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 2g80_1_C DATA FIRST_RESID 18 DATA SEQUENCE NYSTYLLDIE GTVCPISFVK ETLFPYFTNK VPQLVQQDTR DSPVSNILSQ DATA SEQUENCE FHIDNKEQLQ AHILELVAKD VKDPILKQLQ GYVWAHGYES GQIKAPVYAD DATA SEQUENCE AIDFIKRKKR VFIYSSGSVK AQKLLFGYVQ DPNAPAHDSL DLNSYIDGYF DATA SEQUENCE DINTSGKKTE TQSYANILRD IGAKASEVLF LSDNPLELDA AAGVGIATGL DATA SEQUENCE ASRPGNAPVP DGQKYQVYKN FETL 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.375 175.510 -0.225 0.000 1.280 18 N CA 0.000 52.976 53.050 -0.124 0.000 0.885 18 N CB 0.000 38.511 38.487 0.040 0.000 1.341 19 Y N 0.569 120.874 120.300 0.007 0.000 2.316 19 Y HA 0.163 4.706 4.550 -0.012 0.000 0.324 19 Y C 1.815 177.612 175.900 -0.172 0.000 1.267 19 Y CA 0.061 58.051 58.100 -0.184 0.000 1.311 19 Y CB 1.356 39.533 38.460 -0.471 0.000 1.267 19 Y HN 0.594 nan 8.280 nan 0.000 0.516 20 S N -1.674 114.018 115.700 -0.013 0.000 2.517 20 S HA 0.212 4.675 4.470 -0.012 0.000 0.214 20 S C 0.287 174.895 174.600 0.014 0.000 0.991 20 S CA 0.017 58.232 58.200 0.026 0.000 0.906 20 S CB 0.075 63.292 63.200 0.029 0.000 0.789 20 S HN 0.571 nan 8.310 nan 0.000 0.513 21 T N 1.524 115.992 114.554 -0.144 0.000 2.912 21 T HA 0.615 4.958 4.350 -0.012 0.000 0.299 21 T C -1.923 172.585 174.700 -0.321 0.000 1.052 21 T CA -0.402 61.675 62.100 -0.038 0.000 0.996 21 T CB 1.366 70.266 68.868 0.054 0.000 1.070 21 T HN 0.219 nan 8.240 nan 0.000 0.465 22 Y N 1.505 121.909 120.300 0.174 0.000 2.391 22 Y HA 0.677 5.220 4.550 -0.012 0.000 0.341 22 Y C -0.608 175.433 175.900 0.235 0.000 0.965 22 Y CA -1.146 57.053 58.100 0.165 0.000 1.067 22 Y CB 1.583 40.177 38.460 0.222 0.000 1.199 22 Y HN 0.408 nan 8.280 nan 0.000 0.450 23 L N 5.015 126.446 121.223 0.347 0.000 2.313 23 L HA 0.660 4.993 4.340 -0.012 0.000 0.283 23 L C -1.538 175.619 176.870 0.478 0.000 1.013 23 L CA -0.609 54.480 54.840 0.415 0.000 0.816 23 L CB 0.901 43.153 42.059 0.322 0.000 1.236 23 L HN 0.579 nan 8.230 nan 0.000 0.419 24 L N 4.106 125.579 121.223 0.417 0.000 2.356 24 L HA 0.440 4.773 4.340 -0.012 0.000 0.277 24 L C -0.545 176.563 176.870 0.396 0.000 0.996 24 L CA -0.906 54.117 54.840 0.305 0.000 0.822 24 L CB 1.829 44.012 42.059 0.208 0.000 1.256 24 L HN 0.563 nan 8.230 nan 0.000 0.413 25 D N 1.723 122.316 120.400 0.321 0.000 2.368 25 D HA 0.201 4.834 4.640 -0.012 0.000 0.240 25 D C 0.658 177.119 176.300 0.268 0.000 1.169 25 D CA 0.197 54.366 54.000 0.282 0.000 0.906 25 D CB 1.210 42.090 40.800 0.134 0.000 1.187 25 D HN 0.358 nan 8.370 nan 0.000 0.435 26 I N 0.578 121.306 120.570 0.263 0.000 2.731 26 I HA 0.037 4.199 4.170 -0.012 0.000 0.235 26 I C 0.521 176.749 176.117 0.186 0.000 1.064 26 I CA -0.026 61.435 61.300 0.268 0.000 1.439 26 I CB -0.293 37.868 38.000 0.267 0.000 1.255 26 I HN 0.384 nan 8.210 nan 0.000 0.446 27 E N 1.488 121.778 120.200 0.150 0.000 2.328 27 E HA 0.227 4.570 4.350 -0.012 0.000 0.265 27 E C 0.671 177.341 176.600 0.117 0.000 1.057 27 E CA 0.722 57.197 56.400 0.125 0.000 0.916 27 E CB 0.317 30.079 29.700 0.103 0.000 0.993 27 E HN 0.572 nan 8.360 nan 0.000 0.446 28 G N 2.967 111.848 108.800 0.135 0.000 2.179 28 G HA2 -0.316 3.637 3.960 -0.012 0.000 0.260 28 G HA3 -0.316 3.637 3.960 -0.012 0.000 0.260 28 G C 0.881 175.858 174.900 0.129 0.000 0.977 28 G CA 0.593 45.769 45.100 0.126 0.000 0.641 28 G HN 0.582 nan 8.290 nan 0.000 0.533 29 T N -1.117 113.540 114.554 0.172 0.000 3.272 29 T HA 0.259 4.602 4.350 -0.012 0.000 0.247 29 T C 2.289 177.140 174.700 0.252 0.000 0.990 29 T CA 1.902 64.120 62.100 0.196 0.000 1.213 29 T CB -0.076 68.897 68.868 0.176 0.000 1.124 29 T HN 1.002 nan 8.240 nan 0.000 0.401 30 V N 0.007 120.090 119.914 0.281 0.000 3.431 30 V HA 0.412 4.525 4.120 -0.012 0.000 0.253 30 V C 0.840 176.988 176.094 0.091 0.000 1.184 30 V CA -0.232 62.236 62.300 0.279 0.000 1.104 30 V CB -0.675 31.362 31.823 0.357 0.000 0.799 30 V HN 0.717 nan 8.190 nan 0.000 0.462 31 C N -2.447 116.855 119.300 0.004 0.000 3.080 31 C HA 0.828 5.281 4.460 -0.012 0.000 0.307 31 C C -3.035 171.887 174.990 -0.114 0.000 1.311 31 C CA -2.490 56.328 59.018 -0.333 0.000 1.533 31 C CB 1.217 28.770 27.740 -0.311 0.000 1.970 31 C HN 0.209 nan 8.230 nan 0.000 0.467 32 P HA 0.076 nan 4.420 nan 0.000 0.264 32 P C 0.992 178.359 177.300 0.112 0.000 1.183 32 P CA 0.405 63.537 63.100 0.054 0.000 0.763 32 P CB 0.291 31.998 31.700 0.011 0.000 0.807 33 I N 2.202 122.847 120.570 0.124 0.000 2.399 33 I HA -0.283 3.880 4.170 -0.012 0.000 0.254 33 I C 1.144 177.314 176.117 0.089 0.000 1.146 33 I CA 1.785 63.146 61.300 0.101 0.000 1.412 33 I CB 0.178 38.225 38.000 0.079 0.000 1.076 33 I HN 0.252 nan 8.210 nan 0.000 0.432 34 S N -0.007 115.749 115.700 0.093 0.000 2.556 34 S HA 0.027 4.490 4.470 -0.012 0.000 0.216 34 S C 1.302 175.955 174.600 0.088 0.000 0.970 34 S CA -0.291 57.953 58.200 0.074 0.000 0.912 34 S CB -0.168 63.067 63.200 0.059 0.000 0.790 34 S HN 0.531 nan 8.310 nan 0.000 0.504 35 F N 3.041 122.982 119.950 -0.015 0.000 2.091 35 F HA -0.196 4.324 4.527 -0.011 0.000 0.299 35 F C 1.917 177.704 175.800 -0.022 0.000 1.103 35 F CA 1.420 59.396 58.000 -0.040 0.000 1.228 35 F CB -0.625 38.319 39.000 -0.093 0.000 0.984 35 F HN 0.025 nan 8.300 nan 0.000 0.477 36 V N 0.910 120.658 119.914 -0.277 0.000 2.270 36 V HA -0.300 3.812 4.120 -0.012 0.000 0.245 36 V C 2.651 178.738 176.094 -0.011 0.000 1.043 36 V CA 2.598 64.723 62.300 -0.291 0.000 1.014 36 V CB -1.282 30.520 31.823 -0.034 0.000 0.645 36 V HN 0.433 nan 8.190 nan 0.000 0.447 37 K N -0.049 120.366 120.400 0.024 0.000 2.211 37 K HA -0.060 4.253 4.320 -0.012 0.000 0.203 37 K C 1.565 178.196 176.600 0.052 0.000 1.050 37 K CA 1.648 57.950 56.287 0.026 0.000 0.945 37 K CB -0.545 31.921 32.500 -0.057 0.000 0.732 37 K HN 0.748 nan 8.250 nan 0.000 0.451 38 E N -0.729 119.478 120.200 0.012 0.000 2.473 38 E HA 0.150 4.493 4.350 -0.012 0.000 0.204 38 E C 1.005 177.610 176.600 0.008 0.000 0.994 38 E CA 0.737 57.152 56.400 0.026 0.000 0.945 38 E CB 0.977 30.695 29.700 0.029 0.000 0.990 38 E HN 0.594 nan 8.360 nan 0.000 0.493 39 T N 0.364 114.859 114.554 -0.098 0.000 3.182 39 T HA 0.142 4.485 4.350 -0.012 0.000 0.244 39 T C 1.895 176.498 174.700 -0.161 0.000 0.981 39 T CA -0.123 61.893 62.100 -0.140 0.000 1.182 39 T CB 0.017 68.763 68.868 -0.204 0.000 1.043 39 T HN -0.040 nan 8.240 nan 0.000 0.424 40 L N 0.168 121.138 121.223 -0.422 0.000 2.017 40 L HA 0.002 4.335 4.340 -0.012 0.000 0.208 40 L C 2.346 179.342 176.870 0.210 0.000 1.073 40 L CA 1.630 56.277 54.840 -0.322 0.000 0.745 40 L CB -0.567 40.951 42.059 -0.902 0.000 0.894 40 L HN 0.182 nan 8.230 nan 0.000 0.432 41 F N 0.025 120.086 119.950 0.185 0.000 2.084 41 F HA -0.093 4.427 4.527 -0.013 0.000 0.296 41 F C -0.078 175.895 175.800 0.288 0.000 1.111 41 F CA 1.470 59.664 58.000 0.324 0.000 1.224 41 F CB -1.895 37.221 39.000 0.194 0.000 0.991 41 F HN 0.044 nan 8.300 nan 0.000 0.471 42 P HA -0.256 nan 4.420 nan 0.000 0.216 42 P C 1.425 178.838 177.300 0.189 0.000 1.153 42 P CA 1.599 64.823 63.100 0.207 0.000 0.858 42 P CB -0.301 31.485 31.700 0.143 0.000 0.789 43 Y N -0.942 119.427 120.300 0.115 0.000 2.207 43 Y HA -0.240 4.305 4.550 -0.009 0.000 0.287 43 Y C 2.195 178.162 175.900 0.111 0.000 1.156 43 Y CA 1.423 59.579 58.100 0.093 0.000 1.182 43 Y CB -0.898 37.615 38.460 0.087 0.000 0.979 43 Y HN -0.135 nan 8.280 nan 0.000 0.521 44 F N 0.871 120.893 119.950 0.121 0.000 2.084 44 F HA -0.169 4.354 4.527 -0.008 0.000 0.296 44 F C 2.677 178.383 175.800 -0.156 0.000 1.111 44 F CA 2.371 60.295 58.000 -0.125 0.000 1.224 44 F CB -1.067 37.779 39.000 -0.256 0.000 0.991 44 F HN 0.133 nan 8.300 nan 0.000 0.471 45 T N -1.926 112.558 114.554 -0.117 0.000 2.915 45 T HA -0.190 4.153 4.350 -0.012 0.000 0.269 45 T C 1.772 176.317 174.700 -0.259 0.000 1.071 45 T CA 1.577 63.540 62.100 -0.228 0.000 1.132 