818 85 A HN 0.320 nan 8.150 nan 0.000 0.443 86 I N -0.438 120.114 120.570 -0.029 0.000 2.179 86 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 86 I C 2.529 178.637 176.117 -0.015 0.000 1.088 86 I CA 1.639 62.921 61.300 -0.030 0.000 1.357 86 I CB -0.475 37.502 38.000 -0.038 0.000 1.051 86 I HN 0.440 nan 8.210 nan 0.000 0.409 87 E N 0.788 120.979 120.200 -0.014 0.000 2.058 87 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 87 E C 2.295 178.888 176.600 -0.013 0.000 0.997 87 E CA 1.327 57.719 56.400 -0.013 0.000 0.801 87 E CB -0.206 29.484 29.700 -0.016 0.000 0.746 87 E HN 0.460 nan 8.360 nan 0.000 0.450 88 L N 0.518 121.729 121.223 -0.020 0.000 2.141 88 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 88 L C 2.469 179.350 176.870 0.017 0.000 1.094 88 L CA 0.976 55.801 54.840 -0.025 0.000 0.763 88 L CB -0.265 41.761 42.059 -0.055 0.000 0.908 88 L HN 0.152 nan 8.230 nan 0.000 0.437 89 T N -0.952 113.614 114.554 0.021 0.000 2.896 89 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 89 T C 1.936 176.650 174.700 0.024 0.000 1.050 89 T CA 0.801 62.920 62.100 0.032 0.000 1.140 89 T CB 0.060 68.944 68.868 0.027 0.000 0.877 89 T HN 0.212 nan 8.240 nan 0.000 0.457 90 K N 1.122 121.530 120.400 0.012 0.000 2.032 90 K HA -0.045 4.275 4.320 -0.000 0.000 0.209 90 K C 2.628 179.238 176.600 0.017 0.000 1.048 90 K CA 1.290 57.583 56.287 0.010 0.000 0.927 90 K CB -0.291 32.211 32.500 0.003 0.000 0.712 90 K HN 0.267 nan 8.250 nan 0.000 0.441 91 A N 1.407 124.239 122.820 0.020 0.000 1.883 91 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 91 A C 2.360 179.969 177.584 0.042 0.000 1.186 91 A CA 2.028 54.082 52.037 0.029 0.000 0.624 91 A CB -0.785 18.233 19.000 0.030 0.000 0.822 91 A HN 0.373 nan 8.150 nan 0.000 0.444 92 A N -0.024 122.827 122.820 0.053 0.000 1.883 92 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 92 A C 2.147 179.755 177.584 0.039 0.000 1.186 92 A CA 2.257 54.330 52.037 0.059 0.000 0.624 92 A CB -0.556 18.485 19.000 0.069 0.000 0.822 92 A HN 0.621 nan 8.150 nan 0.000 0.444 93 K N -0.463 119.955 120.400 0.031 0.000 2.009 93 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 93 K C 1.287 177.899 176.600 0.020 0.000 1.049 93 K CA 1.952 58.252 56.287 0.022 0.000 0.929 93 K CB -0.356 32.154 32.500 0.016 0.000 0.714 93 K HN 0.339 nan 8.250 nan 0.000 0.440 94 D N 0.718 121.130 120.400 0.020 0.000 2.263 94 D HA -0.130 4.510 4.640 -0.000 0.000 0.208 94 D C 1.662 177.973 176.300 0.019 0.000 0.971 94 D CA 0.875 54.885 54.000 0.017 0.000 0.867 94 D CB 0.039 40.848 40.800 0.015 0.000 0.929 94 D HN 0.322 nan 8.370 nan 0.000 0.492 95 L N -0.902 120.337 121.223 0.026 0.000 2.591 95 L HA 0.178 4.518 4.340 -0.000 0.000 0.228 95 L C 1.402 178.286 176.870 0.024 0.000 1.133 95 L CA 0.383 55.240 54.840 0.028 0.000 0.880 95 L CB 0.079 42.163 42.059 0.042 0.000 1.033 95 L HN 0.115 nan 8.230 nan 0.000 0.450 96 G N 0.124 108.936 108.800 0.020 0.000 2.134 96 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.209 96 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.209 96 G C 0.312 175.222 174.900 0.015 0.000 0.993 96 G CA -0.098 45.011 45.100 0.016 0.000 0.669 96 G HN 0.434 nan 8.290 nan 0.000 0.519 97 A N 0.266 123.097 122.820 0.019 0.000 2.450 97 A HA 0.553 4.873 4.320 -0.000 0.000 0.255 97 A C 1.256 178.846 177.584 0.010 0.000 1.096 97 A CA 0.622 52.669 52.037 0.015 0.000 0.778 97 A CB 0.333 19.347 19.000 0.024 0.000 1.031 97 A HN 0.228 nan 8.150 nan 0.000 0.494 98 D N 0.997 121.398 120.400 0.002 0.000 2.219 98 D HA 0.156 4.796 4.640 -0.000 0.000 0.205 98 D C 0.790 177.091 176.300 0.001 0.000 0.970 98 D CA 2.001 56.001 54.000 0.000 0.000 0.851 98 D CB 0.147 40.943 40.800 -0.007 0.000 0.943 98 D HN 0.767 nan 8.370 nan 0.000 0.488 99 A N -0.588 122.232 122.820 -0.001 0.000 2.566 99 A HA 0.656 4.976 4.320 -0.000 0.000 0.290 99 A C -1.717 175.871 177.584 0.007 0.000 1.071 99 A CA -0.198 51.841 52.037 0.003 0.000 0.658 99 A CB 1.194 20.192 19.000 -0.004 0.000 1.285 99 A HN 0.067 nan 8.150 nan 0.000 0.427 100 A N -0.218 122.614 122.820 0.020 0.000 2.374 100 A HA 0.772 5.092 4.320 -0.000 0.000 0.317 100 A C -1.378 176.233 177.584 0.045 0.000 1.094 100 A CA -0.473 51.587 52.037 0.040 0.000 0.765 100 A CB 1.291 20.327 19.000 0.059 0.000 1.268 100 A HN 1.832 nan 8.150 nan 0.000 0.438 101 L N 2.156 123.414 121.223 0.059 0.000 2.287 101 L HA 0.693 5.033 4.340 -0.000 0.000 0.287 101 L C -1.572 175.407 176.870 0.181 0.000 1.022 101 L CA -0.321 54.564 54.840 0.076 0.000 0.814 101 L CB 1.041 43.099 42.059 -0.002 0.000 1.217 101 L HN 0.511 nan 8.230 nan 0.000 0.420 102 L N 6.368 127.740 121.223 0.248 0.000 2.345 102 L HA 0.473 4.813 4.340 -0.000 0.000 0.274 102 L C -0.055 177.092 176.870 0.461 0.000 0.999 102 L CA -0.284 54.772 54.840 0.360 0.000 0.849 102 L CB 1.526 43.842 42.059 0.428 0.000 1.220 102 L HN 0.377 nan 8.230 nan 0.000 0.422 103 V N 2.992 123.164 119.914 0.430 0.000 2.963 103 V HA 0.250 4.370 4.120 -0.000 0.000 0.306 103 V C 0.823 177.058 176.094 0.235 0.000 1.077 103 V CA -0.101 62.353 62.300 0.257 0.000 1.124 103 V CB 1.460 33.351 31.823 0.113 0.000 0.987 103 V HN 0.955 nan 8.190 nan 0.000 0.487 104 T N 5.301 119.945 114.554 0.150 0.000 2.932 104 T HA 0.257 4.607 4.350 -0.000 0.000 0.312 104 T C -2.515 172.117 174.700 -0.114 0.000 1.071 104 T CA -1.030 61.113 62.100 0.072 0.000 1.128 104 T CB 0.553 69.458 68.868 0.061 0.000 0.984 104 T HN 0.666 nan 8.240 nan 0.000 0.549 105 P HA 0.104 nan 4.420 nan 0.000 0.262 105 P C -0.764 176.334 177.300 -0.337 0.000 1.182 105 P CA 0.086 62.878 63.100 -0.514 0.000 0.761 105 P CB -0.093 31.248 31.700 -0.599 0.000 0.795 106 Y N 2.355 122.631 120.300 -0.039 0.000 2.534 106 Y HA 0.453 5.002 4.550 -0.001 0.000 0.329 106 Y C 1.338 177.308 175.900 0.116 0.000 1.154 106 Y CA -1.351 56.759 58.100 0.016 0.000 1.192 106 Y CB 0.014 38.486 38.460 0.021 0.000 1.275 106 Y HN 0.505 nan 8.280 nan 0.000 0.491 107 Y N 1.067 121.459 120.300 0.153 0.000 2.802 107 Y HA -0.436 4.114 4.550 -0.000 0.000 0.485 107 Y C 1.076 176.981 175.900 0.009 0.000 1.190 107 Y CA 2.350 60.505 58.100 0.092 0.000 2.757 107 Y CB -1.640 36.916 38.460 0.160 0.000 0.919 107 Y HN 0.846 nan 8.280 nan 0.000 0.540 108 N N 1.645 120.255 118.700 -0.151 0.000 2.370 108 N HA 0.043 4.783 4.740 -0.000 0.000 0.198 108 N C -0.108 175.287 175.510 -0.193 0.000 1.156 108 N CA 0.874 53.772 53.050 -0.255 0.000 0.839 108 N CB -0.384 38.006 38.487 -0.161 0.000 0.989 108 N HN 0.580 nan 8.380 nan 0.000 0.468 109 K N 0.858 121.168 120.400 -0.151 0.000 3.602 109 K HA -0.140 4.180 4.320 -0.000 0.000 0.274 109 K C -1.936 174.602 176.600 -0.103 0.000 0.864 109 K CA 0.277 56.498 56.287 -0.111 0.000 0.682 109 K CB -1.077 31.362 32.500 -0.102 0.000 1.576 109 K HN 0.492 nan 8.250 nan 0.000 0.447 110 P HA -0.045 nan 4.420 nan 0.000 0.271 110 P C 0.381 177.644 177.300 -0.061 0.000 1.233 110 P CA -0.021 63.017 63.100 -0.102 0.000 0.789 110 P CB 0.551 32.161 31.700 -0.149 0.000 0.951 111 T N -1.342 113.189 114.554 -0.038 0.000 2.754 111 T HA 0.066 4.415 4.350 -0.000 0.000 0.286 111 T C 1.451 176.157 174.700 0.009 0.000 0.997 111 T CA -0.422 61.669 62.100 -0.015 0.000 0.982 111 T CB 0.329 69.192 68.868 -0.009 0.000 1.027 111 T HN 0.268 nan 8.240 nan 0.000 0.529 112 Q N 0.176 119.989 119.800 0.021 0.000 2.030 