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 2byr_1_D DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRS PMYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH YSCCPEPYID DATA SEQUENCE VNLVVKFRER R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.235 176.300 -0.109 0.000 2.045 -2 D CA 0.000 53.894 54.000 -0.177 0.000 0.868 -2 D CB 0.000 40.760 40.800 -0.066 0.000 0.688 -1 K N 0.931 121.278 120.400 -0.089 0.000 2.155 -1 K HA 0.037 4.355 4.320 -0.004 0.000 0.203 -1 K C 2.033 178.614 176.600 -0.033 0.000 1.052 -1 K CA 0.569 56.833 56.287 -0.039 0.000 0.948 -1 K CB 0.320 32.801 32.500 -0.032 0.000 0.728 -1 K HN -0.024 nan 8.250 nan 0.000 0.448 0 L N 1.021 122.197 121.223 -0.079 0.000 2.046 0 L HA -0.187 4.151 4.340 -0.004 0.000 0.208 0 L C 1.892 178.800 176.870 0.063 0.000 1.077 0 L CA 1.892 56.709 54.840 -0.038 0.000 0.747 0 L CB -0.383 41.626 42.059 -0.083 0.000 0.896 0 L HN 0.252 nan 8.230 nan 0.000 0.432 1 H N -1.925 117.143 119.070 -0.004 0.000 2.395 1 H HA -0.086 4.467 4.556 -0.004 0.000 0.299 1 H C 2.386 177.713 175.328 -0.001 0.000 1.070 1 H CA 0.990 57.035 56.048 -0.004 0.000 1.356 1 H CB 0.038 29.799 29.762 -0.002 0.000 1.401 1 H HN 0.526 nan 8.280 nan 0.000 0.524 2 S N 0.798 116.570 115.700 0.121 0.000 2.399 2 S HA -0.204 4.263 4.470 -0.004 0.000 0.231 2 S C 1.970 176.594 174.600 0.039 0.000 1.022 2 S CA 1.103 59.344 58.200 0.069 0.000 0.983 2 S CB -0.095 63.135 63.200 0.050 0.000 0.803 2 S HN 0.446 nan 8.310 nan 0.000 0.480 3 Q N 0.797 120.617 119.800 0.033 0.000 2.079 3 Q HA 0.070 4.407 4.340 -0.004 0.000 0.200 3 Q C 2.663 178.664 176.000 0.002 0.000 0.974 3 Q CA 1.374 57.183 55.803 0.010 0.000 0.840 3 Q CB -0.517 28.226 28.738 0.009 0.000 0.898 3 Q HN 0.783 nan 8.270 nan 0.000 0.430 4 A N 1.438 124.276 122.820 0.030 0.000 1.933 4 A HA -0.222 4.095 4.320 -0.004 0.000 0.218 4 A C 1.751 179.333 177.584 -0.002 0.000 1.175 4 A CA 1.543 53.590 52.037 0.017 0.000 0.628 4 A CB -0.509 18.517 19.000 0.044 0.000 0.814 4 A HN 0.311 nan 8.150 nan 0.000 0.444 5 N N -0.240 118.468 118.700 0.013 0.000 2.084 5 N HA -0.142 4.596 4.740 -0.004 0.000 0.190 5 N C 1.614 177.096 175.510 -0.047 0.000 1.030 5 N CA 1.567 54.632 53.050 0.024 0.000 0.849 5 N CB -0.545 37.973 38.487 0.052 0.000 1.012 5 N HN 0.421 nan 8.380 nan 0.000 0.423 6 L N 1.053 122.222 121.223 -0.090 0.000 2.056 6 L HA 0.045 4.383 4.340 -0.004 0.000 0.207 6 L C 2.186 178.897 