45 T CB -0.965 67.913 68.868 0.016 0.000 0.878 45 T HN 0.399 nan 8.240 nan 0.000 0.479 46 N N 1.031 119.603 118.700 -0.214 0.000 2.188 46 N HA -0.049 4.684 4.740 -0.012 0.000 0.184 46 N C 1.876 177.208 175.510 -0.296 0.000 1.018 46 N CA 0.825 53.746 53.050 -0.215 0.000 0.858 46 N CB -0.071 38.313 38.487 -0.172 0.000 0.989 46 N HN 0.212 nan 8.380 nan 0.000 0.426 47 K N 0.060 120.208 120.400 -0.421 0.000 2.228 47 K HA 0.058 4.371 4.320 -0.012 0.000 0.202 47 K C 1.850 178.228 176.600 -0.369 0.000 1.051 47 K CA 0.255 56.303 56.287 -0.399 0.000 0.960 47 K CB -0.391 31.836 32.500 -0.455 0.000 0.743 47 K HN 0.089 nan 8.250 nan 0.000 0.458 48 V N 2.174 121.795 119.914 -0.488 0.000 2.250 48 V HA -0.241 3.872 4.120 -0.012 0.000 0.250 48 V C -0.805 175.122 176.094 -0.279 0.000 1.060 48 V CA 2.112 64.139 62.300 -0.455 0.000 1.030 48 V CB -1.325 30.158 31.823 -0.567 0.000 0.643 48 V HN 0.173 nan 8.190 nan 0.000 0.445 49 P HA -0.210 nan 4.420 nan 0.000 0.214 49 P C 1.923 179.140 177.300 -0.139 0.000 1.163 49 P CA 2.719 65.722 63.100 -0.161 0.000 0.889 49 P CB -0.182 31.435 31.700 -0.137 0.000 0.790 50 Q N -0.347 119.368 119.800 -0.142 0.000 2.167 50 Q HA -0.097 4.236 4.340 -0.012 0.000 0.202 50 Q C 2.208 178.141 176.000 -0.111 0.000 0.970 50 Q CA 1.331 57.065 55.803 -0.114 0.000 0.855 50 Q CB -1.732 26.940 28.738 -0.109 0.000 0.911 50 Q HN 0.229 nan 8.270 nan 0.000 0.438 51 L N 0.006 121.146 121.223 -0.137 0.000 2.056 51 L HA -0.156 4.177 4.340 -0.012 0.000 0.207 51 L C 2.569 179.369 176.870 -0.116 0.000 1.078 51 L CA 1.248 56.014 54.840 -0.124 0.000 0.749 51 L CB -0.321 41.651 42.059 -0.145 0.000 0.901 51 L HN 0.368 nan 8.230 nan 0.000 0.433 52 V N -0.632 119.206 119.914 -0.127 0.000 2.307 52 V HA -0.269 3.844 4.120 -0.012 0.000 0.245 52 V C 2.373 178.416 176.094 -0.085 0.000 1.045 52 V CA 1.579 63.816 62.300 -0.106 0.000 1.024 52 V CB -0.511 31.242 31.823 -0.118 0.000 0.651 52 V HN 0.473 nan 8.190 nan 0.000 0.449 53 Q N 0.369 120.118 119.800 -0.084 0.000 1.990 53 Q HA -0.127 4.206 4.340 -0.012 0.000 0.200 53 Q C 1.934 177.900 176.000 -0.058 0.000 0.980 53 Q CA 1.687 57.449 55.803 -0.067 0.000 0.832 53 Q CB -0.348 28.351 28.738 -0.066 0.000 0.897 53 Q HN 0.735 nan 8.270 nan 0.000 0.427 54 Q N 1.633 121.397 119.800 -0.060 0.000 3.254 54 Q HA 0.074 4.407 4.340 -0.012 0.000 0.315 54 Q C -0.976 174.994 176.000 -0.050 0.000 1.405 54 Q CA 0.360 56.133 55.803 -0.050 0.000 0.966 54 Q CB -0.869 27.841 28.738 -0.047 0.000 1.706 54 Q HN 0.274 nan 8.270 nan 0.000 0.525 55 D N 0.300 120.671 120.400 -0.049 0.000 2.295 55 D HA 0.334 4.967 4.640 -0.012 0.000 0.248 55 D C -0.350 175.928 176.300 -0.038 0.000 1.154 55 D CA 0.170 54.141 54.000 -0.049 0.000 0.857 55 D CB 1.290 42.061 40.800 -0.048 0.000 1.117 55 D HN 0.569 nan 8.370 nan 0.000 0.468 56 T N 2.775 117.307 114.554 -0.036 0.000 2.882 56 T HA 0.603 4.946 4.350 -0.012 0.000 0.287 56 T C 0.815 175.498 174.700 -0.028 0.000 0.992 56 T CA -0.557 61.527 62.100 -0.026 0.000 1.076 56 T CB 1.140 69.997 68.868 -0.019 0.000 0.961 56 T HN 0.693 nan 8.240 nan 0.000 0.490 57 R N 1.613 122.100 120.500 -0.021 0.000 2.491 57 R HA 0.291 4.624 4.340 -0.012 0.000 0.283 57 R C 0.558 176.847 176.300 -0.018 0.000 1.072 57 R CA -0.199 55.889 56.100 -0.020 0.000 1.048 57 R CB -0.917 29.375 30.300 -0.014 0.000 0.983 57 R HN 0.931 nan 8.270 nan 0.000 0.450 58 D N -0.150 120.237 120.400 -0.021 0.000 3.012 58 D HA -0.179 4.454 4.640 -0.012 0.000 0.222 58 D C 0.249 176.539 176.300 -0.017 0.000 1.167 58 D CA 1.703 55.693 54.000 -0.017 0.000 0.854 58 D CB -1.801 38.994 40.800 -0.009 0.000 1.107 58 D HN 0.929 nan 8.370 nan 0.000 0.421 59 S N -0.871 114.813 115.700 -0.026 0.000 2.614 59 S HA 0.428 4.891 4.470 -0.012 0.000 0.265 59 S C -1.328 173.250 174.600 -0.038 0.000 1.303 59 S CA -1.028 57.159 58.200 -0.023 0.000 1.000 59 S CB 2.052 65.233 63.200 -0.033 0.000 0.935 59 S HN -0.250 nan 8.310 nan 0.000 0.551 60 P HA -0.123 nan 4.420 nan 0.000 0.215 60 P C 1.623 178.820 177.300 -0.171 0.000 1.157 60 P CA 0.727 63.817 63.100 -0.017 0.000 0.874 60 P CB -0.119 31.656 31.700 0.125 0.000 0.790 61 V N -0.036 119.672 119.914 -0.344 0.000 2.626 61 V HA -0.198 3.915 4.120 -0.012 0.000 0.252 61 V C 2.371 178.298 176.094 -0.278 0.000 1.067 61 V CA 2.339 64.300 62.300 -0.565 0.000 1.081 61 V CB -1.310 30.052 31.823 -0.769 0.000 0.686 61 V HN 0.250 nan 8.190 nan 0.000 0.468 62 S N 0.893 116.492 115.700 -0.170 0.000 2.370 62 S HA -0.224 4.239 4.470 -0.012 0.000 0.226 62 S C 2.010 176.553 174.600 -0.095 0.000 1.033 62 S CA 2.059 60.196 58.200 -0.105 0.000 1.011 62 S CB -1.525 61.633 63.200 -0.071 0.000 0.852 62 S HN 0.802 nan 8.310 nan 0.000 0.457 63 N N 2.024 120.665 118.700 -0.098 0.000 2.104 63 N HA 0.008 4.741 4.740 -0.012 0.000 0.190 63 N C 1.952 177.394 175.510 -0.114 0.000 1.024 63 N CA 1.814 54.812 53.050 -0.087 0.000 0.853 63 N CB -0.957 37.491 38.487 -0.065 0.000 1.008 63 N HN 0.678 nan 8.380 nan 0.000 0.424 64 I N 0.061 120.546 120.570 -0.142 0.000 2.163 64 I HA -0.139 4.024 4.170 -0.012 0.000 0.240 64 I C 2.371 178.399 176.117 -0.148 0.000 1.081 64 I CA 0.880 62.085 61.300 -0.159 0.000 1.353 64 I CB -0.275 37.627 38.000 -0.163 0.000 1.054 64 I HN 0.272 nan 8.210 nan 0.000 0.407 65 L N 0.690 121.877 121.223 -0.060 0.000 2.079 65 L HA -0.216 4.117 4.340 -0.012 0.000 0.210 65 L C 2.790 179.692 176.870 0.053 0.000 1.081 65 L CA 1.702 56.597 54.840 0.092 0.000 0.752 65 L CB -0.723 41.358 42.059 0.036 0.000 0.896 65 L HN 0.394 nan 8.230 nan 0.000 0.433 66 S N -0.884 114.777 115.700 -0.065 0.000 2.419 66 S HA -0.225 4.238 4.470 -0.012 0.000 0.233 66 S C 1.734 176.147 174.600 -0.312 0.000 1.016 66 S CA 0.768 58.900 58.200 -0.114 0.000 0.974 66 S CB -0.391 62.756 63.200 -0.087 0.000 0.786 66 S HN 0.520 nan 8.310 nan 0.000 0.492 67 Q N -0.278 119.299 119.800 -0.373 0.000 2.515 67 Q HA 0.114 4.447 4.340 -0.012 0.000 0.212 67 Q C 0.831 176.401 176.000 -0.716 0.000 0.970 67 Q CA 0.614 56.053 55.803 -0.607 0.000 0.941 67 Q CB -0.364 28.143 28.738 -0.384 0.000 0.998 67 Q HN 0.638 nan 8.270 nan 0.000 0.518 68 F N -0.213 119.540 119.950 -0.328 0.000 2.456 68 F HA -0.025 4.496 4.527 -0.010 0.000 0.298 68 F C 0.515 176.246 175.800 -0.115 0.000 1.104 68 F CA 0.662 58.582 58.000 -0.134 0.000 1.435 68 F CB 0.083 39.078 39.000 -0.008 0.000 1.078 68 F HN 0.210 nan 8.300 nan 0.000 0.546 69 H N -0.589 118.557 119.070 0.127 0.000 2.826 69 H HA -0.140 4.409 4.556 -0.012 0.000 0.306 69 H C -0.204 175.143 175.328 0.033 0.000 1.235 69 H CA 0.604 56.683 56.048 0.052 0.000 1.150 69 H CB -2.345 27.430 29.762 0.020 0.000 1.409 69 H HN 0.248 nan 8.280 nan 0.000 0.420 70 I N 0.340 120.964 120.570 0.090 0.000 2.410 70 I HA 0.046 4.209 4.170 -0.012 0.000 0.286 70 I C 0.872 177.001 176.117 0.020 0.000 1.009 70 I CA -0.235 61.083 61.300 0.031 0.000 1.111 70 I CB 1.649 39.640 38.000 -0.016 0.000 1.262 70 I HN -0.076 nan 8.210 nan 0.000 0.443 71 D N 2.705 123.112 120.400 0.013 0.000 2.213 71 D HA -0.062 4.571 4.640 -0.012 0.000 0.205 71 D C 0.858 177.153 176.300 -0.009 0.000 0.961 71 D CA 0.490 54.493 54.000 0.005 0.000 0.853 71 D CB 0.117 40.921 40.800 0.007 0.000 0.967 71 D HN 0.588 nan 8.370 nan 0.000 0.496 72 N N 0.828 119.519 118.700 -0.015 0.000 2.430 72 N HA 0.016 4.749 4.740 -0.012 0.000 0.265 72 N C 0.855 176.346 175.510 -0.032 0.000 1.100 72 N CA -0.077 52.960 53.050 -0.022 0.000 0.961 72 N CB 0.910 39.383 38.487 -0.022 0.000 1.075 72 N HN 0.170 nan 8.380 nan 0.000 0.478 73 K N 2.782 123.161 120.400 -0.035 0.000 2.063 73 K HA -0.168 4.145 4.320 -0.012 0.000 0.208 73 K C 1.318 177.885 176.600 -0.055 0.000 1.048 73 K CA 1.425 57.683 56.287 -0.047 0.000 0.928 73 K CB 0.170 32.642 32.500 -0.047 0.000 0.713 73 K HN 0.647 nan 8.250 nan 0.000 0.442 74 E N 0.737 120.910 120.200 -0.047 0.000 2.077 74 E HA -0.241 4.101 4.350 -0.012 0.000 0.193 74 E C 2.243 178.816 176.600 -0.046 0.000 0.989 74 E CA 1.047 57.419 56.400 -0.047 0.000 0.800 74 E CB 0.028 29.706 29.700 -0.037 0.000 0.746 74 E HN 0.308 nan 8.360 nan 0.000 0.452 75 Q N 0.625 120.401 119.800 -0.039 0.000 2.050 75 Q HA -0.203 4.130 4.340 -0.012 0.000 0.202 75 Q C 2.359 178.335 176.000 -0.041 0.000 0.980 75 Q CA 1.088 56.870 55.803 -0.034 0.000 0.840 75 Q CB -0.053 28.666 28.738 -0.033 0.000 0.898 75 Q HN 0.191 nan 8.270 nan 0.000 0.424 76 L N 1.020 122.206 121.223 -0.063 0.000 1.989 76 L HA -0.239 4.094 4.340 -0.012 0.000 0.211 76 L C 2.414 179.192 176.870 -0.152 0.000 1.071 76 L CA 2.244 57.020 54.840 -0.106 0.000 0.749 76 L CB -0.926 41.076 42.059 -0.094 0.000 0.890 76 L HN 0.344 nan 8.230 nan 0.000 0.431 77 Q N -0.806 118.917 119.800 -0.127 0.000 2.061 77 Q HA -0.237 4.096 4.340 -0.012 0.000 0.204 77 Q C 2.116 178.042 176.000 -0.124 0.000 0.984 77 Q CA 2.086 57.803 55.803 -0.142 0.000 0.846 77 Q CB -0.253 28.415 28.738 -0.117 0.000 0.902 77 Q HN 0.680 nan 8.270 nan 0.000 0.421 78 A N -0.143 122.631 122.820 -0.078 0.000 1.902 78 A HA -0.249 4.064 4.320 -0.012 0.000 0.217 78 A C 1.801 179.361 177.584 -0.040 0.000 1.181 78 A CA 1.859 53.865 52.037 -0.050 0.000 0.623 78 A CB -0.983 18.002 19.000 -0.024 0.000 0.818 78 A HN 0.658 nan 8.150 nan 0.000 0.443 79 H N -0.020 118.965 119.070 -0.142 0.000 2.321 79 H HA -0.047 4.501 4.556 -0.013 0.000 0.300 79 H C 1.718 176.931 175.328 -0.192 0.000 1.087 79 H CA 2.052 58.007 56.048 -0.155 0.000 1.319 79 H CB -0.290 29.361 29.762 -0.185 0.000 1.379 79 H HN 0.431 nan 8.280 nan 0.000 0.501 80 I N -0.108 120.241 120.570 -0.368 0.000 2.179 80 I HA -0.277 3.886 4.170 -0.012 0.000 0.242 80 I C 2.241 178.269 176.117 -0.149 0.000 1.088 80 I CA 1.195 62.287 61.300 -0.346 0.000 1.357 80 I CB -0.258 37.555 38.000 -0.312 0.000 1.051 80 I HN 0.261 nan 8.210 nan 0.000 0.409 81 L N 0.167 121.314 121.223 -0.127 0.000 2.141 81 L HA -0.191 4.142 4.340 -0.012 0.000 0.209 81 L C 2.584 179.429 176.870 -0.042 0.000 1.094 81 L CA 1.197 56.003 54.840 -0.057 0.000 0.763 81 L CB -0.583 41.434 42.059 -0.070 0.000 0.908 81 L HN 0.344 nan 8.230 nan 0.000 0.437 82 E N 0.908 121.059 120.200 -0.083 0.000 2.047 82 E HA -0.206 4.137 4.350 -0.012 0.000 0.191 82 E C 2.379 178.936 176.600 -0.072 0.000 0.987 82 E CA 0.966 57.328 56.400 -0.065 0.000 0.799 82 E CB -0.008 29.660 29.700 -0.053 0.000 0.752 82 E HN 0.451 nan 8.360 nan 0.000 0.449 83 L N 0.524 121.657 121.223 -0.149 0.000 2.042 83 L HA -0.207 4.126 4.340 -0.012 0.000 0.210 83 L C 2.570 179.445 176.870 0.007 0.000 1.076 83 L CA 0.895 55.679 54.840 -0.093 0.000 0.749 83 L CB -0.403 41.574 42.059 -0.137 0.000 0.893 83 L HN 0.121 nan 8.230 nan 0.000 0.432 84 V N -0.140 119.807 119.914 0.055 0.000 2.307 84 V HA -0.232 3.881 4.120 -0.012 0.000 0.245 84 V C 2.714 178.841 176.094 0.055 0.000 1.045 84 V CA 1.770 64.147 62.300 0.130 0.000 1.024 84 V CB -0.805 31.174 31.823 0.261 0.000 0.651 84 V HN 0.467 nan 8.190 nan 0.000 0.449 85 A N -0.309 122.529 122.820 0.031 0.000 1.930 85 A HA -0.180 4.133 4.320 -0.012 0.000 0.217 85 A C 2.138 179.719 177.584 -0.005 0.000 1.175 85 A CA 1.580 53.623 52.037 0.010 0.000 0.627 85 A CB -0.340 18.664 19.000 0.005 0.000 0.815 85 A HN 0.552 nan 8.150 nan 0.000 0.443 86 K N -0.777 119.620 120.400 -0.005 0.000 2.444 86 K HA 0.044 4.357 4.320 -0.012 0.000 0.193 86 K C -0.182 176.414 176.600 -0.007 0.000 1.024 86 K CA 0.464 56.748 56.287 -0.004 0.000 1.077 86 K CB 0.164 32.665 32.500 0.002 0.000 0.833 86 K HN 0.373 nan 8.250 nan 0.000 0.517 87 D N 0.997 121.388 120.400 -0.015 0.000 2.705 87 D HA -0.143 4.490 4.640 -0.012 0.000 0.240 87 D C -1.331 174.971 176.300 0.003 0.000 1.137 87 D CA 0.321 54.306 54.000 -0.026 0.000 0.677 87 D CB -1.038 39.734 40.800 -0.047 0.000 1.049 87 D HN -0.122 nan 8.370 nan 0.000 0.427 88 V N 2.366 122.292 119.914 0.021 0.000 2.370 88 V HA 0.311 4.424 4.120 -0.012 0.000 0.283 88 V C 0.657 176.784 176.094 0.055 0.000 1.023 88 V CA -0.836 61.485 62.300 0.036 0.000 0.857 88 V CB 1.796 33.639 31.823 0.034 0.000 0.985 88 V HN 0.030 nan 8.190 nan 0.000 0.443 89 K N 4.104 124.540 120.400 0.059 0.000 2.312 89 K HA 0.358 4.671 4.320 -0.012 0.000 0.287 89 K C -0.444 176.200 176.600 0.073 0.000 1.062 89 K CA 0.042 56.371 56.287 0.071 0.000 0.934 89 K CB 0.860 33.401 32.500 0.067 0.000 1.027 89 K HN 0.773 nan 8.250 nan 0.000 0.478 90 D N 3.990 124.437 120.400 0.078 0.000 2.879 90 D HA 0.203 4.836 4.640 -0.012 0.000 0.236 90 D C -1.906 174.421 176.300 0.046 0.000 1.171 90 D CA -1.770 52.280 54.000 0.084 0.000 0.868 90 D CB 2.351 43.239 40.800 0.147 0.000 1.598 90 D HN 0.080 nan 8.370 nan 0.000 0.497 91 P HA -0.046 nan 4.420 nan 0.000 0.221 91 P C 1.631 178.887 177.300 -0.075 0.000 1.150 91 P CA 0.395 63.486 63.100 -0.016 0.000 0.800 91 P CB 0.713 32.404 31.700 -0.014 0.000 0.787 92 I N -0.719 119.754 120.570 -0.162 0.000 2.406 92 I HA -0.105 4.058 4.170 -0.012 0.000 0.249 92 I C 2.449 178.449 176.117 -0.196 0.000 1.122 92 I CA 0.582 61.663 61.300 -0.366 0.000 1.431 92 I CB -1.745 35.709 38.000 -0.911 0.000 1.087 92 I HN -0.057 nan 8.210 nan 0.000 0.424 93 L N 1.546 122.790 121.223 0.036 0.000 2.042 93 L HA -0.208 4.125 4.340 -0.012 0.000 0.210 93 L C 2.587 179.416 176.870 -0.069 0.000 1.076 93 L CA 1.976 56.920 54.840 0.173 0.000 0.749 93 L CB -0.792 41.378 42.059 0.185 0.000 0.893 93 L HN 0.162 nan 8.230 nan 0.000 0.432 94 K N -0.850 119.511 120.400 -0.066 0.000 2.044 94 K HA -0.261 4.052 4.320 -0.012 0.000 0.210 94 K C 2.059 178.600 176.600 -0.098 0.000 1.049 94 K CA 2.184 58.419 56.287 -0.088 0.000 0.927 94 K CB -0.211 32.284 32.500 -0.008 0.000 0.713 94 K HN 0.564 nan 8.250 nan 0.000 0.443 95 Q N 0.288 120.052 119.800 -0.061 0.000 2.084 95 Q HA -0.185 4.148 4.340 -0.012 0.000 0.202 95 Q C 2.213 178.210 176.000 -0.005 0.000 0.978 95 Q CA 1.356 57.143 55.803 -0.027 0.000 0.844 95 Q CB -0.144 28.566 28.738 -0.046 0.000 0.898 95 Q HN 0.249 nan 8.270 nan 0.000 0.426 96 L N 0.981 122.196 121.223 -0.015 0.000 2.056 96 L HA -0.206 4.127 4.340 -0.012 0.000 0.207 96 L C 2.124 179.009 176.870 0.025 0.000 1.078 96 L CA 1.794 56.682 54.840 0.081 0.000 0.749 96 L CB -0.308 41.897 42.059 0.243 0.000 0.901 96 L HN 0.163 nan 8.230 nan 0.000 0.433 97 Q N -0.959 118.579 119.800 -0.437 0.000 2.084 97 Q HA -0.127 4.206 4.340 -0.012 0.000 0.202 97 Q C 2.127 177.691 176.000 -0.726 0.000 0.978 97 Q CA 1.366 56.450 55.803 -1.198 0.000 0.844 97 Q CB -0.602 27.001 28.738 -1.891 0.000 0.898 97 Q HN 0.674 nan 8.270 nan 0.000 0.426 98 G N 0.190 108.847 108.800 -0.237 0.000 2.446 98 G HA2 -0.330 3.623 3.960 -0.012 0.000 0.217 98 G HA3 -0.330 3.623 3.960 -0.012 0.000 0.217 98 G C 1.193 176.187 174.900 0.158 0.000 1.168 98 G CA 0.996 46.142 45.100 0.076 0.000 0.771 98 G HN 0.405 nan 8.290 nan 0.000 0.551 99 Y N 1.023 121.349 120.300 0.042 0.000 2.145 99 Y HA -0.150 4.392 4.550 -0.013 0.000 0.286 99 Y C 2.880 178.912 175.900 0.219 0.000 1.145 99 Y CA 1.901 60.089 58.100 0.148 0.000 1.148 99 Y CB -0.326 38.179 38.460 0.075 0.000 0.981 99 Y HN 0.043 nan 8.280 nan 0.000 0.507 100 V N -0.563 119.495 119.914 0.240 0.000 2.261 100 V HA -0.314 3.799 4.120 -0.012 0.000 0.246 100 V C 2.179 178.404 176.094 0.220 0.000 1.047 100 V CA 2.022 64.421 62.300 0.165 0.000 1.015 100 V CB -0.842 31.063 31.823 0.137 0.000 0.642 100 V HN 0.569 nan 8.190 nan 0.000 0.446 101 W N 0.073 121.452 121.300 0.133 0.000 2.381 101 W HA -0.073 4.580 4.660 -0.012 0.000 0.301 101 W C 2.756 179.251 176.519 -0.040 0.000 1.205 101 W CA 1.354 58.672 57.345 -0.045 0.000 1.285 101 W CB -1.489 27.936 29.460 -0.058 0.000 1.133 101 W HN 0.318 nan 8.180 nan 0.000 0.521 102 A N 0.402 123.374 122.820 0.253 0.000 1.873 102 A HA -0.256 4.057 4.320 -0.012 0.000 0.218 102 A C 1.695 179.211 