112 Q HA -0.135 4.204 4.340 -0.000 0.000 0.204 112 Q C 2.205 178.255 176.000 0.084 0.000 0.986 112 Q CA 2.078 57.911 55.803 0.050 0.000 0.843 112 Q CB -0.762 27.996 28.738 0.032 0.000 0.904 112 Q HN 0.919 nan 8.270 nan 0.000 0.420 113 E N 0.053 120.288 120.200 0.058 0.000 2.118 113 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 113 E C 1.908 178.586 176.600 0.131 0.000 0.992 113 E CA 1.588 58.039 56.400 0.085 0.000 0.804 113 E CB -0.735 28.988 29.700 0.039 0.000 0.741 113 E HN 0.407 nan 8.360 nan 0.000 0.458 114 G N 0.241 109.082 108.800 0.069 0.000 2.408 114 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 114 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 114 G C 1.590 176.520 174.900 0.051 0.000 1.150 114 G CA 0.787 45.912 45.100 0.042 0.000 0.776 114 G HN 0.310 nan 8.290 nan 0.000 0.542 115 L N -1.086 120.177 121.223 0.067 0.000 2.093 115 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 115 L C 2.534 179.534 176.870 0.216 0.000 1.085 115 L CA 0.960 55.850 54.840 0.084 0.000 0.755 115 L CB -0.398 41.742 42.059 0.135 0.000 0.904 115 L HN 0.305 nan 8.230 nan 0.000 0.435 116 Y N 0.748 121.122 120.300 0.123 0.000 2.133 116 Y HA -0.267 4.283 4.550 -0.000 0.000 0.287 116 Y C 2.797 178.763 175.900 0.111 0.000 1.134 116 Y CA 1.535 59.717 58.100 0.136 0.000 1.133 116 Y CB -0.077 38.432 38.460 0.081 0.000 0.987 116 Y HN 0.114 nan 8.280 nan 0.000 0.502 117 Q N -0.603 119.283 119.800 0.143 0.000 2.124 117 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 117 Q C 2.159 178.136 176.000 -0.038 0.000 0.977 117 Q CA 2.036 57.859 55.803 0.033 0.000 0.850 117 Q CB -0.861 27.937 28.738 0.100 0.000 0.901 117 Q HN 0.734 nan 8.270 nan 0.000 0.429 118 H N -0.296 118.697 119.070 -0.128 0.000 2.270 118 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 118 H C 1.459 176.646 175.328 -0.235 0.000 1.077 118 H CA 1.888 57.800 56.048 -0.226 0.000 1.294 118 H CB -0.281 29.264 29.762 -0.362 0.000 1.371 118 H HN 0.159 nan 8.280 nan 0.000 0.491 119 Y N 0.623 120.815 120.300 -0.179 0.000 2.293 119 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 119 Y C 2.688 178.430 175.900 -0.263 0.000 1.137 119 Y CA 1.359 59.311 58.100 -0.248 0.000 1.202 119 Y CB -0.290 38.114 38.460 -0.094 0.000 0.990 119 Y HN 0.256 nan 8.280 nan 0.000 0.537 120 K N 0.184 120.471 120.400 -0.188 0.000 2.097 120 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 120 K C 2.283 178.797 176.600 -0.143 0.000 1.050 120 K CA 1.058 57.203 56.287 -0.237 0.000 0.938 120 K CB -0.212 32.046 32.500 -0.403 0.000 0.718 120 K HN 0.212 nan 8.250 nan 0.000 0.442 121 A N 1.271 124.004 122.820 -0.145 0.000 1.877 121 A HA -0.130 4.189 4.320 -0.000 0.000 0.216 121 A C 2.052 179.570 177.584 -0.110 0.000 1.186 121 A CA 1.564 53.533 52.037 -0.113 0.000 0.620 121 A CB -0.607 18.326 19.000 -0.113 0.000 0.822 121 A HN 0.346 nan 8.150 nan 0.000 0.443 122 I N -0.250 120.228 120.570 -0.154 0.000 2.394 122 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 122 I C 2.850 178.933 176.117 -0.056 0.000 1.136 122 I CA 0.910 62.142 61.300 -0.114 0.000 1.425 122 I CB -0.342 37.571 38.000 -0.145 0.000 1.079 122 I HN 0.348 nan 8.210 nan 0.000 0.425 123 A N 0.796 123.585 122.820 -0.051 0.000 1.898 123 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 123 A C 2.195 179.759 177.584 -0.032 0.000 1.181 123 A CA 1.337 53.354 52.037 -0.033 0.000 0.620 123 A CB -0.433 18.544 19.000 -0.040 0.000 0.819 123 A HN 0.446 nan 8.150 nan 0.000 0.442 124 E N -0.354 119.821 120.200 -0.042 0.000 2.358 124 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 124 E C 1.865 178.450 176.600 -0.025 0.000 1.010 124 E CA 0.660 57.041 56.400 -0.030 0.000 0.856 124 E CB -0.114 29.567 29.700 -0.032 0.000 0.795 124 E HN 0.607 nan 8.360 nan 0.000 0.504 125 A N 0.892 123.694 122.820 -0.030 0.000 2.147 125 A HA 0.145 4.465 4.320 -0.000 0.000 0.211 125 A C 0.827 178.401 177.584 -0.017 0.000 1.160 125 A CA 0.164 52.186 52.037 -0.024 0.000 0.781 125 A CB 0.696 19.677 19.000 -0.031 0.000 0.842 125 A HN 0.026 nan 8.150 nan 0.000 0.475 126 V N 0.595 120.500 119.914 -0.015 0.000 2.577 126 V HA 0.273 4.393 4.120 -0.000 0.000 0.303 126 V C -0.872 175.220 176.094 -0.004 0.000 1.042 126 V CA -0.733 61.562 62.300 -0.007 0.000 0.872 126 V CB 1.742 33.563 31.823 -0.003 0.000 0.998 126 V HN 0.374 nan 8.190 nan 0.000 0.423 127 E N 4.159 124.358 120.200 -0.001 0.000 1.998 127 E HA 0.524 4.874 4.350 -0.000 0.000 0.257 127 E C -1.117 175.485 176.600 0.004 0.000 1.038 127 E CA -0.277 56.124 56.400 0.000 0.000 0.869 127 E CB 1.273 30.973 29.700 0.000 0.000 1.135 127 E HN 0.416 nan 8.360 nan 0.000 0.430 128 L N 3.014 124.240 121.223 0.005 0.000 2.505 128 L HA 0.466 4.806 4.340 -0.000 0.000 0.259 128 L C -2.906 173.970 176.870 0.009 0.000 0.952 128 L CA -2.131 52.715 54.840 0.009 0.000 0.840 128 L CB 2.249 44.316 42.059 0.013 0.000 1.358 128 L HN 0.069 nan 8.230 nan 0.000 0.409 129 P HA 0.358 nan 4.420 nan 0.000 0.271 129 P C -1.232 176.077 177.300 0.014 0.000 1.216 129 P CA 0.166 63.273 63.100 0.012 0.000 0.771 129 P CB 0.508 32.217 31.700 0.015 0.000 0.864 130 L N 4.049 125.278 121.223 0.010 0.000 2.346 130 L HA 0.586 4.926 4.340 -0.000 0.000 0.274 130 L C -0.002 176.869 176.870 0.002 0.000 1.007 130 L CA -0.764 54.082 54.840 0.011 0.000 0.818 130 L CB 1.579 43.641 42.059 0.005 0.000 1.284 130 L HN 0.208 nan 8.230 nan 0.000 0.424 131 I N 3.322 123.901 120.570 0.014 0.000 2.418 131 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 131 I C -0.153 175.966 176.117 0.005 0.000 1.008 131 I CA -0.509 60.807 61.300 0.026 0.000 1.104 131 I CB 1.812 39.846 38.000 0.056 0.000 1.264 131 I HN 0.380 nan 8.210 nan 0.000 0.438 132 L N 5.492 126.665 121.223 -0.083 0.000 2.472 132 L HA 0.256 4.596 4.340 -0.000 0.000 0.260 132 L C -0.829 176.122 176.870 0.136 0.000 1.209 132 L CA -0.335 54.414 54.840 -0.150 0.000 0.817 132 L CB 0.288 42.136 42.059 -0.353 0.000 1.106 132 L HN 0.488 nan 8.230 nan 0.000 0.479 133 Y N 2.062 122.393 120.300 0.052 0.000 2.301 133 Y HA 0.354 4.904 4.550 -0.000 0.000 0.325 133 Y C -1.090 174.881 175.900 0.119 0.000 1.103 133 Y CA -1.783 56.372 58.100 0.093 0.000 1.182 133 Y CB 1.080 39.606 38.460 0.111 0.000 1.139 133 Y HN 0.571 nan 8.280 nan 0.000 0.443 134 N N 4.012 122.834 118.700 0.203 0.000 2.424 134 N HA 0.558 5.298 4.740 -0.000 0.000 0.271 134 N C -1.718 173.788 175.510 -0.007 0.000 0.985 134 N CA -0.219 52.853 53.050 0.037 0.000 0.921 134 N CB 1.668 40.201 38.487 0.077 0.000 1.149 134 N HN 0.444 nan 8.380 nan 0.000 0.492 135 V N 6.735 126.574 119.914 -0.126 0.000 2.811 135 V HA 0.355 4.475 4.120 -0.000 0.000 0.266 135 V C -2.078 173.984 176.094 -0.054 0.000 0.872 135 V CA -1.337 60.918 62.300 -0.076 0.000 0.992 135 V CB 1.232 32.971 31.823 -0.141 0.000 1.016 135 V HN 0.622 nan 8.190 nan 0.000 0.496 136 P HA -0.158 nan 4.420 nan 0.000 0.218 136 P C 1.677 178.979 177.300 0.003 0.000 1.154 136 P CA 2.203 65.301 63.100 -0.005 0.000 0.872 136 P CB 0.135 31.837 31.700 0.002 0.000 0.790 137 G N -0.862 107.940 108.800 0.004 0.000 2.462 137 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.220 137 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.220 137 G C 1.623 176.532 174.900 0.015 0.000 1.121 137 G CA 0.655 45.762 45.100 0.011 0.000 0.758 137 G HN 0.292 nan 