176.870 -0.265 0.000 1.078 6 L CA 1.307 56.022 54.840 -0.207 0.000 0.749 6 L CB -0.524 41.452 42.059 -0.137 0.000 0.901 6 L HN 0.100 nan 8.230 nan 0.000 0.433 7 M N -1.054 118.453 119.600 -0.154 0.000 2.108 7 M HA -0.240 4.237 4.480 -0.004 0.000 0.261 7 M C 2.470 178.677 176.300 -0.156 0.000 1.066 7 M CA 1.925 57.143 55.300 -0.137 0.000 1.107 7 M CB -0.382 32.176 32.600 -0.070 0.000 1.356 7 M HN 0.219 nan 8.290 nan 0.000 0.406 8 R N 0.534 120.965 120.500 -0.115 0.000 2.075 8 R HA -0.170 4.168 4.340 -0.004 0.000 0.232 8 R C 2.113 178.311 176.300 -0.169 0.000 1.126 8 R CA 1.237 57.293 56.100 -0.074 0.000 0.963 8 R CB -0.310 30.005 30.300 0.024 0.000 0.858 8 R HN 0.251 nan 8.270 nan 0.000 0.435 9 L N 1.493 122.498 121.223 -0.364 0.000 1.989 9 L HA -0.178 4.159 4.340 -0.004 0.000 0.211 9 L C 1.729 178.110 176.870 -0.814 0.000 1.071 9 L CA 1.945 56.275 54.840 -0.849 0.000 0.749 9 L CB -0.369 40.981 42.059 -1.181 0.000 0.890 9 L HN 0.085 nan 8.230 nan 0.000 0.431 10 K N -0.899 119.046 120.400 -0.759 0.000 2.057 10 K HA -0.112 4.205 4.320 -0.004 0.000 0.207 10 K C 2.072 178.380 176.600 -0.487 0.000 1.049 10 K CA 1.535 57.364 56.287 -0.763 0.000 0.931 10 K CB -0.283 31.954 32.500 -0.438 0.000 0.714 10 K HN 0.340 nan 8.250 nan 0.000 0.440 11 S N 1.613 117.155 115.700 -0.262 0.000 2.353 11 S HA -0.164 4.304 4.470 -0.004 0.000 0.222 11 S C 1.446 175.959 174.600 -0.144 0.000 1.035 11 S CA 1.693 59.818 58.200 -0.125 0.000 1.025 11 S CB -0.384 62.771 63.200 -0.075 0.000 0.902 11 S HN 0.271 nan 8.310 nan 0.000 0.440 12 D N 1.281 121.574 120.400 -0.178 0.000 2.190 12 D HA -0.065 4.573 4.640 -0.004 0.000 0.200 12 D C 1.784 177.977 176.300 -0.178 0.000 0.992 12 D CA 0.855 54.782 54.000 -0.122 0.000 0.854 12 D CB -0.281 40.491 40.800 -0.047 0.000 0.936 12 D HN 0.331 nan 8.370 nan 0.000 0.462 13 L N -1.270 119.718 121.223 -0.390 0.000 2.168 13 L HA 0.054 4.392 4.340 -0.004 0.000 0.203 13 L C 1.738 178.442 176.870 -0.276 0.000 1.078 13 L CA 0.583 55.164 54.840 -0.432 0.000 0.780 13 L CB -0.182 41.414 42.059 -0.770 0.000 0.939 13 L HN -0.032 nan 8.230 nan 0.000 0.451 14 F N -1.016 118.928 119.950 -0.011 0.000 2.727 14 F HA 0.135 4.660 4.527 -0.003 0.000 0.302 14 F C 1.433 177.244 175.800 0.020 0.000 1.097 14 F CA -0.179 57.834 58.000 0.021 0.000 1.330 14 F CB 0.158 39.166 39.000 0.012 0.000 1.084 14 F HN 0.101 nan 8.300 nan 0.000 0.578 15 N N 0.185 118.954 118.700 