177.584 -0.113 0.000 1.193 102 A CA 2.333 54.414 52.037 0.073 0.000 0.629 102 A CB -1.391 17.593 19.000 -0.027 0.000 0.826 102 A HN 0.380 nan 8.150 nan 0.000 0.447 103 H N -0.818 118.174 119.070 -0.130 0.000 2.423 103 H HA 0.038 4.588 4.556 -0.011 0.000 0.297 103 H C 2.322 177.606 175.328 -0.073 0.000 1.075 103 H CA 1.232 57.194 56.048 -0.145 0.000 1.342 103 H CB -0.378 29.236 29.762 -0.247 0.000 1.395 103 H HN 0.498 nan 8.280 nan 0.000 0.530 104 G N -0.357 108.482 108.800 0.066 0.000 2.404 104 G HA2 -0.269 3.683 3.960 -0.012 0.000 0.215 104 G HA3 -0.269 3.683 3.960 -0.012 0.000 0.215 104 G C 1.066 175.821 174.900 -0.242 0.000 1.174 104 G CA 0.662 45.737 45.100 -0.042 0.000 0.780 104 G HN 0.323 nan 8.290 nan 0.000 0.537 105 Y N 1.151 121.263 120.300 -0.313 0.000 2.097 105 Y HA -0.068 4.476 4.550 -0.010 0.000 0.282 105 Y C 2.903 178.339 175.900 -0.772 0.000 1.152 105 Y CA 1.551 59.257 58.100 -0.658 0.000 1.136 105 Y CB -0.627 37.211 38.460 -1.036 0.000 0.975 105 Y HN 0.301 nan 8.280 nan 0.000 0.498 106 E N -0.391 119.538 120.200 -0.451 0.000 2.085 106 E HA -0.195 4.148 4.350 -0.012 0.000 0.194 106 E C 2.102 178.668 176.600 -0.056 0.000 0.994 106 E CA 1.778 58.057 56.400 -0.201 0.000 0.801 106 E CB -0.312 29.300 29.700 -0.147 0.000 0.743 106 E HN 0.459 nan 8.360 nan 0.000 0.453 107 S N -0.734 114.937 115.700 -0.048 0.000 2.607 107 S HA 0.127 4.590 4.470 -0.012 0.000 0.224 107 S C 1.604 176.207 174.600 0.006 0.000 0.969 107 S CA 0.334 58.536 58.200 0.004 0.000 0.927 107 S CB 0.279 63.496 63.200 0.030 0.000 0.772 107 S HN 0.421 nan 8.310 nan 0.000 0.533 108 G N 1.111 109.904 108.800 -0.011 0.000 2.168 108 G HA2 -0.340 3.613 3.960 -0.012 0.000 0.263 108 G HA3 -0.340 3.613 3.960 -0.012 0.000 0.263 108 G C 0.678 175.566 174.900 -0.020 0.000 0.977 108 G CA 0.564 45.669 45.100 0.008 0.000 0.659 108 G HN 0.567 nan 8.290 nan 0.000 0.533 109 Q N -0.547 119.225 119.800 -0.046 0.000 2.224 109 Q HA 0.172 4.505 4.340 -0.012 0.000 0.203 109 Q C 1.462 177.361 176.000 -0.167 0.000 0.970 109 Q CA 1.415 57.191 55.803 -0.044 0.000 0.865 109 Q CB 0.057 28.837 28.738 0.071 0.000 0.922 109 Q HN 0.931 nan 8.270 nan 0.000 0.445 110 I N -2.524 117.876 120.570 -0.283 0.000 2.730 110 I HA 0.530 4.693 4.170 -0.012 0.000 0.298 110 I C -1.166 174.919 176.117 -0.053 0.000 1.089 110 I CA -1.217 59.894 61.300 -0.316 0.000 1.041 110 I CB 2.228 39.782 38.000 -0.744 0.000 1.235 110 I HN -0.305 nan 8.210 nan 0.000 0.423 111 K N 3.268 123.700 120.400 0.054 0.000 2.501 111 K HA 0.733 5.046 4.320 -0.012 0.000 0.252 111 K C -1.135 175.474 176.600 0.015 0.000 0.934 111 K CA -0.786 55.574 56.287 0.121 0.000 0.797 111 K CB 2.634 35.156 32.500 0.036 0.000 1.270 111 K HN 0.826 nan 8.250 nan 0.000 0.431 112 A N 3.492 126.272 122.820 -0.066 0.000 2.354 112 A HA 0.365 4.678 4.320 -0.012 0.000 0.281 112 A C -2.233 175.003 177.584 -0.581 0.000 1.174 112 A CA -1.381 50.349 52.037 -0.511 0.000 0.828 112 A CB -0.213 18.550 19.000 -0.395 0.000 1.099 112 A HN 0.352 nan 8.150 nan 0.000 0.516 113 P HA 0.238 nan 4.420 nan 0.000 0.256 113 P C -0.674 176.270 177.300 -0.594 0.000 1.689 113 P CA 0.059 62.818 63.100 -0.569 0.000 1.124 113 P CB 0.479 31.868 31.700 -0.519 0.000 1.766 114 V N 5.365 125.021 119.914 -0.430 0.000 2.439 114 V HA 0.175 4.288 4.120 -0.012 0.000 0.282 114 V C 0.413 176.347 176.094 -0.266 0.000 1.039 114 V CA -0.653 61.443 62.300 -0.340 0.000 0.913 114 V CB -0.024 31.711 31.823 -0.146 0.000 0.983 114 V HN 0.324 nan 8.190 nan 0.000 0.460 115 Y N 2.614 122.853 120.300 -0.102 0.000 2.702 115 Y HA 0.150 4.693 4.550 -0.011 0.000 0.336 115 Y C 1.566 177.417 175.900 -0.082 0.000 1.235 115 Y CA 0.570 58.602 58.100 -0.113 0.000 1.492 115 Y CB 0.225 38.579 38.460 -0.177 0.000 1.308 115 Y HN 0.751 nan 8.280 nan 0.000 0.589 116 A N 2.373 125.244 122.820 0.085 0.000 1.917 116 A HA -0.257 4.056 4.320 -0.012 0.000 0.219 116 A C 2.018 179.626 177.584 0.039 0.000 1.182 116 A CA 2.031 54.091 52.037 0.038 0.000 0.633 116 A CB -0.705 18.308 19.000 0.023 0.000 0.819 116 A HN 0.923 nan 8.150 nan 0.000 0.448 117 D N -0.020 120.394 120.400 0.024 0.000 2.219 117 D HA 0.004 4.637 4.640 -0.012 0.000 0.205 117 D C 1.838 178.195 176.300 0.094 0.000 0.970 117 D CA 1.262 55.276 54.000 0.023 0.000 0.851 117 D CB -0.380 40.389 40.800 -0.051 0.000 0.943 117 D HN 0.404 nan 8.370 nan 0.000 0.488 118 A N 1.125 123.985 122.820 0.066 0.000 1.929 118 A HA 0.008 4.321 4.320 -0.012 0.000 0.216 118 A C 2.493 180.224 177.584 0.244 0.000 1.176 118 A CA 0.601 52.768 52.037 0.216 0.000 0.628 118 A CB -0.628 18.476 19.000 0.174 0.000 0.816 118 A HN 0.222 nan 8.150 nan 0.000 0.444 119 I N 0.223 120.874 120.570 0.134 0.000 2.099 119 I HA -0.278 3.885 4.170 -0.012 0.000 0.239 119 I C 1.941 178.059 176.117 0.000 0.000 1.066 119 I CA 1.683 63.020 61.300 0.062 0.000 1.324 119 I CB -0.537 37.474 38.000 0.018 0.000 1.037 119 I HN 0.254 nan 8.210 nan 0.000 0.401 120 D N 0.594 121.005 120.400 0.019 0.000 2.123 120 D HA -0.238 4.395 4.640 -0.012 0.000 0.196 120 D C 1.920 178.211 176.300 -0.015 0.000 0.992 120 D CA 1.389 55.377 54.000 -0.021 0.000 0.833 120 D CB -0.506 40.304 40.800 0.016 0.000 0.954 120 D HN 0.293 nan 8.370 nan 0.000 0.455 121 F N 1.430 121.352 119.950 -0.046 0.000 2.046 121 F HA -0.175 4.345 4.527 -0.012 0.000 0.297 121 F C 2.300 178.009 175.800 -0.153 0.000 1.123 121 F CA 1.263 59.220 58.000 -0.072 0.000 1.199 121 F CB -0.391 38.646 39.000 0.062 0.000 0.972 121 F HN -0.157 nan 8.300 nan 0.000 0.474 122 I N 0.559 121.169 120.570 0.066 0.000 2.194 122 I HA -0.372 3.791 4.170 -0.012 0.000 0.246 122 I C 2.078 178.015 176.117 -0.301 0.000 1.093 122 I CA 1.804 63.048 61.300 -0.095 0.000 1.355 122 I CB -0.529 37.470 38.000 -0.001 0.000 1.046 122 I HN 0.159 nan 8.210 nan 0.000 0.413 123 K N -0.043 120.092 120.400 -0.442 0.000 2.504 123 K HA -0.076 4.237 4.320 -0.012 0.000 0.195 123 K C 1.874 178.261 176.600 -0.356 0.000 1.036 123 K CA 0.472 56.328 56.287 -0.720 0.000 0.984 123 K CB 0.006 32.020 32.500 -0.810 0.000 0.788 123 K HN 0.236 nan 8.250 nan 0.000 0.488 124 R N 0.330 120.638 120.500 -0.320 0.000 2.476 124 R HA 0.077 4.410 4.340 -0.012 0.000 0.276 124 R C -0.532 175.593 176.300 -0.293 0.000 0.941 124 R CA 0.033 55.975 56.100 -0.263 0.000 1.088 124 R CB 0.602 30.736 30.300 -0.277 0.000 1.216 124 R HN -0.163 nan 8.270 nan 0.000 0.533 125 K N 0.689 120.878 120.400 -0.351 0.000 2.221 125 K HA 0.148 4.461 4.320 -0.012 0.000 0.258 125 K C -0.073 176.463 176.600 -0.107 0.000 0.944 125 K CA -0.445 55.667 56.287 -0.291 0.000 0.823 125 K CB 1.964 34.139 32.500 -0.542 0.000 1.113 125 K HN -0.131 nan 8.250 nan 0.000 0.431 126 K N 1.826 122.217 120.400 -0.016 0.000 2.057 126 K HA -0.074 4.239 4.320 -0.012 0.000 0.207 126 K C -0.149 176.453 176.600 0.004 0.000 1.049 126 K CA 1.439 57.731 56.287 0.008 0.000 0.931 126 K CB 0.333 32.855 32.500 0.036 0.000 0.714 126 K HN 0.344 nan 8.250 nan 0.000 0.440 127 R N 0.910 121.449 120.500 0.064 0.000 2.422 127 R HA 0.300 4.633 4.340 -0.012 0.000 0.307 127 R C -1.599 174.749 176.300 0.080 0.000 1.004 127 R CA -0.527 55.609 56.100 0.060 0.000 0.882 127 R CB 2.245 32.691 30.300 0.243 0.000 1.164 127 R HN -0.100 nan 8.270 nan 0.000 0.489 128 V N 4.485 124.278 119.914 -0.203 0.000 2.448 128 V HA 0.546 4.659 4.120 -0.012 0.000 0.295 128 V C -0.704 175.106 176.094 -0.474 0.000 1.025 128 V CA -0.682 61.531 62.300 -0.145 0.000 0.859 128 V CB 1.268 32.992 31.823 -0.166 0.000 0.988 128 V HN 0.506 nan 8.190 nan 0.000 0.431 129 F N 4.410 124.384 119.950 0.041 0.000 2.551 129 F HA 0.660 5.179 4.527 -0.012 0.000 0.316 129 F C -0.180 175.683 175.800 0.105 0.000 1.089 129 F CA -0.854 57.171 58.000 0.040 0.000 0.915 129 F CB 1.941 41.060 39.000 0.198 0.000 1.186 129 F HN 0.190 nan 8.300 nan 0.000 0.456 130 I N 2.870 123.583 120.570 0.239 