8.290 nan 0.000 0.559 138 R N -0.661 119.843 120.500 0.007 0.000 2.175 138 R HA 0.068 4.408 4.340 -0.000 0.000 0.202 138 R C 2.862 179.177 176.300 0.024 0.000 1.018 138 R CA 1.257 57.359 56.100 0.004 0.000 1.029 138 R CB -0.109 30.182 30.300 -0.016 0.000 0.959 138 R HN 0.457 nan 8.270 nan 0.000 0.480 139 T N -3.190 111.385 114.554 0.035 0.000 3.035 139 T HA 0.126 4.476 4.350 -0.000 0.000 0.259 139 T C 1.536 176.292 174.700 0.093 0.000 1.078 139 T CA 0.842 63.002 62.100 0.100 0.000 1.132 139 T CB 0.507 69.412 68.868 0.062 0.000 0.900 139 T HN 0.346 nan 8.240 nan 0.000 0.480 140 G N 0.355 109.186 108.800 0.051 0.000 2.159 140 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.256 140 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.256 140 G C 0.075 174.982 174.900 0.011 0.000 0.977 140 G CA 0.176 45.298 45.100 0.037 0.000 0.652 140 G HN 1.142 nan 8.290 nan 0.000 0.531 141 V N -0.134 119.785 119.914 0.009 0.000 2.925 141 V HA 0.741 4.861 4.120 -0.000 0.000 0.311 141 V C -1.762 174.334 176.094 0.004 0.000 1.104 141 V CA -0.479 61.819 62.300 -0.004 0.000 0.954 141 V CB 2.262 34.073 31.823 -0.021 0.000 1.022 141 V HN 0.241 nan 8.190 nan 0.000 0.427 142 D N 4.640 125.045 120.400 0.008 0.000 2.462 142 D HA 0.272 4.912 4.640 -0.000 0.000 0.245 142 D C -0.656 175.662 176.300 0.030 0.000 1.122 142 D CA -0.217 53.793 54.000 0.016 0.000 0.864 142 D CB 1.610 42.416 40.800 0.011 0.000 1.098 142 D HN 0.600 nan 8.370 nan 0.000 0.541 143 L N 3.995 125.247 121.223 0.048 0.000 2.407 143 L HA 0.187 4.526 4.340 -0.000 0.000 0.282 143 L C 0.612 177.514 176.870 0.054 0.000 1.110 143 L CA -0.150 54.734 54.840 0.073 0.000 0.863 143 L CB 0.056 42.184 42.059 0.114 0.000 1.207 143 L HN 0.418 nan 8.230 nan 0.000 0.454 144 S N 2.969 118.696 115.700 0.045 0.000 2.580 144 S HA 0.044 4.514 4.470 -0.000 0.000 0.261 144 S C 1.047 175.665 174.600 0.030 0.000 1.366 144 S CA -0.362 57.856 58.200 0.030 0.000 0.996 144 S CB 0.571 63.784 63.200 0.023 0.000 0.902 144 S HN 0.736 nan 8.310 nan 0.000 0.566 145 N N 1.323 120.033 118.700 0.017 0.000 2.244 145 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 145 N C 1.042 176.561 175.510 0.015 0.000 1.016 145 N CA 1.219 54.276 53.050 0.012 0.000 0.866 145 N CB -0.655 37.832 38.487 0.001 0.000 0.980 145 N HN 0.644 nan 8.380 nan 0.000 0.430 146 D N -0.117 120.291 120.400 0.013 0.000 2.117 146 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 146 D C 1.622 177.937 176.300 0.025 0.000 0.987 146 D CA 1.117 55.123 54.000 0.010 0.000 0.829 146 D CB -0.443 40.357 40.800 -0.001 0.000 0.961 146 D HN 0.213 nan 8.370 nan 0.000 0.460 147 T N 0.503 115.085 114.554 0.046 0.000 2.821 147 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 147 T C 1.987 176.758 174.700 0.118 0.000 1.046 147 T CA 1.254 63.410 62.100 0.094 0.000 1.139 147 T CB -0.183 68.757 68.868 0.120 0.000 0.871 147 T HN 0.174 nan 8.240 nan 0.000 0.454 148 A N 1.018 123.883 122.820 0.074 0.000 1.933 148 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 148 A C 2.523 180.132 177.584 0.042 0.000 1.175 148 A CA 1.162 53.227 52.037 0.048 0.000 0.628 148 A CB -0.892 18.121 19.000 0.022 0.000 0.814 148 A HN 0.366 nan 8.150 nan 0.000 0.444 149 V N -0.175 119.760 119.914 0.036 0.000 2.515 149 V HA -0.216 3.903 4.120 -0.000 0.000 0.250 149 V C 2.584 178.709 176.094 0.051 0.000 1.058 149 V CA 2.006 64.322 62.300 0.027 0.000 1.064 149 V CB -0.814 31.016 31.823 0.012 0.000 0.675 149 V HN 0.501 nan 8.190 nan 0.000 0.461 150 R N -0.253 120.297 120.500 0.082 0.000 2.062 150 R HA -0.017 4.322 4.340 -0.000 0.000 0.231 150 R C 2.296 178.737 176.300 0.236 0.000 1.136 150 R CA 1.304 57.484 56.100 0.133 0.000 0.948 150 R CB -0.422 29.935 30.300 0.094 0.000 0.845 150 R HN 0.376 nan 8.270 nan 0.000 0.430 151 L N 0.448 121.816 121.223 0.241 0.000 2.261 151 L HA -0.130 4.210 4.340 -0.000 0.000 0.216 151 L C 2.373 179.274 176.870 0.051 0.000 1.114 151 L CA 0.816 55.736 54.840 0.134 0.000 0.777 151 L CB -0.416 41.680 42.059 0.062 0.000 0.910 151 L HN 0.273 nan 8.230 nan 0.000 0.440 152 A N -0.706 122.141 122.820 0.044 0.000 2.172 152 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 152 A C 2.083 179.680 177.584 0.022 0.000 1.154 152 A CA 0.924 52.970 52.037 0.014 0.000 0.701 152 A CB -0.201 18.801 19.000 0.004 0.000 0.789 152 A HN 0.315 nan 8.150 nan 0.000 0.465 153 E N 0.095 120.324 120.200 0.048 0.000 2.158 153 E HA 0.004 4.354 4.350 -0.000 0.000 0.191 153 E C 0.472 177.092 176.600 0.034 0.000 0.982 153 E CA 0.211 56.638 56.400 0.045 0.000 0.823 153 E CB -0.264 29.479 29.700 0.071 0.000 0.766 153 E HN 0.670 nan 8.360 nan 0.000 0.468 154 I N 4.658 125.247 120.570 0.031 0.000 2.662 154 I HA -0.083 4.087 4.170 -0.000 0.000 0.285 154 I C -0.868 175.250 176.117 0.001 0.000 1.161 154 I CA -0.931 60.374 61.300 0.009 0.000 1.415 154 I CB 0.352 38.341 38.000 -0.018 0.000 1.385 154 I HN -0.059 nan 8.210 nan 0.000 0.552 155 P HA -0.234 nan 4.420 nan 0.000 0.215 155 P C 0.473 177.772 177.300 -0.002 0.000 1.163 155 P CA 1.928 65.029 63.100 0.001 0.000 0.894 155 P CB -0.204 31.497 31.700 0.002 0.000 0.791 156 N N -0.970 117.727 118.700 -0.006 0.000 2.322 156 N HA 0.195 4.935 4.740 -0.000 0.000 0.216 156 N C 0.266 175.771 175.510 -0.010 0.000 1.144 156 N CA -0.274 52.773 53.050 -0.005 0.000 0.830 156 N CB -0.486 37.999 38.487 -0.003 0.000 1.034 156 N HN 0.153 nan 8.380 nan 0.000 0.484 157 I N 1.980 122.540 120.570 -0.018 0.000 2.361 157 I HA 0.058 4.228 4.170 -0.000 0.000 0.282 157 I C 1.208 177.313 176.117 -0.020 0.000 1.075 157 I CA -0.733 60.547 61.300 -0.034 0.000 1.205 157 I CB 1.369 39.333 38.000 -0.059 0.000 1.406 157 I HN 0.139 nan 8.210 nan 0.000 0.481 158 V N 2.542 122.455 119.914 -0.002 0.000 2.951 158 V HA 0.438 4.558 4.120 -0.000 0.000 0.255 158 V C 0.800 176.907 176.094 0.022 0.000 1.088 158 V CA 0.831 63.139 62.300 0.014 0.000 1.109 158 V CB -0.301 31.543 31.823 0.035 0.000 0.724 158 V HN 0.664 nan 8.190 nan 0.000 0.471 159 G N -0.776 108.045 108.800 0.036 0.000 2.608 159 G HA2 0.641 4.601 3.960 -0.000 0.000 0.291 159 G HA3 0.641 4.601 3.960 -0.000 0.000 0.291 159 G C -1.894 173.036 174.900 0.050 0.000 1.425 159 G CA -0.284 44.846 45.100 0.050 0.000 0.787 159 G HN 0.421 nan 8.290 nan 0.000 0.484 160 I N 0.088 120.688 120.570 0.049 0.000 2.548 160 I HA 0.539 4.709 4.170 -0.000 0.000 0.287 160 I C -0.631 175.571 176.117 0.140 0.000 1.103 160 I CA -0.922 60.418 61.300 0.067 0.000 1.049 160 I CB 1.844 39.848 38.000 0.006 0.000 1.232 160 I HN 0.446 nan 8.210 nan 0.000 0.429 161 K N 6.186 126.700 120.400 0.190 0.000 2.284 161 K HA 0.153 4.473 4.320 -0.000 0.000 0.287 161 K C -0.801 175.927 176.600 0.212 0.000 1.081 161 K CA -0.330 56.069 56.287 0.187 0.000 0.910 161 K CB 0.515 33.033 32.500 0.030 0.000 1.088 161 K HN 0.506 nan 8.250 nan 0.000 0.478 162 D N 4.227 124.709 120.400 0.137 0.000 2.428 162 D HA 0.193 4.833 4.640 -0.000 0.000 0.221 162 D C -0.133 176.228 176.300 0.100 0.000 1.123 162 D CA -0.367 53.696 54.000 0.105 0.000 0.869 162 D CB 1.230 42.055 40.800 0.041 0.000 1.032 162 D HN 0.557 nan 8.370 nan 0.000 0.506 163 A N 2.959 125.868 122.820 0.148 0.000 2.460 163 A HA 0.091 4.411 4.320 -0.000 0.000 0.258 163 A C 1.735 179.347 177.584 0.046 0.000 1.300 163 A CA 0.277 52.384 52.037 0.117 0.000 0.913 163 A CB -0.432 