0.116 0.000 2.143 15 N HA 0.154 4.891 4.740 -0.004 0.000 0.222 15 N C -0.254 175.288 175.510 0.054 0.000 1.264 15 N CA 0.078 53.178 53.050 0.082 0.000 0.897 15 N CB 0.654 39.175 38.487 0.057 0.000 1.092 15 N HN 0.086 nan 8.380 nan 0.000 0.516 16 R N 0.138 120.665 120.500 0.045 0.000 2.534 16 R HA 0.363 4.700 4.340 -0.004 0.000 0.301 16 R C -0.166 176.169 176.300 0.059 0.000 0.961 16 R CA -0.351 55.774 56.100 0.042 0.000 0.871 16 R CB 1.267 31.584 30.300 0.028 0.000 1.170 16 R HN -0.141 nan 8.270 nan 0.000 0.446 17 S N 2.269 118.005 115.700 0.060 0.000 3.436 17 S HA -0.117 4.350 4.470 -0.004 0.000 0.393 17 S C -2.017 172.642 174.600 0.098 0.000 0.914 17 S CA -0.041 58.201 58.200 0.071 0.000 1.317 17 S CB -1.368 61.873 63.200 0.069 0.000 0.920 17 S HN 0.512 nan 8.310 nan 0.000 0.564 18 P HA 0.207 nan 4.420 nan 0.000 0.291 18 P C 0.600 177.989 177.300 0.148 0.000 1.287 18 P CA -0.736 62.440 63.100 0.126 0.000 0.767 18 P CB 0.265 32.025 31.700 0.100 0.000 1.290 19 M N 0.359 120.055 119.600 0.161 0.000 2.389 19 M HA -0.182 4.295 4.480 -0.004 0.000 0.520 19 M C -0.566 175.845 176.300 0.186 0.000 1.487 19 M CA 0.404 55.816 55.300 0.187 0.000 0.833 19 M CB -1.759 30.926 32.600 0.142 0.000 1.933 19 M HN 0.213 nan 8.290 nan 0.000 0.531 20 Y N 8.834 129.194 120.300 0.099 0.000 2.895 20 Y HA 0.156 4.703 4.550 -0.005 0.000 0.334 20 Y C -1.550 174.337 175.900 -0.023 0.000 1.261 20 Y CA -1.040 57.071 58.100 0.018 0.000 1.560 20 Y CB 0.408 38.869 38.460 0.002 0.000 1.253 20 Y HN 0.618 nan 8.280 nan 0.000 0.582 21 P HA 0.272 nan 4.420 nan 0.000 0.258 21 P C 0.062 176.982 177.300 -0.633 0.000 1.416 21 P CA 0.855 63.711 63.100 -0.407 0.000 0.927 21 P CB 0.018 31.573 31.700 -0.241 0.000 1.444 22 G N 1.323 109.209 108.800 -1.524 0.000 2.712 22 G HA2 -0.092 3.865 3.960 -0.004 0.000 0.683 22 G HA3 -0.092 3.865 3.960 -0.004 0.000 0.683 22 G C -3.183 171.059 174.900 -1.096 0.000 1.320 22 G CA -0.854 43.406 45.100 -1.399 0.000 0.847 22 G HN 0.093 nan 8.290 nan 0.000 0.553 23 P HA 0.520 nan 4.420 nan 0.000 0.276 23 P C 0.260 177.400 177.300 -0.266 0.000 1.244 23 P CA 0.475 63.324 63.100 -0.419 0.000 0.801 23 P CB 1.454 32.898 31.700 -0.427 0.000 1.006 24 T N -2.862 111.612 114.554 -0.134 0.000 2.831 24 T HA 0.371 4.719 4.350 -0.004 0.000 0.287 24 T C 1.078 175.766 174.700 -0.021 0.000 1.070 24 T CA -0.836 61.241 62.100 -0.039 0.000 1.010 24 T CB 1.334 70.181 68.868 -0.034 0.000 