0.000 2.460 130 I HA 0.259 4.422 4.170 -0.012 0.000 0.298 130 I C -1.194 175.264 176.117 0.569 0.000 0.989 130 I CA -0.982 60.515 61.300 0.329 0.000 1.173 130 I CB 1.440 39.594 38.000 0.257 0.000 1.338 130 I HN 0.506 nan 8.210 nan 0.000 0.456 131 Y N 4.859 125.392 120.300 0.389 0.000 2.349 131 Y HA 0.560 5.103 4.550 -0.012 0.000 0.324 131 Y C -0.475 175.614 175.900 0.315 0.000 1.005 131 Y CA -0.784 57.523 58.100 0.345 0.000 1.240 131 Y CB 1.482 40.076 38.460 0.224 0.000 1.117 131 Y HN 0.638 nan 8.280 nan 0.000 0.463 132 S N 1.949 117.790 115.700 0.236 0.000 2.661 132 S HA 0.492 4.955 4.470 -0.012 0.000 0.285 132 S C 0.565 175.183 174.600 0.029 0.000 1.138 132 S CA 0.002 58.260 58.200 0.096 0.000 0.855 132 S CB 1.238 64.568 63.200 0.216 0.000 1.136 132 S HN 0.673 nan 8.310 nan 0.000 0.484 133 S N 1.136 116.851 115.700 0.025 0.000 2.436 133 S HA 0.204 4.667 4.470 -0.012 0.000 0.228 133 S C 1.143 175.815 174.600 0.121 0.000 1.014 133 S CA 0.344 58.573 58.200 0.049 0.000 0.950 133 S CB -0.955 62.265 63.200 0.034 0.000 0.784 133 S HN 0.982 nan 8.310 nan 0.000 0.504 134 G N 2.144 111.033 108.800 0.148 0.000 2.614 134 G HA2 0.388 4.341 3.960 -0.012 0.000 0.239 134 G HA3 0.388 4.341 3.960 -0.012 0.000 0.239 134 G C 0.033 175.039 174.900 0.176 0.000 1.240 134 G CA -0.016 45.191 45.100 0.179 0.000 0.842 134 G HN 0.614 nan 8.290 nan 0.000 0.584 135 S N -0.371 115.435 115.700 0.176 0.000 2.572 135 S HA 0.101 4.564 4.470 -0.012 0.000 0.279 135 S C 1.750 176.421 174.600 0.119 0.000 1.341 135 S CA -0.118 58.169 58.200 0.146 0.000 1.043 135 S CB 1.388 64.669 63.200 0.134 0.000 0.887 135 S HN 1.484 nan 8.310 nan 0.000 0.516 136 V N 1.104 121.077 119.914 0.098 0.000 2.380 136 V HA -0.216 3.897 4.120 -0.012 0.000 0.251 136 V C 2.418 178.444 176.094 -0.113 0.000 1.063 136 V CA 2.118 64.436 62.300 0.030 0.000 1.055 136 V CB -1.322 30.533 31.823 0.053 0.000 0.657 136 V HN 1.017 nan 8.190 nan 0.000 0.455 137 K N 0.991 121.372 120.400 -0.031 0.000 2.057 137 K HA -0.092 4.221 4.320 -0.012 0.000 0.207 137 K C 2.270 178.877 176.600 0.011 0.000 1.049 137 K CA 1.607 57.877 56.287 -0.028 0.000 0.931 137 K CB -0.479 32.045 32.500 0.039 0.000 0.714 137 K HN 0.575 nan 8.250 nan 0.000 0.440 138 A N 1.106 123.982 122.820 0.093 0.000 1.898 138 A HA -0.194 4.119 4.320 -0.012 0.000 0.216 138 A C 2.012 179.613 177.584 0.029 0.000 1.181 138 A CA 1.383 53.501 52.037 0.135 0.000 0.620 138 A CB -0.487 18.629 19.000 0.194 0.000 0.819 138 A HN 0.458 nan 8.150 nan 0.000 0.442 139 Q N -0.581 119.235 119.800 0.027 0.000 2.061 139 Q HA -0.221 4.112 4.340 -0.012 0.000 0.204 139 Q C 2.205 178.216 176.000 0.018 0.000 0.984 139 Q CA 1.885 57.748 55.803 0.100 0.000 0.846 139 Q CB -0.220 28.663 28.738 0.242 0.000 0.902 139 Q HN 0.723 nan 8.270 nan 0.000 0.421 140 K N 0.916 121.081 120.400 -0.393 0.000 2.057 140 K HA -0.143 4.170 4.320 -0.012 0.000 0.207 140 K C 2.032 178.576 176.600 -0.094 0.000 1.049 140 K CA 0.870 56.893 56.287 -0.440 0.000 0.931 140 K CB -0.063 32.050 32.500 -0.644 0.000 0.714 140 K HN 0.118 nan 8.250 nan 0.000 0.440 141 L N 1.047 122.215 121.223 -0.092 0.000 2.012 141 L HA -0.226 4.107 4.340 -0.012 0.000 0.210 141 L C 2.546 179.150 176.870 -0.444 0.000 1.073 141 L CA 1.114 55.877 54.840 -0.128 0.000 0.748 141 L CB -0.486 41.584 42.059 0.019 0.000 0.891 141 L HN 0.315 nan 8.230 nan 0.000 0.431 142 L N -0.876 120.123 121.223 -0.372 0.000 2.013 142 L HA -0.274 4.059 4.340 -0.012 0.000 0.212 142 L C 2.308 178.908 176.870 -0.449 0.000 1.073 142 L CA 1.744 56.315 54.840 -0.447 0.000 0.753 142 L CB -0.234 41.627 42.059 -0.329 0.000 0.890 142 L HN 0.068 nan 8.230 nan 0.000 0.432 143 F N -0.396 119.509 119.950 -0.075 0.000 2.604 143 F HA 0.041 4.561 4.527 -0.011 0.000 0.298 143 F C 2.250 177.994 175.800 -0.094 0.000 1.131 143 F CA 0.837 58.825 58.000 -0.020 0.000 1.457 143 F CB -0.654 38.418 39.000 0.120 0.000 1.095 143 F HN 0.120 nan 8.300 nan 0.000 0.574 144 G N -2.162 106.592 108.800 -0.078 0.000 2.880 144 G HA2 -0.088 3.865 3.960 -0.012 0.000 0.209 144 G HA3 -0.088 3.865 3.960 -0.012 0.000 0.209 144 G C -0.104 174.370 174.900 -0.710 0.000 1.157 144 G CA 0.257 45.150 45.100 -0.345 0.000 0.779 144 G HN 0.389 nan 8.290 nan 0.000 0.539 145 Y N 0.058 120.215 120.300 -0.239 0.000 2.512 145 Y HA 0.376 4.920 4.550 -0.011 0.000 0.326 145 Y C -0.296 175.510 175.900 -0.157 0.000 1.008 145 Y CA -0.908 57.079 58.100 -0.187 0.000 1.139 145 Y CB 0.919 39.238 38.460 -0.236 0.000 1.137 145 Y HN -0.160 nan 8.280 nan 0.000 0.630 146 V N 1.637 121.523 119.914 -0.046 0.000 2.461 146 V HA 0.122 4.235 4.120 -0.012 0.000 0.275 146 V C 0.395 176.460 176.094 -0.048 0.000 1.047 146 V CA -0.661 61.590 62.300 -0.081 0.000 0.955 146 V CB 1.527 33.314 31.823 -0.060 0.000 0.988 146 V HN 0.525 nan 8.190 nan 0.000 0.471 147 Q N 3.176 122.927 119.800 -0.082 0.000 2.286 147 Q HA -0.038 4.295 4.340 -0.012 0.000 0.290 147 Q C -0.175 175.797 176.000 -0.046 0.000 1.049 147 Q CA -0.090 55.676 55.803 -0.062 0.000 0.923 147 Q CB 0.470 29.140 28.738 -0.114 0.000 1.183 147 Q HN 0.765 nan 8.270 nan 0.000 0.383 148 D N 5.785 126.179 120.400 -0.010 0.000 2.325 148 D HA 0.117 4.750 4.640 -0.012 0.000 0.251 148 D C -1.877 174.422 176.300 -0.001 0.000 1.196 148 D CA -2.243 51.758 54.000 0.001 0.000 0.866 148 D CB 1.446 42.262 40.800 0.026 0.000 1.101 148 D HN 0.391 nan 8.370 nan 0.000 0.476 149 P HA -0.089 nan 4.420 nan 0.000 0.219 149 P C 0.643 177.947 177.300 0.007 0.000 1.146 149 P CA 0.809 63.904 63.100 -0.007 0.000 0.808 149 P CB 0.324 32.021 31.700 -0.006 0.000 0.779 150 N N -0.836 117.870 118.700 0.010 0.000 2.412 150 N HA 0.135 4.868 4.740 -0.012 0.000 0.184 150 N C 0.487 176.014 175.510 0.029 0.000 1.101 150 N CA 0.560 53.617 53.050 0.013 0.000 0.881 150 N CB 0.346 38.834 38.487 0.003 0.000 0.969 150 N HN 0.061 nan 8.380 nan 0.000 0.459 151 A N 0.443 123.296 122.820 0.054 0.000 3.411 151 A HA 0.357 4.670 4.320 -0.012 0.000 0.238 151 A C -2.106 175.563 177.584 0.142 0.000 1.140 151 A CA -0.657 51.459 52.037 0.131 0.000 0.980 151 A CB 0.584 19.643 19.000 0.098 0.000 1.371 151 A HN -0.157 nan 8.150 nan 0.000 0.700 152 P HA -0.158 nan 4.420 nan 0.000 0.215 152 P C 1.606 178.898 177.300 -0.013 0.000 1.153 152 P CA 2.073 65.184 63.100 0.018 0.000 0.853 152 P CB 0.281 31.979 31.700 -0.004 0.000 0.788 153 A N -1.867 120.918 122.820 -0.058 0.000 2.209 153 A HA -0.075 4.238 4.320 -0.012 0.000 0.212 153 A C 1.161 178.505 177.584 -0.399 0.000 1.158 153 A CA 0.834 52.738 52.037 -0.221 0.000 0.742 153 A CB -0.924 17.902 19.000 -0.290 0.000 0.790 153 A HN 0.227 nan 8.150 nan 0.000 0.472 154 H N -0.247 118.828 119.070 0.009 0.000 3.164 154 H HA 0.201 4.751 4.556 -0.011 0.000 0.252 154 H C -0.691 174.648 175.328 0.019 0.000 1.619 154 H CA -0.938 55.118 56.048 0.013 0.000 1.642 154 H CB -0.180 29.588 29.762 0.009 0.000 1.612 154 H HN 0.186 nan 8.280 nan 0.000 0.951 155 D N 1.142 121.637 120.400 0.157 0.000 2.506 155 D HA -0.010 4.623 4.640 -0.012 0.000 0.234 155 D C 0.498 176.843 176.300 0.074 0.000 1.143 155 D CA 0.203 54.260 54.000 0.095 0.000 0.871 155 D CB 0.504 41.349 40.800 0.075 0.000 1.190 155 D HN 0.419 nan 8.370 nan 0.000 0.459 156 S N 1.267 117.011 115.700 0.073 0.000 2.624 156 S HA 0.450 4.913 4.470 -0.012 0.000 0.263 156 S C 0.211 174.819 174.600 0.014 0.000 1.287 156 S CA -0.831 57.401 58.200 0.054 0.000 0.990 156 S CB 0.683 63.951 63.200 0.113 0.000 0.950 156 S HN 0.356 nan 8.310 nan 0.000 0.561 157 L N 0.911 122.128 121.223 -0.010 0.000 2.325 157 L HA 0.506 4.839 4.340 -0.012 0.000 0.278 157 L C -0.390 176.444 176.870 -0.061 0.000 1.023 157 L CA -0.829 54.000 54.840 -0.018 0.000 0.811 157 L CB 1.329 43.392 42.059 0.007 0.000 1.249 157 L HN 0.653 nan 8.230 nan 0.000 0.431 158 D N 2.819 123.180 120.400 -0.065 0.000 2.373 158 D HA 0.294 4.927 