18.713 19.000 0.241 0.000 1.031 163 A HN 0.572 nan 8.150 nan 0.000 0.512 164 T N -3.668 110.903 114.554 0.027 0.000 2.915 164 T HA 0.182 4.532 4.350 -0.000 0.000 0.269 164 T C 1.736 176.421 174.700 -0.024 0.000 1.071 164 T CA 1.331 63.432 62.100 0.001 0.000 1.132 164 T CB -0.476 68.392 68.868 -0.000 0.000 0.878 164 T HN 1.590 nan 8.240 nan 0.000 0.479 165 G N 1.373 110.150 108.800 -0.037 0.000 2.162 165 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 165 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 165 G C -0.079 174.787 174.900 -0.057 0.000 0.976 165 G CA 0.236 45.299 45.100 -0.061 0.000 0.655 165 G HN 0.702 nan 8.290 nan 0.000 0.533 166 D N 0.841 121.215 120.400 -0.044 0.000 2.494 166 D HA 0.470 5.109 4.640 -0.000 0.000 0.217 166 D C 1.757 178.024 176.300 -0.055 0.000 1.153 166 D CA -0.011 53.963 54.000 -0.043 0.000 0.954 166 D CB 0.772 41.555 40.800 -0.029 0.000 1.034 166 D HN 0.048 nan 8.370 nan 0.000 0.518 167 V N 5.099 124.968 119.914 -0.075 0.000 2.332 167 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 167 V C -0.691 175.356 176.094 -0.077 0.000 1.055 167 V CA 1.414 63.657 62.300 -0.096 0.000 1.038 167 V CB -1.197 30.543 31.823 -0.139 0.000 0.651 167 V HN 0.468 nan 8.190 nan 0.000 0.450 168 P HA -0.129 nan 4.420 nan 0.000 0.218 168 P C 1.803 179.078 177.300 -0.042 0.000 1.149 168 P CA 1.157 64.228 63.100 -0.049 0.000 0.817 168 P CB -0.115 31.562 31.700 -0.038 0.000 0.785 169 R N -0.207 120.271 120.500 -0.038 0.000 2.092 169 R HA -0.043 4.297 4.340 -0.000 0.000 0.231 169 R C 2.211 178.490 176.300 -0.034 0.000 1.119 169 R CA 1.765 57.847 56.100 -0.030 0.000 0.970 169 R CB -1.110 29.176 30.300 -0.023 0.000 0.864 169 R HN 0.168 nan 8.270 nan 0.000 0.440 170 G N 0.883 109.656 108.800 -0.045 0.000 2.422 170 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 170 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 170 G C 1.444 176.311 174.900 -0.055 0.000 1.140 170 G CA 0.520 45.589 45.100 -0.051 0.000 0.775 170 G HN 0.305 nan 8.290 nan 0.000 0.545 171 K N 0.562 120.928 120.400 -0.058 0.000 2.057 171 K HA 0.039 4.359 4.320 -0.000 0.000 0.207 171 K C 2.738 179.313 176.600 -0.043 0.000 1.049 171 K CA 1.256 57.510 56.287 -0.055 0.000 0.931 171 K CB -0.283 32.185 32.500 -0.054 0.000 0.714 171 K HN 0.193 nan 8.250 nan 0.000 0.440 172 A N 1.238 124.036 122.820 -0.036 0.000 1.930 172 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 172 A C 2.016 179.583 177.584 -0.028 0.000 1.175 172 A CA 1.160 53.180 52.037 -0.028 0.000 0.627 172 A CB -0.534 18.452 19.000 -0.023 0.000 0.815 172 A HN 0.394 nan 8.150 nan 0.000 0.443 173 L N 0.218 121.423 121.223 -0.030 0.000 1.994 173 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 173 L C 2.230 179.078 176.870 -0.037 0.000 1.071 173 L CA 1.970 56.793 54.840 -0.029 0.000 0.745 173 L CB -0.503 41.539 42.059 -0.029 0.000 0.892 173 L HN 0.432 nan 8.230 nan 0.000 0.431 174 I N -0.191 120.351 120.570 -0.047 0.000 2.226 174 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 174 I C 2.376 178.467 176.117 -0.043 0.000 1.100 174 I CA 1.771 63.038 61.300 -0.054 0.000 1.374 174 I CB -0.707 37.255 38.000 -0.064 0.000 1.057 174 I HN 0.487 nan 8.210 nan 0.000 0.413 175 D N 1.457 121.835 120.400 -0.037 0.000 2.117 175 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 175 D C 2.172 178.457 176.300 -0.025 0.000 0.982 175 D CA 1.580 55.562 54.000 -0.030 0.000 0.828 175 D CB 0.269 41.053 40.800 -0.027 0.000 0.967 175 D HN 0.336 nan 8.370 nan 0.000 0.464 176 A N 0.818 123.624 122.820 -0.023 0.000 1.969 176 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 176 A C 2.548 180.122 177.584 -0.018 0.000 1.169 176 A CA 0.512 52.538 52.037 -0.018 0.000 0.635 176 A CB -0.636 18.355 19.000 -0.015 0.000 0.810 176 A HN 0.337 nan 8.150 nan 0.000 0.445 177 L N -0.863 120.346 121.223 -0.023 0.000 2.275 177 L HA -0.143 4.196 4.340 -0.000 0.000 0.215 177 L C 0.256 177.112 176.870 -0.023 0.000 1.119 177 L CA 0.531 55.356 54.840 -0.024 0.000 0.790 177 L CB -0.580 41.457 42.059 -0.036 0.000 0.919 177 L HN 0.450 nan 8.230 nan 0.000 0.443 178 N N 0.303 118.988 118.700 -0.025 0.000 2.696 178 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 178 N C 1.062 176.557 175.510 -0.024 0.000 1.090 178 N CA 1.012 54.049 53.050 -0.022 0.000 0.716 178 N CB -1.615 36.863 38.487 -0.015 0.000 1.020 178 N HN 0.606 nan 8.380 nan 0.000 0.548 179 G N -0.726 108.054 108.800 -0.033 0.000 2.205 179 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.261 179 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.261 179 G C 1.025 175.905 174.900 -0.034 0.000 0.980 179 G CA 0.925 46.003 45.100 -0.037 0.000 0.632 179 G HN 0.521 nan 8.290 nan 0.000 0.533 180 K N -0.374 120.010 120.400 -0.026 0.000 2.173 180 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 180 K C 1.458 178.043 176.600 -0.026 0.000 1.046 180 K CA 1.727 58.002 56.287 -0.019 0.000 0.929 180 K CB -0.185 32.309 32.500 -0.011 0.000 0.720 180 K HN 0.802 nan 8.250 nan 0.000 0.453 181 M N -2.790 116.786 119.600 -0.041 0.000 2.520 181 M HA 0.518 4.998 4.480 -0.000 0.000 0.283 181 M C -1.384 174.859 176.300 -0.096 0.000 1.237 181 M CA -0.850 54.419 55.300 -0.052 0.000 0.885 181 M CB 2.097 34.672 32.600 -0.043 0.000 1.727 181 M HN -0.176 nan 8.290 nan 0.000 0.468 182 A N 1.643 124.382 122.820 -0.135 0.000 2.313 182 A HA 0.740 5.060 4.320 -0.000 0.000 0.261 182 A C -0.552 176.800 177.584 -0.386 0.000 1.090 182 A CA -0.591 51.276 52.037 -0.284 0.000 0.807 182 A CB 0.653 19.429 19.000 -0.373 0.000 1.055 182 A HN 0.739 nan 8.150 nan 0.000 0.492 183 V N 0.699 120.306 119.914 -0.512 0.000 2.588 183 V HA 0.466 4.586 4.120 -0.000 0.000 0.304 183 V C -1.447 174.304 176.094 -0.571 0.000 1.042 183 V CA -0.299 61.766 62.300 -0.393 0.000 0.877 183 V CB 1.267 32.970 31.823 -0.200 0.000 0.996 183 V HN 0.742 nan 8.190 nan 0.000 0.425 184 Y N 1.387 121.670 120.300 -0.029 0.000 2.446 184 Y HA 0.561 5.111 4.550 -0.000 0.000 0.345 184 Y C 0.599 176.478 175.900 -0.036 0.000 0.984 184 Y CA -0.648 57.430 58.100 -0.036 0.000 1.058 184 Y CB 2.168 40.599 38.460 -0.049 0.000 1.220 184 Y HN 0.584 nan 8.280 nan 0.000 0.455 185 S N 0.733 116.501 115.700 0.113 0.000 2.565 185 S HA 0.460 4.930 4.470 -0.000 0.000 0.276 185 S C 0.856 175.481 174.600 0.043 0.000 1.326 185 S CA 0.160 58.385 58.200 0.042 0.000 1.045 185 S CB 0.309 63.508 63.200 -0.002 0.000 0.918 185 S HN 0.982 nan 8.310 nan 0.000 0.505 186 G N 2.445 111.265 108.800 0.033 0.000 3.519 186 G HA2 0.224 4.183 3.960 -0.000 0.000 0.269 186 G HA3 0.224 4.183 3.960 -0.000 0.000 0.269 186 G C -0.508 174.400 174.900 0.014 0.000 1.028 186 G CA -0.330 44.792 45.100 0.036 0.000 0.809 186 G HN 0.691 nan 8.290 nan 0.000 0.521 187 D N -0.130 120.248 120.400 -0.036 0.000 2.420 187 D HA 0.256 4.896 4.640 -0.000 0.000 0.255 187 D C 0.718 176.936 176.300 -0.137 0.000 1.185 187 D CA -0.514 53.420 54.000 -0.111 0.000 0.904 187 D CB 0.973 41.709 40.800 -0.107 0.000 1.102 187 D HN -0.174 nan 8.370 nan 0.000 0.534 188 D N 2.239 122.539 120.400 -0.166 0.000 2.172 188 D HA -0.230 4.410 4.640 -0.000 0.000 0.196 188 D C 1.447 177.498 176.300 -0.414 0.000 0.999 188 D CA 0.960 54.783 54.000 -0.295 0.000 0.856 188 D CB 0.311 40.961 40.800 -0.249 0.000 0.934 188 D HN 0.724 nan 8.370 nan 0.000 0.453 189 E N -0.052 120.036 120.200 -0.187 0.000 2.077 189 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 189 E C 1.604 178.280 176.600 0.126 0.000 0.989 189 E CA 1.808 58.235 56.400 0.045 0.000 0.800 189 E CB 0.141 29.865 29.700 0.041 0.000 0.746 189 E HN 0.325 nan 8.360 nan 0.000 0.452 190 T N -2.917 111.621 114.554 -0.027 0.000 3.040 190 T HA 0.415 4.765 4.350 -0.000 0.000 0.250 190 T C 1.743 176.295 174.700 -0.245 0.000 1.058 190 T CA 0.303 62.315 62.100 -0.147 0.000 0.988 190 T CB 0.524 69.297 68.868 -0.158 0.000 0.993 190 T HN 0.227 nan 8.240 nan 0.000 0.519 191 A N 2.939 125.698 122.820 -0.101 0.000 1.915 191 A HA -0.144 4.175 4.320 -0.000 0.000 0.220 191 A C 2.212 179.772 177.584 -0.040 0.000 1.198 191 A CA 1.938 53.940 52.037 -0.059 0.000 0.647 191 A CB -1.563 17.428 19.000 -0.014 0.000 0.825 191 A HN 0.910 nan 8.150 nan 0.000 0.456 192 W N 0.351 121.646 121.300 -0.009 0.000 2.392 192 W HA -0.118 4.542 4.660 -0.000 0.000 0.279 192 W C 1.244 177.767 176.519 0.007 0.000 1.225 192 W CA 1.170 58.522 57.345 0.012 0.000 1.233 192 W CB -0.934 28.547 29.460 0.035 0.000 1.122 192 W HN 0.535 nan 8.180 nan 0.000 0.561 193 E N 1.007 120.600 120.200 -1.010 0.000 2.051 193 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 193 E C 2.530 178.889 176.600 -0.401 0.000 0.979 193 E CA 0.888 56.727 56.400 -0.934 0.000 0.803 193 E CB -0.539 28.552 29.700 -1.016 0.000 0.761 193 E HN 0.183 nan 8.360 nan 0.000 0.451 194 L N 0.644 121.693 121.223 -0.290 0.000 2.042 194 L HA -0.197 4.142 4.340 -0.000 0.000 0.210 194 L C 2.537 179.340 176.870 -0.112 0.000 1.076 194 L CA 1.259 55.999 54.840 -0.166 0.000 0.749 194 L CB -0.241 41.746 42.059 -0.119 0.000 0.893 194 L HN 0.287 nan 8.230 nan 0.000 0.432 195 M N -0.983 118.570 119.600 -0.078 0.000 2.175 195 M HA -0.232 4.248 4.480 -0.000 0.000 0.264 195 M C 2.212 178.500 176.300 -0.019 0.000 1.063 195 M CA 1.510 56.796 55.300 -0.024 0.000 1.119 195 M CB -0.250 32.370 32.600 0.033 0.000 1.377 195 M HN 0.247 nan 8.290 nan 0.000 0.415 196 L N -0.115 121.092 121.223 -0.027 0.000 2.141 196 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 196 L C 2.176 179.024 176.870 -0.036 0.000 1.094 196 L CA 0.897 55.734 54.840 -0.006 0.000 0.763 196 L CB -0.391 41.671 42.059 0.004 0.000 0.908 196 L HN 0.330 nan 8.230 nan 0.000 0.437 197 L N -1.065 120.115 121.223 -0.072 0.000 2.478 197 L HA 0.030 4.370 4.340 -0.000 0.000 0.223 197 L C 1.447 178.282 176.870 -0.059 0.000 1.140 197 L CA 0.910 55.708 54.840 -0.070 0.000 0.842 197 L CB 0.017 42.020 42.059 -0.094 0.000 0.953 197 L HN 0.482 nan 8.230 nan 0.000 0.452 198 G N -1.422 107.344 108.800 -0.057 0.000 2.425 198 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.177 198 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.177 198 G C 0.321 175.173 174.900 -0.080 0.000 0.999 198 G CA -0.219 44.846 45.100 -0.059 0.000 0.723 198 G HN 0.325 nan 8.290 nan 0.000 0.491 199 A N 0.712 123.480 122.820 -0.087 0.000 2.511 199 A HA 0.488 4.808 4.320 -0.000 0.000 0.242 199 A C 1.014 178.536 177.584 -0.104 0.000 1.069 199 A CA 0.773 52.739 52.037 -0.120 0.000 0.763 199 A CB 0.235 19.182 19.000 -0.089 0.000 1.001 199 A HN 0.169 nan 8.150 nan 0.000 0.498 200 D N 1.118 121.400 120.400 -0.197 0.000 2.363 200 D HA 0.241 4.881 4.640 -0.000 0.000 0.226 200 D C 0.886 177.245 176.300 0.098 0.000 1.020 200 D CA 1.673 55.612 54.000 -0.102 0.000 0.892 200 D CB 0.320 40.998 40.800 -0.203 0.000 0.900 200 D HN 0.851 nan 8.370 nan 0.000 0.531 201 G N 0.232 109.132 108.800 0.165 0.000 2.315 201 G HA2 0.142 4.102 3.960 -0.000 0.000 0.294 201 G HA3 0.142 4.102 3.960 -0.000 0.000 0.294 201 G C -1.854 173.199 174.900 0.254 0.000 1.300 201 G CA -0.855 44.404 45.100 0.265 0.000 0.843 201 G HN 0.028 nan 8.290 nan 0.000 0.527 202 N N -0.351 118.431 118.700 0.137 0.000 2.461 202 N HA 0.490 5.229 4.740 -0.000 0.000 0.284 202 N C -0.566 174.938 175.510 -0.010 0.000 1.049 202 N CA -0.702 52.390 53.050 0.070 0.000 0.889 202 N CB 1.215 39.730 38.487 0.047 0.000 1.365 202 N HN 0.476 nan 8.380 nan 0.000 0.499 203 I N 2.014 122.553 120.570 -0.050 0.000 2.227 203 I HA 0.093 4.263 4.170 -0.000 0.000 0.297 203 I C 0.606 176.683 176.117 -0.067 0.000 1.173 203 I CA -0.185 61.037 61.300 -0.130 0.000 1.356 203 I CB -0.074 37.796 38.000 -0.218 0.000 1.485 203 I HN 0.414 nan 8.210 nan 0.000 0.604 204 S N 3.411 119.090 115.700 -0.035 0.000 2.565 204 S HA 0.278 4.747 4.470 -0.000 0.000 0.274 204 S C 1.077 175.704 174.600 0.046 0.000 1.309 204 S CA -0.648 57.562 58.200 0.017 0.000 1.043 204 S CB 1.515 64.734 63.200 0.031 0.000 0.939 204 S HN 0.352 nan 8.310 nan 0.000 0.504 205 V N 4.454 124.436 119.914 0.114 0.000 2.575 205 V HA -0.034 4.086 4.120 -0.000 0.000 0.242 205 V C 2.498 178.662 176.094 0.116 0.000 1.045 205 V CA 1.696 64.062 62.300 0.111 0.000 1.065 205 V CB -1.058 30.864 31.823 0.166 0.000 0.717 205 V HN 0.934 nan 8.190 nan 0.000 0.467 206 T N 1.060 115.723 114.554 0.182 0.000 2.803 206 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 206 T C 1.977 176.779 174.700 0.169 0.000 1.052 206 T CA 1.613 63.842 62.100 0.214 0.000 1.136 206 T CB -0.406 68.685 68.868 0.372 0.000 0.864 206 T HN 0.537 nan 8.240 nan 0.000 0.467 207 A N 1.918 124.821 122.820 0.139 0.000 2.131 207 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 207 A C 2.226 179.932 177.584 0.204 0.000 1.158 207 A CA 1.140 53.251 52.037 0.124 0.000 0.665 207 A CB -0.529 18.518 19.000 0.079 0.000 0.795 207 A HN 0.419 nan 8.150 nan 0.000 0.460 208 N N -0.077 118.746 118.700 0.206 0.000 2.223 208 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 208 N C 1.448 177.148 175.510 0.317 0.000 1.016 208 N CA 1.964 55.186 53.050 0.287 0.000 0.863 208 N CB -0.135 38.450 38.487 0.164 0.000 0.983 208 N HN 0.763 nan 8.380 nan 0.000 0.429 209 I N -3.916 116.791 120.570 0.227 0.000 4.187 209 I HA 0.396 4.566 4.170 -0.000 0.000 0.326 209 I C 0.620 176.869 176.117 0.220 0.000 1.302 209 I CA 0.017 61.465 61.300 0.248 0.000 1.196 209 I CB 0.549 38.639 38.000 0.149 0.000 1.095 209 I HN -0.152 nan 8.210 nan 0.000 0.411 210 A N 2.020 124.915 122.820 0.126 0.000 3.129 210 A HA 0.566 4.886 4.320 -0.000 0.000 0.282 210 A C -1.649 175.923 177.584 -0.021 0.000 0.948 210 A CA -0.823 51.249 52.037 0.059 0.000 1.027 210 A CB -0.384 18.658 19.000 0.069 0.000 1.123 210 A HN 0.153 nan 8.150 nan 0.000 0.485 211 P HA -0.250 nan 4.420 nan 0.000 0.216 211 P C 1.356 178.557 177.300 -0.165 0.000 1.153 211 P CA 1.403 64.379 63.100 -0.207 0.000 0.858 211 P CB 0.342 31.701 31.700 -0.569 0.000 0.789 212 K N 0.026 120.311 120.400 -0.192 0.000 2.062 212 K HA -0.014 4.305 4.320 -0.000 0.000 0.205 212 K C 2.272 178.840 176.600 -0.054 0.000 1.051 212 K CA 1.266 57.481 56.287 -0.120 0.000 0.941 212 K CB -0.720 31.713 32.500 -0.112 0.000 0.719 212 K HN -0.066 nan 8.250 nan 0.000 0.440 213 A N 0.966 123.766 122.820 -0.033 0.000 1.858 213 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 213 A C 2.160 179.756 177.584 0.020 0.000 1.190 213 A CA 1.978 54.013 52.037 -0.003 0.000 0.617 213 A CB -0.664 18.340 19.000 0.007 0.000 0.827 213 A HN 0.481 nan 8.150 nan 0.000 0.443 214 M N -0.210 119.413 119.600 0.038 0.000 2.279 214 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 214 M C 2.193 178.517 176.300 0.040 0.000 1.062 214 M CA 1.888 57.229 