1.264 24 T HN 0.195 nan 8.240 nan 0.000 0.532 25 K N 0.070 120.474 120.400 0.006 0.000 2.147 25 K HA -0.093 4.224 4.320 -0.004 0.000 0.205 25 K C 1.337 177.898 176.600 -0.065 0.000 1.049 25 K CA 1.541 57.815 56.287 -0.023 0.000 0.936 25 K CB -0.195 32.288 32.500 -0.029 0.000 0.722 25 K HN 0.526 nan 8.250 nan 0.000 0.446 26 D N 0.820 121.190 120.400 -0.049 0.000 2.183 26 D HA -0.104 4.534 4.640 -0.004 0.000 0.203 26 D C 0.255 176.531 176.300 -0.040 0.000 0.969 26 D CA 1.180 55.151 54.000 -0.049 0.000 0.842 26 D CB 0.003 40.781 40.800 -0.035 0.000 0.957 26 D HN 0.106 nan 8.370 nan 0.000 0.484 27 D N 0.155 120.533 120.400 -0.036 0.000 2.441 27 D HA 0.218 4.855 4.640 -0.004 0.000 0.287 27 D C -2.654 173.625 176.300 -0.034 0.000 1.198 27 D CA -2.172 51.813 54.000 -0.024 0.000 0.894 27 D CB 1.111 41.910 40.800 -0.003 0.000 1.070 27 D HN -0.112 nan 8.370 nan 0.000 0.499 28 P HA 0.306 nan 4.420 nan 0.000 0.274 28 P C -1.007 176.276 177.300 -0.027 0.000 1.246 28 P CA -0.746 62.335 63.100 -0.031 0.000 0.795 28 P CB 0.924 32.622 31.700 -0.003 0.000 1.006 29 L N 0.519 121.722 121.223 -0.033 0.000 2.408 29 L HA 0.462 4.800 4.340 -0.004 0.000 0.268 29 L C -0.678 176.215 176.870 0.038 0.000 0.986 29 L CA -0.057 54.777 54.840 -0.009 0.000 0.820 29 L CB 1.870 43.886 42.059 -0.071 0.000 1.303 29 L HN 0.232 nan 8.230 nan 0.000 0.411 30 T N 3.807 118.406 114.554 0.075 0.000 2.744 30 T HA 0.580 4.928 4.350 -0.004 0.000 0.291 30 T C -0.520 174.274 174.700 0.158 0.000 0.957 30 T CA -0.322 61.835 62.100 0.095 0.000 1.002 30 T CB 1.018 69.932 68.868 0.076 0.000 0.919 30 T HN 0.306 nan 8.240 nan 0.000 0.468 31 V N 4.104 124.109 119.914 0.151 0.000 2.459 31 V HA 0.442 4.559 4.120 -0.004 0.000 0.295 31 V C 0.340 176.517 176.094 0.139 0.000 1.029 31 V CA -0.776 61.646 62.300 0.203 0.000 0.874 31 V CB 1.914 33.838 31.823 0.169 0.000 0.985 31 V HN 0.933 nan 8.190 nan 0.000 0.438 32 T N 6.265 120.900 114.554 0.134 0.000 2.795 32 T HA 0.664 5.012 4.350 -0.004 0.000 0.282 32 T C -0.622 174.084 174.700 0.009 0.000 0.980 32 T CA -0.308 61.827 62.100 0.058 0.000 1.012 32 T CB 1.252 70.143 68.868 0.039 0.000 0.936 32 T HN 0.251 nan 8.240 nan 0.000 0.457 33 L N 2.764 123.951 121.223 -0.060 0.000 2.346 33 L HA 0.803 5.141 4.340 -0.004 0.000 0.276 33 L C 0.322 177.016 176.870 -0.294 0.000 1.006 33 L CA 0.036 54.744 54.840 -0.220 0.000 0.817 33 L CB 1.784 43.693 42.059 -0.251 0.000 1.272 