4.640 -0.012 0.000 0.227 158 D C 0.206 176.533 176.300 0.045 0.000 1.091 158 D CA -0.171 53.767 54.000 -0.103 0.000 0.840 158 D CB 1.376 42.080 40.800 -0.161 0.000 1.060 158 D HN 0.409 nan 8.370 nan 0.000 0.502 159 L N 3.353 124.646 121.223 0.118 0.000 2.667 159 L HA 0.152 4.484 4.340 -0.012 0.000 0.232 159 L C 1.579 178.575 176.870 0.210 0.000 1.138 159 L CA -0.283 54.724 54.840 0.278 0.000 0.921 159 L CB -0.040 42.186 42.059 0.279 0.000 1.180 159 L HN 0.250 nan 8.230 nan 0.000 0.487 160 N N 0.745 119.503 118.700 0.096 0.000 2.205 160 N HA -0.164 4.569 4.740 -0.012 0.000 0.186 160 N C 2.059 177.546 175.510 -0.038 0.000 1.015 160 N CA 1.755 54.847 53.050 0.070 0.000 0.862 160 N CB -0.056 38.461 38.487 0.050 0.000 0.986 160 N HN 0.383 nan 8.380 nan 0.000 0.429 161 S N -0.582 115.021 115.700 -0.162 0.000 2.481 161 S HA -0.053 4.410 4.470 -0.012 0.000 0.231 161 S C 1.494 175.858 174.600 -0.393 0.000 0.996 161 S CA 0.418 58.432 58.200 -0.310 0.000 0.942 161 S CB -0.446 62.502 63.200 -0.420 0.000 0.768 161 S HN 0.318 nan 8.310 nan 0.000 0.520 162 Y N 1.164 121.400 120.300 -0.106 0.000 2.500 162 Y HA 0.485 5.028 4.550 -0.012 0.000 0.270 162 Y C 0.791 176.556 175.900 -0.226 0.000 1.134 162 Y CA -0.725 57.288 58.100 -0.144 0.000 1.293 162 Y CB -0.095 38.294 38.460 -0.118 0.000 1.063 162 Y HN 0.244 nan 8.280 nan 0.000 0.534 163 I N 0.755 121.236 120.570 -0.148 0.000 2.359 163 I HA 0.096 4.259 4.170 -0.012 0.000 0.294 163 I C 0.382 176.215 176.117 -0.473 0.000 0.987 163 I CA -0.172 60.899 61.300 -0.382 0.000 1.225 163 I CB 1.532 39.234 38.000 -0.497 0.000 1.366 163 I HN 0.105 nan 8.210 nan 0.000 0.466 164 D N 4.327 124.296 120.400 -0.719 0.000 2.327 164 D HA 0.192 4.825 4.640 -0.012 0.000 0.205 164 D C 0.679 176.596 176.300 -0.639 0.000 0.989 164 D CA 0.446 54.001 54.000 -0.743 0.000 0.873 164 D CB 1.146 41.348 40.800 -0.996 0.000 0.955 164 D HN 0.740 nan 8.370 nan 0.000 0.515 165 G N -0.248 108.095 108.800 -0.762 0.000 2.489 165 G HA2 0.424 4.377 3.960 -0.012 0.000 0.291 165 G HA3 0.424 4.377 3.960 -0.012 0.000 0.291 165 G C -2.177 172.430 174.900 -0.489 0.000 1.487 165 G CA -0.828 44.087 45.100 -0.308 0.000 0.795 165 G HN -0.040 nan 8.290 nan 0.000 0.513 166 Y N -0.806 119.377 120.300 -0.194 0.000 2.477 166 Y HA 0.773 5.316 4.550 -0.011 0.000 0.347 166 Y C -0.638 175.025 175.900 -0.395 0.000 0.981 166 Y CA -0.854 57.182 58.100 -0.107 0.000 1.033 166 Y CB 2.465 40.922 38.460 -0.005 0.000 1.245 166 Y HN 0.466 nan 8.280 nan 0.000 0.455 167 F N 1.676 121.832 119.950 0.343 0.000 2.576 167 F HA 0.499 5.019 4.527 -0.012 0.000 0.313 167 F C -0.453 175.581 175.800 0.390 0.000 1.078 167 F CA -0.889 57.259 58.000 0.247 0.000 0.921 167 F CB 2.011 41.020 39.000 0.015 0.000 1.232 167 F HN 0.579 nan 8.300 nan 0.000 0.459 168 D N 0.232 120.927 120.400 0.492 0.000 2.714 168 D HA 0.392 5.025 4.640 -0.012 0.000 0.278 168 D C 0.556 177.075 176.300 0.365 0.000 1.102 168 D CA -0.578 53.656 54.000 0.390 0.000 1.108 168 D CB 0.535 41.482 40.800 0.245 0.000 1.444 168 D HN 0.386 nan 8.370 nan 0.000 0.568 169 I N -0.153 120.557 120.570 0.235 0.000 2.394 169 I HA -0.161 4.002 4.170 -0.012 0.000 0.251 169 I C 1.633 177.831 176.117 0.135 0.000 1.136 169 I CA 0.934 62.337 61.300 0.173 0.000 1.425 169 I CB -0.550 37.513 38.000 0.105 0.000 1.079 169 I HN 0.358 nan 8.210 nan 0.000 0.425 170 N N -0.007 118.769 118.700 0.128 0.000 2.142 170 N HA -0.166 4.567 4.740 -0.012 0.000 0.186 170 N C 1.870 177.439 175.510 0.099 0.000 1.023 170 N CA 1.829 54.938 53.050 0.098 0.000 0.852 170 N CB -0.071 38.468 38.487 0.087 0.000 0.998 170 N HN 0.433 nan 8.380 nan 0.000 0.424 171 T N -2.840 111.795 114.554 0.134 0.000 2.942 171 T HA 0.111 4.454 4.350 -0.012 0.000 0.265 171 T C 1.730 176.496 174.700 0.111 0.000 1.062 171 T CA 1.002 63.185 62.100 0.139 0.000 1.139 171 T CB 0.068 69.056 68.868 0.200 0.000 0.883 171 T HN -0.033 nan 8.240 nan 0.000 0.468 172 S N -0.307 115.448 115.700 0.092 0.000 2.619 172 S HA 0.621 5.084 4.470 -0.012 0.000 0.238 172 S C 0.928 175.497 174.600 -0.053 0.000 1.068 172 S CA -0.084 58.079 58.200 -0.060 0.000 0.926 172 S CB 0.937 63.959 63.200 -0.296 0.000 0.864 172 S HN 1.111 nan 8.310 nan 0.000 0.493 173 G N 1.772 110.603 108.800 0.051 0.000 2.434 173 G HA2 -0.025 3.927 3.960 -0.012 0.000 0.671 173 G HA3 -0.025 3.927 3.960 -0.012 0.000 0.671 173 G C -1.480 173.480 174.900 0.100 0.000 1.280 173 G CA -1.177 43.954 45.100 0.051 0.000 0.975 173 G HN 0.193 nan 8.290 nan 0.000 0.510 174 K N 0.396 120.838 120.400 0.070 0.000 2.436 174 K HA 0.209 4.522 4.320 -0.012 0.000 0.275 174 K C 1.337 177.990 176.600 0.089 0.000 0.999 174 K CA 0.177 56.505 56.287 0.068 0.000 0.980 174 K CB 0.764 33.299 32.500 0.058 0.000 0.919 174 K HN 0.496 nan 8.250 nan 0.000 0.484 175 K N 0.631 121.058 120.400 0.046 0.000 2.442 175 K HA -0.090 4.223 4.320 -0.012 0.000 0.198 175 K C 1.311 178.067 176.600 0.260 0.000 1.042 175 K CA 1.382 57.707 56.287 0.064 0.000 0.958 175 K CB 0.014 32.438 32.500 -0.126 0.000 0.766 175 K HN 0.695 nan 8.250 nan 0.000 0.474 176 T N -1.254 113.412 114.554 0.185 0.000 3.163 176 T HA 0.120 4.463 4.350 -0.012 0.000 0.252 176 T C 0.161 174.970 174.700 0.181 0.000 1.056 176 T CA -0.300 61.914 62.100 0.191 0.000 0.947 176 T CB 0.186 69.127 68.868 0.121 0.000 1.016 176 T HN -0.126 nan 8.240 nan 0.000 0.554 177 E N 1.322 121.635 120.200 0.189 0.000 2.151 177 E HA 0.307 4.650 4.350 -0.012 0.000 0.275 177 E C 0.501 177.228 176.600 0.211 0.000 0.936 177 E CA -0.353 56.133 56.400 0.143 0.000 0.777 177 E CB 1.852 31.599 29.700 0.079 0.000 1.108 177 E HN 0.090 nan 8.360 nan 0.000 0.401 178 T N 2.150 116.810 114.554 0.177 0.000 2.803 178 T HA -0.210 4.133 4.350 -0.012 0.000 0.269 178 T C 1.602 176.384 174.700 0.137 0.000 1.052 178 T CA 1.454 63.668 62.100 0.189 0.000 1.136 178 T CB 0.105 69.026 68.868 0.089 0.000 0.864 178 T HN 0.293 nan 8.240 nan 0.000 0.467 179 Q N 1.338 121.171 119.800 0.056 0.000 2.170 179 Q HA -0.058 4.275 4.340 -0.012 0.000 0.203 179 Q C 2.313 178.262 176.000 -0.085 0.000 0.976 179 Q CA 1.518 57.316 55.803 -0.008 0.000 0.858 179 Q CB -0.585 28.147 28.738 -0.010 0.000 0.907 179 Q HN 0.451 nan 8.270 nan 0.000 0.433 180 S N -0.637 114.983 115.700 -0.133 0.000 2.382 180 S HA -0.143 4.320 4.470 -0.012 0.000 0.228 180 S C 1.462 175.690 174.600 -0.619 0.000 1.027 180 S CA 1.329 59.317 58.200 -0.354 0.000 0.991 180 S CB -0.432 62.544 63.200 -0.373 0.000 0.823 180 S HN 0.517 nan 8.310 nan 0.000 0.469 181 Y N 1.562 121.695 120.300 -0.277 0.000 2.263 181 Y HA 0.096 4.639 4.550 -0.012 0.000 0.292 181 Y C 2.632 178.342 175.900 -0.316 0.000 1.130 181 Y CA 0.407 58.286 58.100 -0.369 0.000 1.179 181 Y CB -0.786 37.491 38.460 -0.306 0.000 0.998 181 Y HN 0.250 nan 8.280 nan 0.000 0.532 182 A N 0.682 123.445 122.820 -0.095 0.000 1.902 182 A HA -0.217 4.096 4.320 -0.012 0.000 0.217 182 A C 2.031 179.511 177.584 -0.173 0.000 1.181 182 A CA 1.958 53.928 52.037 -0.111 0.000 0.623 182 A CB -0.668 18.293 19.000 -0.065 0.000 0.818 182 A HN 0.425 nan 8.150 nan 0.000 0.443 183 N N 0.333 118.903 118.700 -0.216 0.000 2.058 183 N HA -0.119 4.614 4.740 -0.012 0.000 0.191 183 N C 1.682 176.989 175.510 -0.338 0.000 1.037 183 N CA 1.669 54.582 53.050 -0.229 0.000 0.848 183 N CB -0.565 37.794 38.487 -0.214 0.000 1.021 183 N HN 0.558 nan 8.380 nan 0.000 0.422 184 I N 0.552 120.772 120.570 -0.583 0.000 2.151 184 I HA -0.264 3.899 4.170 -0.012 0.000 0.243 184 I C 2.105 177.857 176.117 -0.608 0.000 1.080 184 I CA 0.834 61.565 61.300 -0.949 0.000 1.339 184 I CB -0.202 37.026 38.000 -1.288 0.000 1.039 184 I HN 0.055 nan 8.210 nan 0.000 0.409 185 L N 0.613 121.588 121.223 -0.413 0.000 2.083 185 L HA -0.211 4.121 4.340 -0.012 0.000 0.209 185 L C 2.794 179.541 176.870 -0.204 0.000 1.083 185 L CA 1.634 56.308 54.840 -0.276 0.000 