55.300 0.068 0.000 1.099 214 M CB -0.542 32.108 32.600 0.083 0.000 1.394 214 M HN 0.378 nan 8.290 nan 0.000 0.426 215 S N 0.201 115.905 115.700 0.007 0.000 2.368 215 S HA -0.164 4.305 4.470 -0.000 0.000 0.224 215 S C 1.758 176.363 174.600 0.008 0.000 1.029 215 S CA 1.602 59.801 58.200 -0.001 0.000 0.988 215 S CB -0.395 62.787 63.200 -0.031 0.000 0.838 215 S HN 0.756 nan 8.310 nan 0.000 0.462 216 E N 0.265 120.468 120.200 0.004 0.000 2.216 216 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 216 E C 2.004 178.619 176.600 0.025 0.000 0.988 216 E CA 0.972 57.377 56.400 0.009 0.000 0.834 216 E CB -0.439 29.260 29.700 -0.001 0.000 0.772 216 E HN 0.410 nan 8.360 nan 0.000 0.479 217 V N 1.605 121.541 119.914 0.037 0.000 2.343 217 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 217 V C 2.600 178.745 176.094 0.084 0.000 1.051 217 V CA 1.753 64.091 62.300 0.062 0.000 1.036 217 V CB -0.529 31.348 31.823 0.090 0.000 0.654 217 V HN 0.492 nan 8.190 nan 0.000 0.451 218 C N -0.093 119.252 119.300 0.074 0.000 2.432 218 C HA -0.075 4.385 4.460 -0.000 0.000 0.277 218 C C 3.081 178.107 174.990 0.060 0.000 1.249 218 C CA 0.732 59.794 59.018 0.074 0.000 1.725 218 C CB -1.324 26.451 27.740 0.059 0.000 2.028 218 C HN 0.640 nan 8.230 nan 0.000 0.477 219 A N 0.558 123.404 122.820 0.043 0.000 1.859 219 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 219 A C 2.290 179.897 177.584 0.039 0.000 1.198 219 A CA 2.577 54.634 52.037 0.034 0.000 0.629 219 A CB -1.051 17.962 19.000 0.022 0.000 0.830 219 A HN 0.357 nan 8.150 nan 0.000 0.446 220 V N -0.126 119.813 119.914 0.041 0.000 2.332 220 V HA -0.290 3.829 4.120 -0.000 0.000 0.248 220 V C 3.042 179.174 176.094 0.064 0.000 1.055 220 V CA 2.199 64.525 62.300 0.044 0.000 1.038 220 V CB -1.384 30.462 31.823 0.038 0.000 0.651 220 V HN 0.663 nan 8.190 nan 0.000 0.450 221 A N -0.236 122.637 122.820 0.089 0.000 1.898 221 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 221 A C 2.181 179.810 177.584 0.074 0.000 1.181 221 A CA 1.824 53.930 52.037 0.116 0.000 0.620 221 A CB -0.546 18.552 19.000 0.162 0.000 0.819 221 A HN 0.502 nan 8.150 nan 0.000 0.442 222 I N -0.164 120.441 120.570 0.058 0.000 2.361 222 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 222 I C 2.620 178.755 176.117 0.029 0.000 1.133 222 I CA 0.959 62.281 61.300 0.037 0.000 1.413 222 I CB -0.151 37.870 38.000 0.035 0.000 1.073 222 I HN 0.354 nan 8.210 nan 0.000 0.424 223 A N -0.162 122.678 122.820 0.034 0.000 2.235 223 A HA -0.072 4.248 4.320 -0.000 0.000 0.208 223 A C 0.989 178.591 177.584 0.029 0.000 1.172 223 A CA 0.314 52.367 52.037 0.027 0.000 0.786 223 A CB -0.066 18.949 19.000 0.026 0.000 0.804 223 A HN 0.321 nan 8.150 nan 0.000 0.479 224 K N 0.148 120.571 120.400 0.038 0.000 3.117 224 K HA -0.151 4.168 4.320 -0.000 0.000 0.269 224 K C -0.625 176.003 176.600 0.047 0.000 1.098 224 K CA 1.050 57.362 56.287 0.041 0.000 0.785 224 K CB -2.125 30.390 32.500 0.025 0.000 1.242 224 K HN 0.654 nan 8.250 nan 0.000 0.491 225 D N 1.329 121.762 120.400 0.055 0.000 2.485 225 D HA 0.144 4.783 4.640 -0.000 0.000 0.221 225 D C 1.011 177.356 176.300 0.074 0.000 1.112 225 D CA -0.262 53.768 54.000 0.051 0.000 0.911 225 D CB 0.498 41.320 40.800 0.037 0.000 1.019 225 D HN 0.183 nan 8.370 nan 0.000 0.516 226 E N 2.026 122.277 120.200 0.086 0.000 2.110 226 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 226 E C 1.560 178.220 176.600 0.099 0.000 0.988 226 E CA 1.092 57.570 56.400 0.130 0.000 0.804 226 E CB 0.166 29.940 29.700 0.124 0.000 0.745 226 E HN 0.562 nan 8.360 nan 0.000 0.458 227 Q N 1.063 120.893 119.800 0.051 0.000 2.137 227 Q HA -0.144 4.196 4.340 -0.000 0.000 0.198 227 Q C 1.973 177.964 176.000 -0.014 0.000 0.960 227 Q CA 1.304 57.116 55.803 0.014 0.000 0.847 227 Q CB -0.312 28.432 28.738 0.010 0.000 0.915 227 Q HN 0.193 nan 8.270 nan 0.000 0.448 228 Q N 0.093 119.893 119.800 0.000 0.000 2.119 228 Q HA -0.050 4.289 4.340 -0.000 0.000 0.201 228 Q C 2.033 178.015 176.000 -0.030 0.000 0.972 228 Q CA 1.498 57.292 55.803 -0.014 0.000 0.847 228 Q CB -0.317 28.421 28.738 0.001 0.000 0.903 228 Q HN 0.567 nan 8.270 nan 0.000 0.433 229 A N 0.944 123.767 122.820 0.005 0.000 1.902 229 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 229 A C 1.976 179.444 177.584 -0.194 0.000 1.181 229 A CA 1.719 53.766 52.037 0.017 0.000 0.623 229 A CB -0.485 18.628 19.000 0.188 0.000 0.818 229 A HN 0.302 nan 8.150 nan 0.000 0.443 230 K N -0.673 119.556 120.400 -0.285 0.000 2.025 230 K HA -0.149 4.170 4.320 -0.000 0.000 0.207 230 K C 2.267 178.613 176.600 -0.423 0.000 1.049 230 K CA 1.998 57.907 56.287 -0.629 0.000 0.933 230 K CB -0.303 31.979 32.500 -0.363 0.000 0.714 230 K HN 0.655 nan 8.250 nan 0.000 0.438 231 T N -0.720 113.699 114.554 -0.225 0.000 2.904 231 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 231 T C 1.985 176.599 174.700 -0.143 0.000 1.059 231 T CA 0.742 62.747 62.100 -0.159 0.000 1.137 231 T CB -0.220 68.592 68.868 -0.094 0.000 0.879 231 T HN 0.130 nan 8.240 nan 0.000 0.467 232 L N 1.197 122.341 121.223 -0.132 0.000 2.044 232 L HA 0.034 4.374 4.340 -0.000 0.000 0.205 232 L C 2.912 179.712 176.870 -0.117 0.000 1.075 232 L CA 1.686 56.469 54.840 -0.093 0.000 0.747 232 L CB -0.691 41.336 42.059 -0.054 0.000 0.903 232 L HN 0.347 nan 8.230 nan 0.000 0.435 233 N N 0.283 118.870 118.700 -0.188 0.000 2.223 233 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 233 N C 1.557 176.935 175.510 -0.221 0.000 1.016 233 N CA 1.111 54.040 53.050 -0.200 0.000 0.863 233 N CB -0.022 38.208 38.487 -0.429 0.000 0.983 233 N HN 0.159 nan 8.380 nan 0.000 0.429 234 N N 0.577 119.125 118.700 -0.253 0.000 2.205 234 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 234 N C 1.269 176.698 175.510 -0.135 0.000 1.015 234 N CA 0.865 53.802 53.050 -0.189 0.000 0.862 234 N CB -0.135 38.252 38.487 -0.168 0.000 0.986 234 N HN 0.427 nan 8.380 nan 0.000 0.429 235 K N 0.616 120.946 120.400 -0.118 0.000 2.063 235 K HA -0.055 4.264 4.320 -0.000 0.000 0.208 235 K C 1.604 178.143 176.600 -0.103 0.000 1.048 235 K CA 1.021 57.256 56.287 -0.088 0.000 0.928 235 K CB -0.033 32.427 32.500 -0.067 0.000 0.713 235 K HN 0.342 nan 8.250 nan 0.000 0.442 236 I N -2.768 117.715 120.570 -0.145 0.000 3.877 236 I HA 0.281 4.450 4.170 -0.000 0.000 0.332 236 I C 1.261 177.109 176.117 -0.448 0.000 1.525 236 I CA 0.118 61.291 61.300 -0.212 0.000 1.146 236 I CB 0.189 38.098 38.000 -0.152 0.000 1.137 236 I HN -0.109 nan 8.210 nan 0.000 0.424 237 A N 2.053 124.675 122.820 -0.329 0.000 1.933 237 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 237 A C 1.837 179.321 177.584 -0.166 0.000 1.175 237 A CA 1.664 53.530 52.037 -0.286 0.000 0.628 237 A CB -0.610 18.337 19.000 -0.089 0.000 0.814 237 A HN 0.548 nan 8.150 nan 0.000 0.444 238 N N -0.178 118.460 118.700 -0.103 0.000 2.309 238 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 238 N C 1.385 176.896 175.510 0.003 0.000 1.018 238 N CA 0.800 53.838 53.050 -0.020 0.000 0.876 238 N CB -0.406 38.078 38.487 -0.005 0.000 0.972 238 N HN 0.287 nan 8.380 nan 0.000 0.434 239 L N 1.306 122.490 121.223 -0.064 0.000 2.012 239 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 239 L C 2.022 178.987 176.870 0.159 0.000 1.073 239 L CA 1.632 56.479 54.840 0.012 0.000 0.748 239 L CB -1.340 