33 L HN 0.866 nan 8.230 nan 0.000 0.421 34 G N 2.199 110.730 108.800 -0.449 0.000 2.659 34 G HA2 0.662 4.619 3.960 -0.004 0.000 0.296 34 G HA3 0.662 4.619 3.960 -0.004 0.000 0.296 34 G C -1.826 172.722 174.900 -0.587 0.000 1.369 34 G CA -0.338 44.544 45.100 -0.365 0.000 0.937 34 G HN 0.194 nan 8.290 nan 0.000 0.485 35 F N 0.224 120.126 119.950 -0.080 0.000 2.495 35 F HA 0.611 5.134 4.527 -0.006 0.000 0.327 35 F C 0.444 176.233 175.800 -0.017 0.000 1.103 35 F CA -0.664 57.294 58.000 -0.071 0.000 0.949 35 F CB 3.045 41.927 39.000 -0.196 0.000 1.142 35 F HN 0.243 nan 8.300 nan 0.000 0.457 36 T N 4.265 118.941 114.554 0.204 0.000 2.786 36 T HA 0.435 4.782 4.350 -0.004 0.000 0.283 36 T C -1.047 173.684 174.700 0.052 0.000 0.992 36 T CA -0.421 61.730 62.100 0.084 0.000 0.954 36 T CB 1.086 69.967 68.868 0.022 0.000 0.934 36 T HN 0.260 nan 8.240 nan 0.000 0.440 37 L N 3.835 125.102 121.223 0.073 0.000 2.264 37 L HA 0.439 4.777 4.340 -0.004 0.000 0.289 37 L C 0.911 177.888 176.870 0.178 0.000 1.044 37 L CA 0.092 55.016 54.840 0.140 0.000 0.807 37 L CB 1.482 43.618 42.059 0.128 0.000 1.192 37 L HN 0.532 nan 8.230 nan 0.000 0.425 38 Q N 1.485 121.322 119.800 0.061 0.000 2.304 38 Q HA 0.253 4.590 4.340 -0.004 0.000 0.204 38 Q C -0.510 175.361 176.000 -0.215 0.000 0.936 38 Q CA 0.718 56.466 55.803 -0.091 0.000 0.878 38 Q CB 0.473 29.088 28.738 -0.205 0.000 0.983 38 Q HN 0.654 nan 8.270 nan 0.000 0.516 39 D N -1.492 118.879 120.400 -0.048 0.000 2.787 39 D HA 0.245 4.883 4.640 -0.004 0.000 0.215 39 D C -1.472 174.917 176.300 0.149 0.000 1.246 39 D CA -0.289 53.649 54.000 -0.103 0.000 0.798 39 D CB 1.244 41.981 40.800 -0.105 0.000 1.649 39 D HN -0.045 nan 8.370 nan 0.000 0.507 40 I N 3.744 124.463 120.570 0.248 0.000 2.301 40 I HA 0.161 4.328 4.170 -0.004 0.000 0.292 40 I C 1.401 177.630 176.117 0.186 0.000 1.046 40 I CA -0.520 60.853 61.300 0.122 0.000 1.282 40 I CB 1.588 39.544 38.000 -0.073 0.000 1.409 40 I HN 0.268 nan 8.210 nan 0.000 0.484 41 V N 5.286 125.265 119.914 0.108 0.000 2.535 41 V HA 0.045 4.162 4.120 -0.004 0.000 0.246 41 V C 0.787 176.983 176.094 0.171 0.000 1.045 41 V CA 1.183 63.558 62.300 0.125 0.000 1.058 41 V CB -0.352 31.508 31.823 0.062 0.000 0.689 41 V HN 0.669 nan 8.190 nan 0.000 0.461 42 K N -0.423 120.034 120.400 0.096 0.000 2.557 42 K HA 0.649 4.967 4.320 -0.004 0.000 0.261 42 K C -1.779 174.791 176.600 -0.050 0.000 0.932 42 K CA -0.244 