0.752 185 L CB -0.727 41.218 42.059 -0.190 0.000 0.899 185 L HN 0.056 nan 8.230 nan 0.000 0.433 186 R N -0.663 119.730 120.500 -0.178 0.000 2.075 186 R HA -0.111 4.222 4.340 -0.012 0.000 0.232 186 R C 1.910 178.152 176.300 -0.097 0.000 1.126 186 R CA 1.638 57.669 56.100 -0.115 0.000 0.963 186 R CB -0.948 29.297 30.300 -0.092 0.000 0.858 186 R HN 0.565 nan 8.270 nan 0.000 0.435 187 D N 0.555 120.890 120.400 -0.108 0.000 2.097 187 D HA -0.057 4.576 4.640 -0.012 0.000 0.195 187 D C 1.954 178.227 176.300 -0.044 0.000 0.989 187 D CA 1.552 55.543 54.000 -0.016 0.000 0.827 187 D CB -0.222 40.662 40.800 0.139 0.000 0.966 187 D HN 0.307 nan 8.370 nan 0.000 0.456 188 I N 0.113 120.575 120.570 -0.180 0.000 2.394 188 I HA -0.024 4.139 4.170 -0.012 0.000 0.251 188 I C 1.629 177.671 176.117 -0.127 0.000 1.136 188 I CA 1.048 62.183 61.300 -0.274 0.000 1.425 188 I CB -1.542 36.159 38.000 -0.499 0.000 1.079 188 I HN 0.144 nan 8.210 nan 0.000 0.425 189 G N 1.397 110.131 108.800 -0.110 0.000 2.256 189 G HA2 -0.054 3.899 3.960 -0.012 0.000 0.272 189 G HA3 -0.054 3.899 3.960 -0.012 0.000 0.272 189 G C 0.255 175.118 174.900 -0.061 0.000 1.076 189 G CA 0.351 45.412 45.100 -0.066 0.000 0.882 189 G HN 0.799 nan 8.290 nan 0.000 0.497 190 A N -0.668 122.099 122.820 -0.088 0.000 2.354 190 A HA 0.894 5.207 4.320 -0.012 0.000 0.321 190 A C 0.223 177.769 177.584 -0.063 0.000 1.125 190 A CA -0.308 51.689 52.037 -0.067 0.000 0.799 190 A CB 1.357 20.309 19.000 -0.081 0.000 1.293 190 A HN 0.837 nan 8.150 nan 0.000 0.452 191 K N 0.429 120.805 120.400 -0.040 0.000 2.218 191 K HA 0.467 4.779 4.320 -0.012 0.000 0.276 191 K C 1.401 177.982 176.600 -0.032 0.000 1.022 191 K CA 0.147 56.415 56.287 -0.032 0.000 0.946 191 K CB 1.260 33.750 32.500 -0.016 0.000 1.000 191 K HN 1.116 nan 8.250 nan 0.000 0.468 192 A N 1.592 124.391 122.820 -0.034 0.000 1.917 192 A HA -0.211 4.102 4.320 -0.012 0.000 0.219 192 A C 2.227 179.810 177.584 -0.001 0.000 1.182 192 A CA 2.480 54.496 52.037 -0.035 0.000 0.633 192 A CB -1.055 17.925 19.000 -0.033 0.000 0.819 192 A HN 0.892 nan 8.150 nan 0.000 0.448 193 S N -0.166 115.549 115.700 0.024 0.000 2.442 193 S HA -0.140 4.323 4.470 -0.012 0.000 0.236 193 S C 1.307 175.988 174.600 0.135 0.000 1.007 193 S CA 1.326 59.571 58.200 0.074 0.000 0.965 193 S CB -0.408 62.817 63.200 0.041 0.000 0.773 193 S HN 0.712 nan 8.310 nan 0.000 0.504 194 E N 0.561 120.811 120.200 0.084 0.000 2.489 194 E HA 0.177 4.520 4.350 -0.012 0.000 0.193 194 E C -0.520 176.140 176.600 0.099 0.000 1.057 194 E CA -0.036 56.426 56.400 0.104 0.000 0.866 194 E CB 0.444 30.158 29.700 0.024 0.000 0.916 194 E HN 0.356 nan 8.360 nan 0.000 0.500 195 V N 1.920 121.832 119.914 -0.002 0.000 2.483 195 V HA 0.271 4.384 4.120 -0.012 0.000 0.295 195 V C -0.546 175.284 176.094 -0.439 0.000 1.035 195 V CA -0.904 61.285 62.300 -0.185 0.000 0.896 195 V CB 1.795 33.540 31.823 -0.129 0.000 0.986 195 V HN 0.044 nan 8.190 nan 0.000 0.447 196 L N 5.079 125.932 121.223 -0.616 0.000 2.333 196 L HA 0.642 4.975 4.340 -0.012 0.000 0.280 196 L C -1.130 175.651 176.870 -0.149 0.000 1.004 196 L CA -0.245 54.220 54.840 -0.626 0.000 0.820 196 L CB 1.321 42.895 42.059 -0.808 0.000 1.247 196 L HN 0.562 nan 8.230 nan 0.000 0.416 197 F N 6.235 126.032 119.950 -0.256 0.000 2.411 197 F HA 0.608 5.128 4.527 -0.012 0.000 0.352 197 F C -1.338 174.360 175.800 -0.170 0.000 1.123 197 F CA -1.141 56.771 58.000 -0.147 0.000 1.044 197 F CB 0.929 39.841 39.000 -0.147 0.000 1.135 197 F HN 0.323 nan 8.300 nan 0.000 0.461 198 L N 5.905 126.825 121.223 -0.505 0.000 2.287 198 L HA 0.589 4.921 4.340 -0.012 0.000 0.287 198 L C -0.170 176.259 176.870 -0.735 0.000 1.022 198 L CA -0.527 53.947 54.840 -0.609 0.000 0.814 198 L CB 1.453 43.154 42.059 -0.597 0.000 1.217 198 L HN 0.676 nan 8.230 nan 0.000 0.420 199 S N 0.472 115.762 115.700 -0.683 0.000 2.570 199 S HA 0.271 4.734 4.470 -0.012 0.000 0.270 199 S C -0.092 174.373 174.600 -0.226 0.000 1.149 199 S CA -0.663 57.263 58.200 -0.458 0.000 0.837 199 S CB 1.650 64.464 63.200 -0.643 0.000 1.124 199 S HN 0.769 nan 8.310 nan 0.000 0.465 200 D N 1.380 121.723 120.400 -0.096 0.000 2.354 200 D HA 0.005 4.638 4.640 -0.012 0.000 0.209 200 D C 0.134 176.410 176.300 -0.039 0.000 1.015 200 D CA 0.075 54.049 54.000 -0.043 0.000 0.867 200 D CB -0.261 40.543 40.800 0.006 0.000 0.933 200 D HN 0.300 nan 8.370 nan 0.000 0.520 201 N N 1.883 120.556 118.700 -0.046 0.000 2.439 201 N HA 0.119 4.852 4.740 -0.012 0.000 0.249 201 N C -1.653 173.838 175.510 -0.031 0.000 1.003 201 N CA -1.933 51.114 53.050 -0.006 0.000 0.942 201 N CB 1.999 40.507 38.487 0.035 0.000 1.115 201 N HN -0.170 nan 8.380 nan 0.000 0.505 202 P HA -0.127 nan 4.420 nan 0.000 0.219 202 P C 1.431 178.786 177.300 0.092 0.000 1.146 202 P CA 0.975 64.100 63.100 0.043 0.000 0.808 202 P CB 0.514 32.321 31.700 0.179 0.000 0.779 203 L N -0.309 120.969 121.223 0.091 0.000 2.141 203 L HA -0.117 4.216 4.340 -0.012 0.000 0.209 203 L C 2.568 179.515 176.870 0.127 0.000 1.094 203 L CA 1.464 56.368 54.840 0.107 0.000 0.763 203 L CB -0.974 41.140 42.059 0.092 0.000 0.908 203 L HN 0.012 nan 8.230 nan 0.000 0.437 204 E N 0.329 120.615 120.200 0.143 0.000 2.107 204 E HA -0.149 4.194 4.350 -0.012 0.000 0.191 204 E C 2.368 179.106 176.600 0.230 0.000 0.982 204 E CA 0.852 57.417 56.400 0.274 0.000 0.809 204 E CB -0.031 29.901 29.700 0.387 0.000 0.756 204 E HN 0.456 nan 8.360 nan 0.000 0.459 205 L N 1.252 122.507 121.223 0.053 0.000 2.093 205 L HA -0.176 4.157 4.340 -0.012 0.000 0.208 205 L C 1.895 178.763 176.870 -0.002 0.000 1.085 205 L CA 0.785 55.564 54.840 -0.103 0.000 0.755 205 L CB -0.411 41.249 42.059 -0.664 0.000 0.904 205 L HN 0.073 nan 8.230 nan 0.000 0.435 206 D N 0.591 121.059 120.400 0.113 0.000 2.117 206 D HA -0.168 4.465 4.640 -0.012 0.000 0.197 206 D C 2.250 178.584 176.300 0.056 0.000 0.987 206 D CA 1.546 55.640 54.000 0.158 0.000 0.829 206 D CB -0.059 40.834 40.800 0.154 0.000 0.961 206 D HN 0.309 nan 8.370 nan 0.000 0.460 207 A N 1.329 124.167 122.820 0.031 0.000 1.865 207 A HA -0.099 4.214 4.320 -0.012 0.000 0.217 207 A C 2.372 179.841 177.584 -0.191 0.000 1.191 207 A CA 2.566 54.614 52.037 0.019 0.000 0.623 207 A CB -0.883 18.238 19.000 0.203 0.000 0.826 207 A HN 0.248 nan 8.150 nan 0.000 0.444 208 A N -0.218 122.239 122.820 -0.606 0.000 1.908 208 A HA 0.128 4.441 4.320 -0.012 0.000 0.218 208 A C 2.496 179.914 177.584 -0.276 0.000 1.181 208 A CA 2.229 53.778 52.037 -0.814 0.000 0.627 208 A CB -1.069 17.405 19.000 -0.877 0.000 0.818 208 A HN 1.179 nan 8.150 nan 0.000 0.445 209 A N -0.514 122.237 122.820 -0.115 0.000 2.019 209 A HA 0.125 4.438 4.320 -0.012 0.000 0.219 209 A C 2.328 179.906 177.584 -0.011 0.000 1.164 209 A CA 1.763 53.793 52.037 -0.012 0.000 0.644 209 A CB -1.299 17.752 19.000 0.085 0.000 0.805 209 A HN 0.781 nan 8.150 nan 0.000 0.449 210 G N -0.209 108.580 108.800 -0.019 0.000 2.450 210 G HA2 -0.111 3.842 3.960 -0.012 0.000 0.220 210 G HA3 -0.111 3.842 3.960 -0.012 0.000 0.220 210 G C 1.286 176.181 174.900 -0.007 0.000 1.130 210 G CA 1.581 46.681 45.100 -0.000 0.000 0.760 210 G HN 1.078 nan 8.290 nan 0.000 0.557 211 V N -2.811 117.088 119.914 -0.025 0.000 3.596 211 V HA 0.603 4.716 4.120 -0.012 0.000 0.289 211 V C 1.612 177.689 176.094 -0.028 0.000 1.336 211 V CA 0.396 62.681 62.300 -0.024 0.000 1.137 211 V CB -0.455 31.353 31.823 -0.025 0.000 0.966 211 V HN 1.027 nan 8.190 nan 0.000 0.428 212 G N 0.893 109.680 108.800 -0.023 0.000 2.157 212 G HA2 -0.244 3.708 3.960 -0.012 0.000 0.248 212 G HA3 -0.244 3.708 3.960 -0.012 0.000 0.248 212 G C -0.014 174.878 174.900 -0.013 0.000 0.979 212 G CA 0.214 45.309 45.100 -0.008 0.000 0.650 212 G HN 0.597 nan 8.290 nan 0.000 0.529 213 I N 1.752 122.292 120.570 -0.050 0.000 2.618 213 I HA 0.406 4.569 4.170 -0.012 0.000 0.284 