40.700 42.059 -0.030 0.000 0.891 239 L HN 0.294 nan 8.230 nan 0.000 0.431 240 H N -1.056 118.113 119.070 0.164 0.000 2.426 240 H HA -0.164 4.392 4.556 -0.000 0.000 0.298 240 H C 2.129 177.635 175.328 0.296 0.000 1.107 240 H CA 1.425 57.617 56.048 0.240 0.000 1.298 240 H CB -0.480 29.380 29.762 0.165 0.000 1.377 240 H HN 0.447 nan 8.280 nan 0.000 0.519 241 N N 0.518 119.403 118.700 0.309 0.000 2.290 241 N HA -0.077 4.663 4.740 -0.000 0.000 0.179 241 N C 1.905 177.561 175.510 0.244 0.000 1.016 241 N CA 0.353 53.549 53.050 0.244 0.000 0.871 241 N CB 0.084 38.660 38.487 0.148 0.000 0.987 241 N HN 0.312 nan 8.380 nan 0.000 0.431 242 I N 0.936 121.615 120.570 0.181 0.000 2.876 242 I HA -0.033 4.137 4.170 -0.000 0.000 0.264 242 I C 1.350 177.504 176.117 0.063 0.000 1.204 242 I CA 0.256 61.624 61.300 0.113 0.000 1.485 242 I CB 0.131 38.183 38.000 0.087 0.000 1.103 242 I HN 0.129 nan 8.210 nan 0.000 0.446 243 L N 0.167 121.438 121.223 0.080 0.000 2.622 243 L HA -0.059 4.281 4.340 -0.000 0.000 0.233 243 L C 0.462 176.975 176.870 -0.595 0.000 1.156 243 L CA 0.703 55.426 54.840 -0.196 0.000 0.866 243 L CB -0.266 41.663 42.059 -0.218 0.000 0.980 243 L HN 0.208 nan 8.230 nan 0.000 0.448 244 F N -2.603 117.342 119.950 -0.009 0.000 2.815 244 F HA 0.089 4.615 4.527 -0.000 0.000 0.323 244 F C 1.951 177.696 175.800 -0.092 0.000 1.151 244 F CA -0.612 57.369 58.000 -0.031 0.000 1.191 244 F CB -0.434 38.569 39.000 0.005 0.000 1.069 244 F HN 0.115 nan 8.300 nan 0.000 0.514 245 C N -1.205 118.045 119.300 -0.083 0.000 2.419 245 C HA 0.039 4.499 4.460 -0.000 0.000 0.283 245 C C 0.869 175.622 174.990 -0.396 0.000 1.373 245 C CA 0.419 59.273 59.018 -0.273 0.000 1.781 245 C CB -0.943 26.486 27.740 -0.518 0.000 1.886 245 C HN 0.397 nan 8.230 nan 0.000 0.520 246 E N 0.093 120.115 120.200 -0.298 0.000 2.416 246 E HA 0.361 4.710 4.350 -0.000 0.000 0.273 246 E C -0.803 175.742 176.600 -0.091 0.000 0.935 246 E CA -0.491 55.786 56.400 -0.204 0.000 0.784 246 E CB 2.108 31.659 29.700 -0.248 0.000 1.301 246 E HN 0.140 nan 8.360 nan 0.000 0.454 247 S N 1.619 117.297 115.700 -0.037 0.000 2.575 247 S HA -0.077 4.393 4.470 -0.000 0.000 0.295 247 S C 0.189 174.767 174.600 -0.037 0.000 1.267 247 S CA 0.225 58.428 58.200 0.004 0.000 1.074 247 S CB -0.143 63.062 63.200 0.008 0.000 0.829 247 S HN 0.425 nan 8.310 nan 0.000 0.497 248 N N 3.613 122.300 118.700 -0.023 0.000 2.454 248 N HA 0.102 4.842 4.740 -0.000 0.000 0.254 248 N C -1.413 174.077 175.510 -0.032 0.000 1.228 248 N CA -1.367 51.618 53.050 -0.109 0.000 0.900 248 N CB 0.591 39.032 38.487 -0.078 0.000 1.089 248 N HN 0.259 nan 8.380 nan 0.000 0.449 249 P HA 0.123 nan 4.420 nan 0.000 0.258 249 P C 0.905 178.169 177.300 -0.061 0.000 1.416 249 P CA 0.177 63.233 63.100 -0.073 0.000 0.927 249 P CB 0.071 31.747 31.700 -0.040 0.000 1.444 250 I N 1.225 121.760 120.570 -0.058 0.000 2.118 250 I HA -0.194 3.975 4.170 -0.000 0.000 0.241 250 I C -0.522 175.589 176.117 -0.010 0.000 1.070 250 I CA 1.935 63.218 61.300 -0.029 0.000 1.327 250 I CB -1.948 36.022 38.000 -0.050 0.000 1.034 250 I HN 0.080 nan 8.210 nan 0.000 0.405 251 P HA -0.144 nan 4.420 nan 0.000 0.215 251 P C 2.026 179.335 177.300 0.015 0.000 1.157 251 P CA 1.058 64.131 63.100 -0.045 0.000 0.863 251 P CB 0.008 31.611 31.700 -0.161 0.000 0.787 252 V N 0.303 120.177 119.914 -0.066 0.000 2.332 252 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 252 V C 2.148 178.256 176.094 0.023 0.000 1.055 252 V CA 1.988 64.271 62.300 -0.029 0.000 1.038 252 V CB -0.862 30.919 31.823 -0.070 0.000 0.651 252 V HN 0.032 nan 8.190 nan 0.000 0.450 253 K N -0.922 119.499 120.400 0.034 0.000 2.026 253 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 253 K C 2.028 178.661 176.600 0.056 0.000 1.048 253 K CA 2.064 58.376 56.287 0.041 0.000 0.929 253 K CB -0.607 31.925 32.500 0.055 0.000 0.713 253 K HN 0.753 nan 8.250 nan 0.000 0.439 254 W N 1.411 122.699 121.300 -0.020 0.000 2.363 254 W HA -0.180 4.480 4.660 -0.000 0.000 0.296 254 W C 1.974 178.527 176.519 0.056 0.000 1.212 254 W CA 1.562 58.911 57.345 0.007 0.000 1.260 254 W CB -0.015 29.436 29.460 -0.015 0.000 1.131 254 W HN 0.089 nan 8.180 nan 0.000 0.530 255 A N 0.414 123.291 122.820 0.095 0.000 1.865 255 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 255 A C 1.852 179.405 177.584 -0.052 0.000 1.191 255 A CA 1.608 53.668 52.037 0.038 0.000 0.623 255 A CB -1.178 17.856 19.000 0.057 0.000 0.826 255 A HN 0.180 nan 8.150 nan 0.000 0.444 256 L N -0.194 120.997 121.223 -0.053 0.000 2.042 256 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 256 L C 2.464 179.228 176.870 -0.178 0.000 1.076 256 L CA 2.285 57.066 54.840 -0.098 0.000 0.749 256 L CB -1.547 40.474 42.059 -0.063 0.000 0.893 256 L HN 0.705 nan 8.230 nan 0.000 0.432 257 H N 0.164 119.028 119.070 -0.343 0.000 2.423 257 H HA -0.106 4.450 4.556 -0.000 0.000 0.297 257 H C 1.766 176.832 175.328 -0.436 0.000 1.075 257 H CA 1.505 57.275 56.048 -0.464 0.000 1.342 257 H CB 0.418 29.720 29.762 -0.767 0.000 1.395 257 H HN 0.475 nan 8.280 nan 0.000 0.530 258 E N 0.028 120.015 120.200 -0.354 0.000 2.208 258 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 258 E C 1.901 178.364 176.600 -0.228 0.000 0.988 258 E CA 0.502 56.752 56.400 -0.251 0.000 0.828 258 E CB 0.078 29.733 29.700 -0.075 0.000 0.763 258 E HN 0.510 nan 8.360 nan 0.000 0.478 259 M N -0.407 119.061 119.600 -0.219 0.000 2.618 259 M HA 0.082 4.562 4.480 -0.000 0.000 0.240 259 M C 1.000 177.142 176.300 -0.264 0.000 1.123 259 M CA 0.414 55.593 55.300 -0.203 0.000 1.060 259 M CB 0.522 33.011 32.600 -0.185 0.000 1.535 259 M HN 0.183 nan 8.290 nan 0.000 0.507 260 G N 0.885 109.484 108.800 -0.335 0.000 2.225 260 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.267 260 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.267 260 G C 0.560 175.280 174.900 -0.300 0.000 1.024 260 G CA 0.231 45.122 45.100 -0.349 0.000 0.784 260 G HN 0.514 nan 8.290 nan 0.000 0.507 261 L N -0.838 120.206 121.223 -0.298 0.000 2.354 261 L HA 0.446 4.786 4.340 -0.000 0.000 0.212 261 L C 1.611 178.359 176.870 -0.204 0.000 1.091 261 L CA 1.033 55.704 54.840 -0.282 0.000 0.828 261 L CB -0.057 41.790 42.059 -0.354 0.000 0.973 261 L HN 0.630 nan 8.230 nan 0.000 0.461 262 I N -6.416 114.047 120.570 -0.179 0.000 3.279 262 I HA 0.481 4.651 4.170 -0.000 0.000 0.315 262 I C -1.043 175.035 176.117 -0.065 0.000 1.187 262 I CA -0.990 60.241 61.300 -0.115 0.000 0.953 262 I CB 1.995 39.941 38.000 -0.091 0.000 1.279 262 I HN -0.311 nan 8.210 nan 0.000 0.465 263 D N 0.930 121.312 120.400 -0.030 0.000 2.451 263 D HA 0.190 4.830 4.640 -0.000 0.000 0.259 263 D C 0.974 177.260 176.300 -0.023 0.000 1.201 263 D CA 0.387 54.408 54.000 0.035 0.000 1.028 263 D CB 1.880 42.677 40.800 -0.005 0.000 1.095 263 D HN 0.799 nan 8.370 nan 0.000 0.539 264 T N -2.280 112.215 114.554 -0.097 0.000 3.160 264 T HA 0.148 4.498 4.350 -0.000 0.000 0.257 264 T C 1.098 175.795 174.700 -0.005 0.000 1.147 264 T CA -0.156 61.844 62.100 -0.167 0.000 1.064 264 T CB -0.378 68.406 68.868 -0.140 0.000 0.949 264 T HN 0.355 nan 8.240 nan 0.000 0.526 265 G N 1.272 110.063 108.800 -0.016 0.000 2.265 265 G HA2 0.445 4.405 3.960 -0.000 0.000 0.240 265 G HA3 0.445 4.405 3.960 -0.000 0.000 0.240 265 G C -0.705 174.194 174.900 -0.003 0.000 1.270 265 G CA -0.347 44.748 45.100 -0.007 0.000 0.901 265 G HN 0.685 nan 8.290 nan 0.000 0.507 266 I N 1.352 121.925 120.570 0.005 0.000 2.731 266 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 266 I C -0.368 175.748 176.117 -0.002 0.000 1.399 266 I CA -0.969 60.332 61.300 0.002 0.000 1.048 266 I CB 1.506 39.520 38.000 0.024 0.000 1.345 266 I HN 0.548 nan 8.210 nan 0.000 0.425 267 R N 6.420 126.914 120.500 -0.010 0.000 2.490 267 R HA 0.553 4.893 4.340 -0.000 0.000 0.278 267 R C -0.770 175.524 176.300 -0.010 0.000 1.069 267 R CA -0.687 55.408 56.100 -0.008 0.000 1.080 267 R CB 0.962 31.257 30.300 -0.008 0.000 1.030 267 R HN 0.509 nan 8.270 nan 0.000 0.491 268 L N 3.708 124.926 121.223 -0.009 0.000 2.452 268 L HA 0.101 4.441 4.340 -0.000 0.000 0.267 268 L C -0.644 176.216 176.870 -0.016 0.000 1.188 268 L CA -1.258 53.574 54.840 -0.012 0.000 0.821 268 L CB 0.504 42.557 42.059 -0.010 0.000 1.102 268 L HN 0.544 nan 8.230 nan 0.000 0.470 269 P HA -0.079 nan 4.420 nan 0.000 0.228 269 P C 0.196 177.483 177.300 -0.021 0.000 1.151 269 P CA 0.454 63.541 63.100 -0.023 0.000 0.770 269 P CB 0.217 31.899 31.700 -0.030 0.000 0.786 270 L N 1.224 122.435 121.223 -0.020 0.000 2.439 270 L HA 0.200 4.539 4.340 -0.000 0.000 0.269 270 L C 1.143 178.004 176.870 -0.015 0.000 1.179 270 L CA 0.564 55.393 54.840 -0.019 0.000 0.828 270 L CB 0.279 42.328 42.059 -0.017 0.000 1.106 270 L HN 0.075 nan 8.230 nan 0.000 0.467 271 T N 0.543 115.086 114.554 -0.018 0.000 2.916 271 T HA 0.693 5.042 4.350 -0.000 0.000 0.292 271 T C -2.796 171.889 174.700 -0.024 0.000 1.055 271 T CA -2.017 60.070 62.100 -0.021 0.000 1.009 271 T CB 1.888 70.737 68.868 -0.032 0.000 1.118 271 T HN 0.352 nan 8.240 nan 0.000 0.497 272 P HA 0.162 nan 4.420 nan 0.000 0.269 272 P C 0.092 177.280 177.300 -0.187 0.000 1.209 272 P CA -0.653 62.423 63.100 -0.041 0.000 0.776 272 P CB 0.362 32.047 31.700 -0.025 0.000 0.876 273 L N 2.490 123.572 121.223 -0.235 0.000 2.678 273 L HA 0.003 4.343 4.340 -0.000 0.000 0.285 273 L C 0.451 177.104 176.870 -0.362 0.000 1.233 273 L CA 0.249 54.912 54.840 -0.295 0.000 0.920 273 L CB -0.723 41.125 42.059 -0.352 0.000 1.176 273 L HN 0.539 nan 8.230 nan 0.000 0.495 274 A N 4.968 127.723 122.820 -0.109 0.000 2.531 274 A HA 0.051 4.371 4.320 -0.000 0.000 0.236 274 A C 1.293 178.785 177.584 -0.155 0.000 1.062 274 A CA 0.088 52.081 52.037 -0.073 0.000 0.760 274 A CB 0.033 19.089 19.000 0.093 0.000 0.995 274 A HN 0.922 nan 8.150 nan 0.000 0.501 275 E N 1.136 121.215 120.200 -0.201 0.000 2.048 275 E HA -0.308 4.042 4.350 -0.000 0.000 0.202 275 E C 2.059 178.554 176.600 -0.175 0.000 1.021 275 E CA 2.365 58.645 56.400 -0.200 0.000 0.825 275 E CB -0.295 29.316 29.700 -0.149 0.000 0.756 275 E HN 0.905 nan 8.360 nan 0.000 0.454 276 Q N -0.811 118.853 119.800 -0.227 0.000 2.290 276 Q HA -0.222 4.118 4.340 -0.000 0.000 0.211 276 Q C 1.856 177.670 176.000 -0.310 0.000 0.991 276 Q CA 2.075 57.696 55.803 -0.304 0.000 0.893 276 Q CB -0.603 27.863 28.738 -0.453 0.000 0.913 276 Q HN 0.401 nan 8.270 nan 0.000 0.428 277 Y N 0.399 120.646 120.300 -0.087 0.000 2.448 277 Y HA 0.124 4.674 4.550 -0.000 0.000 0.289 277 Y C 2.110 177.983 175.900 -0.044 0.000 1.114 277 Y CA 0.232 58.295 58.100 -0.061 0.000 1.235 277 Y CB 0.051 38.468 38.460 -0.072 0.000 1.045 277 Y HN -0.004 nan 8.280 nan 0.000 0.554 278 R N 0.119 120.645 120.500 0.044 0.000 2.117 278 R HA -0.235 4.105 4.340 -0.000 0.000 0.243 278 R C 1.927 178.309 176.300 0.137 0.000 1.143 278 R CA 1.842 57.988 56.100 0.077 0.000 0.968 278 R CB -0.243 30.050 30.300 -0.012 0.000 0.863 278 R HN 0.254 nan 8.270 nan 0.000 0.444 279 E N 0.538 120.786 120.200 0.081 0.000 2.028 279 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 279 E C -0.838 175.810 176.600 0.080 0.000 0.984 279 E CA 0.929 57.374 56.400 0.075 0.000 0.800 279 E CB -0.765 28.959 29.700 0.039 0.000 0.758 279 E HN 0.110 nan 8.360 nan 0.000 0.448 280 P HA -0.134 nan 4.420 nan 0.000 0.218 280 P C 1.306 178.665 177.300 0.098 0.000 1.148 280 P CA 0.850 64.001 63.100 0.085 0.000 0.822 280 P CB -0.008 31.755 31.700 0.105 0.000 0.784 281 L N -0.199 121.099 121.223 0.125 0.000 2.027 281 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 281 L C 2.431 179.367 176.870 0.111 0.000 1.074 281 L CA 1.836 56.753 54.840 0.128 0.000 0.745 281 L CB -1.096 41.069 42.059 0.178 0.000 0.898 281 L HN -0.230 nan 8.230 nan 0.000 0.433 282 R N -0.672 119.899 120.500 0.118 0.000 2.081 282 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 282 R C 2.069 178.405 176.300 0.061 0.000 1.131 282 R CA 1.556 57.710 56.100 0.089 0.000 0.960 282 R CB -0.164 30.192 30.300 0.093 0.000 0.856 282 R HN 0.468 nan 8.270 nan 0.000 0.436 283 N N 0.510 119.245 118.700 0.059 0.000 2.120 283 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 283 N C 1.587 177.120 175.510 0.038 0.000 1.024 283 N CA 1.572 54.648 53.050 0.043 0.000 0.852 283 N CB -0.436 38.075 38.487 0.041 0.000 1.003 283 N HN 0.301 nan 8.380 nan 0.000 0.424 284 A N 1.309 124.158 122.820 0.047 0.000 1.908 284 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 284 A C 2.422 180.025 177.584 0.032 0.000 1.181 284 A CA 1.003 53.063 52.037 0.039 0.000 0.627 284 A CB -0.778 18.253 19.000 0.051 0.000 0.818 284 A HN 0.218 nan 8.150 nan 0.000 0.445 285 L N -0.737 120.510 121.223 0.040 0.000 2.017 285 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 285 L C 2.671 179.554 176.870 0.022 0.000 1.073 285 L CA 1.813 56.673 54.840 0.033 0.000 0.745 285 L CB -0.488 41.593 42.059 0.037 0.000 0.894 285 L HN 0.366 nan 8.230 nan 0.000 0.432 286 K N -0.134 120.279 120.400 0.022 0.000 2.002 286 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 286 K C 1.768 178.374 176.600 0.010 0.000 1.048 286 K CA 1.609 57.904 56.287 0.014 0.000 0.930 286 K CB -0.298 32.211 32.500 0.015 0.000 0.714 286 K HN 0.297 nan 8.250 nan 0.000 0.438 287 D N 0.724 121.131 120.400 0.011 0.000 2.149 287 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 287 D C 1.688 177.987 176.300 -0.001 0.000 0.990 287 D CA 1.273 55.276 54.000 0.005 0.000 0.839 287 D CB -0.080 40.724 40.800 0.006 0.000 0.948 287 D HN 0.231 nan 8.370 nan 0.000 0.460 288 A N -0.217 122.603 122.820 0.000 0.000 2.168 288 A HA 0.293 4.613 4.320 -0.000 0.000 0.215 288 A C 1.785 179.369 177.584 0.000 0.000 1.152 288 A CA 1.367 53.400 52.037 -0.006 0.000 0.716 288 A CB -0.190 18.806 19.000 -0.006 0.000 0.794 288 A HN 0.294 nan 8.150 nan 0.000 0.465 289 G N -1.190 107.614 108.800 0.006 0.000 2.132 289 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.234 289 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.234 289 G C 0.602 175.512 174.900 0.018 0.000 0.989 289 G CA 0.401 45.505 45.100 0.008 0.000 0.676 289 G HN 0.471 nan 8.290 nan 0.000 0.522 290 I N 0.166 120.749 120.570 0.022 0.000 3.228 290 I HA 0.297 4.467 4.170 -0.000 0.000 0.279 290 I C 1.513 177.637 176.117 0.013 0.000 1.221 290 I CA 1.034 62.354 61.300 0.034 0.000 1.458 290 I CB -0.056 37.972 38.000 0.046 0.000 1.105 290 I HN 0.528 nan 8.210 nan 0.000 0.445 291 I N 0.000 120.572 120.570 0.003 0.000 2.984 291 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 291 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 291 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 291 I HN 0.000 nan 8.210 nan 0.000 0.494