56.101 56.287 0.097 0.000 0.829 42 K CB 2.272 34.799 32.500 0.044 0.000 1.358 42 K HN 0.103 nan 8.250 nan 0.000 0.430 43 A N 3.113 125.938 122.820 0.009 0.000 2.409 43 A HA 0.264 4.581 4.320 -0.004 0.000 0.300 43 A C -1.317 176.282 177.584 0.024 0.000 1.273 43 A CA -0.566 51.434 52.037 -0.061 0.000 0.774 43 A CB 0.812 19.739 19.000 -0.123 0.000 1.144 43 A HN 0.614 nan 8.150 nan 0.000 0.472 44 D N 2.667 123.055 120.400 -0.019 0.000 2.380 44 D HA 0.214 4.851 4.640 -0.004 0.000 0.230 44 D C 1.265 177.560 176.300 -0.008 0.000 1.154 44 D CA 0.444 54.442 54.000 -0.004 0.000 0.859 44 D CB 1.026 41.814 40.800 -0.020 0.000 1.045 44 D HN 0.430 nan 8.370 nan 0.000 0.495 45 S N 1.280 116.987 115.700 0.012 0.000 2.603 45 S HA -0.072 4.395 4.470 -0.004 0.000 0.220 45 S C 1.481 176.082 174.600 0.002 0.000 0.967 45 S CA 0.353 58.557 58.200 0.006 0.000 0.920 45 S CB -0.117 63.093 63.200 0.017 0.000 0.773 45 S HN 0.318 nan 8.310 nan 0.000 0.529 46 S N 0.962 116.662 115.700 0.001 0.000 2.503 46 S HA 0.043 4.510 4.470 -0.004 0.000 0.215 46 S C 1.493 176.089 174.600 -0.006 0.000 1.003 46 S CA 0.499 58.699 58.200 -0.001 0.000 0.910 46 S CB -0.406 62.796 63.200 0.003 0.000 0.790 46 S HN 0.669 nan 8.310 nan 0.000 0.514 47 T N -1.997 112.549 114.554 -0.013 0.000 3.043 47 T HA 0.295 4.642 4.350 -0.004 0.000 0.272 47 T C 0.074 174.757 174.700 -0.028 0.000 0.990 47 T CA -0.271 61.818 62.100 -0.019 0.000 0.897 47 T CB -0.432 68.423 68.868 -0.022 0.000 1.111 47 T HN 0.184 nan 8.240 nan 0.000 0.529 48 N N 2.349 121.030 118.700 -0.032 0.000 2.714 48 N HA -0.131 4.607 4.740 -0.004 0.000 0.253 48 N C -0.949 174.511 175.510 -0.084 0.000 1.024 48 N CA 0.872 53.895 53.050 -0.043 0.000 0.726 48 N CB -1.186 37.288 38.487 -0.023 0.000 0.908 48 N HN 0.765 nan 8.380 nan 0.000 0.542 49 E N -0.698 119.432 120.200 -0.116 0.000 2.222 49 E HA 0.643 4.991 4.350 -0.004 0.000 0.267 49 E C -0.545 175.885 176.600 -0.284 0.000 0.884 49 E CA -0.885 55.395 56.400 -0.201 0.000 0.764 49 E CB 2.338 31.957 29.700 -0.134 0.000 1.169 49 E HN -0.054 nan 8.360 nan 0.000 0.413 50 V N 2.519 122.102 119.914 -0.552 0.000 2.604 50 V HA 0.267 4.384 4.120 -0.004 0.000 0.305 50 V C -1.039 174.730 176.094 -0.541 0.000 1.043 50 V CA -0.887 61.068 62.300 -0.575 0.000 0.888 50 V CB 2.096 33.499 31.823 -0.701 0.000 0.995 50 V HN 0.639 nan 8.190 nan 0.000 0.429 51 D N 3.674 123.927 120.400 -0.245 0.000 2.217 51 D HA 0.664 