213 I C 1.331 177.419 176.117 -0.048 0.000 1.146 213 I CA 0.169 61.427 61.300 -0.071 0.000 1.425 213 I CB 1.025 38.945 38.000 -0.134 0.000 1.383 213 I HN 0.367 nan 8.210 nan 0.000 0.562 214 A N 5.117 127.892 122.820 -0.076 0.000 2.445 214 A HA 0.492 4.805 4.320 -0.012 0.000 0.242 214 A C 0.265 177.787 177.584 -0.104 0.000 1.075 214 A CA -0.081 51.906 52.037 -0.084 0.000 0.777 214 A CB 0.094 18.963 19.000 -0.219 0.000 1.013 214 A HN 0.769 nan 8.150 nan 0.000 0.493 215 T N -0.796 113.739 114.554 -0.032 0.000 2.893 215 T HA 0.730 5.073 4.350 -0.012 0.000 0.293 215 T C -0.274 174.400 174.700 -0.044 0.000 1.027 215 T CA -0.021 62.032 62.100 -0.078 0.000 0.988 215 T CB 1.866 70.675 68.868 -0.099 0.000 1.043 215 T HN 1.508 nan 8.240 nan 0.000 0.461 216 G N 1.504 110.216 108.800 -0.147 0.000 2.662 216 G HA2 0.576 4.529 3.960 -0.012 0.000 0.302 216 G HA3 0.576 4.529 3.960 -0.012 0.000 0.302 216 G C -1.611 173.242 174.900 -0.078 0.000 1.389 216 G CA -0.835 44.286 45.100 0.036 0.000 0.998 216 G HN 0.815 nan 8.290 nan 0.000 0.502 217 L N 2.690 123.953 121.223 0.066 0.000 2.260 217 L HA 0.729 5.061 4.340 -0.012 0.000 0.289 217 L C 0.699 177.630 176.870 0.101 0.000 1.057 217 L CA -0.599 54.231 54.840 -0.015 0.000 0.811 217 L CB 0.764 42.834 42.059 0.018 0.000 1.184 217 L HN 0.660 nan 8.230 nan 0.000 0.429 218 A N 3.685 126.536 122.820 0.052 0.000 2.362 218 A HA 0.556 4.869 4.320 -0.012 0.000 0.276 218 A C 0.024 177.630 177.584 0.037 0.000 1.153 218 A CA -0.197 51.910 52.037 0.116 0.000 0.813 218 A CB 0.346 19.432 19.000 0.143 0.000 1.081 218 A HN 0.704 nan 8.150 nan 0.000 0.507 219 S N 2.781 118.487 115.700 0.010 0.000 2.566 219 S HA 0.619 5.082 4.470 -0.012 0.000 0.324 219 S C -0.548 173.984 174.600 -0.113 0.000 1.081 219 S CA -0.782 57.397 58.200 -0.035 0.000 1.105 219 S CB 0.090 63.274 63.200 -0.027 0.000 0.981 219 S HN 0.683 nan 8.310 nan 0.000 0.464 220 R N 3.573 124.003 120.500 -0.117 0.000 2.750 220 R HA 0.533 4.866 4.340 -0.012 0.000 0.281 220 R C -3.073 173.175 176.300 -0.088 0.000 0.972 220 R CA -2.638 53.339 56.100 -0.205 0.000 0.912 220 R CB 0.711 30.899 30.300 -0.186 0.000 1.187 220 R HN 0.403 nan 8.270 nan 0.000 0.464 221 P HA 0.117 nan 4.420 nan 0.000 0.267 221 P C 0.632 177.953 177.300 0.035 0.000 1.209 221 P CA 0.769 63.861 63.100 -0.015 0.000 0.763 221 P CB 0.459 32.156 31.700 -0.006 0.000 0.816 222 G N 2.000 110.816 108.800 0.027 0.000 2.195 222 G HA2 -0.207 3.746 3.960 -0.012 0.000 0.224 222 G HA3 -0.207 3.746 3.960 -0.012 0.000 0.224 222 G C 0.369 175.290 174.900 0.036 0.000 0.990 222 G CA -0.489 44.634 45.100 0.038 0.000 0.639 222 G HN 0.505 nan 8.290 nan 0.000 0.514 223 N N 1.086 119.803 118.700 0.028 0.000 2.399 223 N HA 0.583 5.316 4.740 -0.012 0.000 0.250 223 N C 0.745 176.266 175.510 0.019 0.000 1.272 223 N CA 0.526 53.592 53.050 0.026 0.000 0.928 223 N CB 0.604 39.101 38.487 0.017 0.000 1.158 223 N HN 0.839 nan 8.380 nan 0.000 0.463 224 A N 1.433 124.266 122.820 0.020 0.000 2.531 224 A HA 0.215 4.528 4.320 -0.012 0.000 0.236 224 A C -1.760 175.832 177.584 0.014 0.000 1.062 224 A CA -0.743 51.305 52.037 0.018 0.000 0.760 224 A CB -0.749 18.264 19.000 0.021 0.000 0.995 224 A HN 0.526 nan 8.150 nan 0.000 0.501 225 P HA 0.190 nan 4.420 nan 0.000 0.269 225 P C -0.652 176.656 177.300 0.013 0.000 1.209 225 P CA -0.133 62.972 63.100 0.008 0.000 0.776 225 P CB 0.556 32.260 31.700 0.007 0.000 0.876 226 V N 5.060 124.980 119.914 0.010 0.000 2.385 226 V HA 0.173 4.286 4.120 -0.012 0.000 0.269 226 V C -1.773 174.329 176.094 0.013 0.000 1.043 226 V CA -1.306 61.005 62.300 0.017 0.000 0.906 226 V CB 0.258 32.091 31.823 0.015 0.000 0.995 226 V HN 0.584 nan 8.190 nan 0.000 0.467 227 P HA 0.148 nan 4.420 nan 0.000 0.267 227 P C 0.639 177.942 177.300 0.005 0.000 1.205 227 P CA -0.170 62.936 63.100 0.010 0.000 0.765 227 P CB 0.586 32.293 31.700 0.013 0.000 0.828 228 D N 2.879 123.278 120.400 -0.001 0.000 2.149 228 D HA -0.145 4.488 4.640 -0.012 0.000 0.194 228 D C 1.946 178.240 176.300 -0.010 0.000 1.001 228 D CA 1.952 55.948 54.000 -0.007 0.000 0.849 228 D CB -0.416 40.379 40.800 -0.009 0.000 0.939 228 D HN 0.592 nan 8.370 nan 0.000 0.449 229 G N 0.570 109.363 108.800 -0.011 0.000 2.848 229 G HA2 -0.108 3.845 3.960 -0.012 0.000 0.208 229 G HA3 -0.108 3.845 3.960 -0.012 0.000 0.208 229 G C 0.611 175.496 174.900 -0.026 0.000 1.152 229 G CA -0.009 45.080 45.100 -0.018 0.000 0.789 229 G HN 0.316 nan 8.290 nan 0.000 0.531 230 Q N 0.571 120.359 119.800 -0.019 0.000 2.421 230 Q HA 0.233 4.566 4.340 -0.012 0.000 0.255 230 Q C 1.436 177.394 176.000 -0.070 0.000 1.013 230 Q CA 0.093 55.877 55.803 -0.032 0.000 0.895 230 Q CB 0.797 29.543 28.738 0.013 0.000 1.271 230 Q HN 0.337 nan 8.270 nan 0.000 0.460 231 K N 0.441 120.741 120.400 -0.168 0.000 2.211 231 K HA -0.076 4.237 4.320 -0.012 0.000 0.203 231 K C -0.319 176.131 176.600 -0.250 0.000 1.050 231 K CA 0.615 56.747 56.287 -0.257 0.000 0.945 231 K CB -0.243 32.022 32.500 -0.392 0.000 0.732 231 K HN 0.544 nan 8.250 nan 0.000 0.451 232 Y N 2.409 122.707 120.300 -0.003 0.000 2.379 232 Y HA 0.070 4.613 4.550 -0.012 0.000 0.337 232 Y C 0.468 176.357 175.900 -0.018 0.000 1.238 232 Y CA -0.650 57.450 58.100 0.001 0.000 1.405 232 Y CB 0.520 38.985 38.460 0.008 0.000 1.310 232 Y HN 0.090 nan 8.280 nan 0.000 0.569 233 Q N 1.562 121.477 119.800 0.191 0.000 2.295 233 Q HA 0.418 4.751 4.340 -0.012 0.000 0.259 233 Q C -1.362 174.584 176.000 -0.090 0.000 0.976 233 Q CA -0.422 55.382 55.803 0.002 0.000 0.923 233 Q CB 0.594 29.344 28.738 0.020 0.000 1.185 233 Q HN 0.543 nan 8.270 nan 0.000 0.410 234 V N 5.344 125.132 119.914 -0.210 0.000 2.509 234 V HA 0.236 4.349 4.120 -0.012 0.000 0.284 234 V C -0.930 174.929 176.094 -0.392 0.000 1.047 234 V CA -0.379 61.824 62.300 -0.162 0.000 0.952 234 V CB 0.632 32.408 31.823 -0.078 0.000 0.988 234 V HN 0.671 nan 8.190 nan 0.000 0.469 235 Y N 3.865 124.183 120.300 0.031 0.000 2.338 235 Y HA 0.412 4.955 4.550 -0.012 0.000 0.328 235 Y C 1.132 177.030 175.900 -0.002 0.000 0.965 235 Y CA -0.847 57.285 58.100 0.053 0.000 1.208 235 Y CB 1.735 40.279 38.460 0.141 0.000 1.132 235 Y HN 0.464 nan 8.280 nan 0.000 0.469 236 K N 1.766 122.198 120.400 0.053 0.000 2.217 236 K HA -0.019 4.294 4.320 -0.012 0.000 0.202 236 K C -0.072 176.434 176.600 -0.157 0.000 1.051 236 K CA 0.725 56.973 56.287 -0.064 0.000 0.952 236 K CB -0.079 32.379 32.500 -0.069 0.000 0.736 236 K HN 0.858 nan 8.250 nan 0.000 0.453 237 N N -2.231 116.428 118.700 -0.069 0.000 2.934 237 N HA 0.151 4.883 4.740 -0.012 0.000 0.253 237 N C -0.551 175.010 175.510 0.085 0.000 1.466 237 N CA -0.739 52.184 53.050 -0.210 0.000 0.858 237 N CB 0.044 38.439 38.487 -0.154 0.000 1.459 237 N HN -0.303 nan 8.380 nan 0.000 0.532 238 F N -0.570 119.338 119.950 -0.069 0.000 2.684 238 F HA 0.371 4.891 4.527 -0.012 0.000 0.298 238 F C 1.620 177.445 175.800 0.043 0.000 1.120 238 F CA -0.640 57.296 58.000 -0.107 0.000 1.332 238 F CB -0.694 38.097 39.000 -0.348 0.000 0.986 238 F HN 0.481 nan 8.300 nan 0.000 0.524 239 E N -0.590 119.735 120.200 0.208 0.000 2.110 239 E HA -0.174 4.169 4.350 -0.012 0.000 0.193 239 E C 2.321 179.012 176.600 0.152 0.000 0.988 239 E CA 1.717 58.208 56.400 0.152 0.000 0.804 239 E CB -0.819 28.937 29.700 0.095 0.000 0.745 239 E HN 0.601 nan 8.360 nan 0.000 0.458 240 T N -1.864 112.797 114.554 0.178 0.000 3.100 240 T HA 0.230 4.573 4.350 -0.012 0.000 0.253 240 T C 0.937 175.741 174.700 0.173 0.000 1.118 240 T CA -0.001 62.202 62.100 0.171 0.000 1.058 240 T CB -0.258 68.732 68.868 0.204 0.000 0.953 240 T HN 0.052 nan 8.240 nan 0.000 0.515 241 L N 0.000 121.324 121.223 0.168 0.000 2.949 241 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 241 L CA 0.000 54.934 54.840 0.157 0.000 0.813 241 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502