5.302 4.640 -0.004 0.000 0.243 51 D C -0.845 175.469 176.300 0.024 0.000 1.054 51 D CA -0.168 53.792 54.000 -0.067 0.000 0.838 51 D CB 1.984 42.770 40.800 -0.024 0.000 1.162 51 D HN 0.244 nan 8.370 nan 0.000 0.472 52 L N 2.589 123.912 121.223 0.167 0.000 2.386 52 L HA 0.514 4.851 4.340 -0.004 0.000 0.271 52 L C -1.381 175.660 176.870 0.286 0.000 0.993 52 L CA -0.870 54.114 54.840 0.240 0.000 0.819 52 L CB 2.153 44.427 42.059 0.359 0.000 1.294 52 L HN 0.169 nan 8.230 nan 0.000 0.414 53 V N 5.980 126.022 119.914 0.214 0.000 2.398 53 V HA 0.598 4.715 4.120 -0.004 0.000 0.286 53 V C -0.885 175.328 176.094 0.198 0.000 1.026 53 V CA -0.454 61.927 62.300 0.134 0.000 0.868 53 V CB 1.015 32.855 31.823 0.028 0.000 0.982 53 V HN 0.764 nan 8.190 nan 0.000 0.443 54 Y N 2.708 123.040 120.300 0.054 0.000 2.638 54 Y HA 0.723 5.272 4.550 -0.001 0.000 0.335 54 Y C -1.501 174.499 175.900 0.168 0.000 1.155 54 Y CA -1.824 56.293 58.100 0.028 0.000 1.046 54 Y CB 1.277 39.782 38.460 0.076 0.000 1.303 54 Y HN 0.484 nan 8.280 nan 0.000 0.460 55 Y N 1.014 121.390 120.300 0.126 0.000 2.323 55 Y HA 0.370 4.917 4.550 -0.006 0.000 0.331 55 Y C 0.044 176.027 175.900 0.138 0.000 1.092 55 Y CA -1.039 57.064 58.100 0.005 0.000 1.150 55 Y CB 1.804 40.251 38.460 -0.022 0.000 1.200 55 Y HN 0.649 nan 8.280 nan 0.000 0.472 56 E N 4.038 124.327 120.200 0.148 0.000 2.141 56 E HA 0.102 4.450 4.350 -0.004 0.000 0.259 56 E C -1.256 175.230 176.600 -0.190 0.000 0.883 56 E CA -0.675 55.692 56.400 -0.055 0.000 0.744 56 E CB 1.141 30.860 29.700 0.033 0.000 1.150 56 E HN 0.672 nan 8.360 nan 0.000 0.420 57 Q N 4.057 123.723 119.800 -0.223 0.000 2.294 57 Q HA 0.151 4.488 4.340 -0.004 0.000 0.257 57 Q C -0.990 174.931 176.000 -0.133 0.000 0.955 57 Q CA -0.167 55.543 55.803 -0.155 0.000 0.936 57 Q CB 0.933 29.608 28.738 -0.105 0.000 1.188 57 Q HN 0.530 nan 8.270 nan 0.000 0.420 58 Q N 3.388 123.178 119.800 -0.015 0.000 2.333 58 Q HA 0.498 4.835 4.340 -0.004 0.000 0.267 58 Q C -1.121 175.016 176.000 0.228 0.000 1.012 58 Q CA -0.638 55.266 55.803 0.168 0.000 0.824 58 Q CB 2.524 31.480 28.738 0.363 0.000 1.290 58 Q HN 0.442 nan 8.270 nan 0.000 0.449 59 R N 2.716 123.365 120.500 0.249 0.000 2.621 59 R HA 0.587 4.924 4.340 -0.004 0.000 0.284 59 R C -1.983 174.513 176.300 0.327 0.000 0.998 59 R CA -0.412 55.753 56.100 0.109 0.000 0.895 59 R CB 1.387 31.686 30.300 -0.002 0.000 1.195 59 R HN 0.787 nan 8.270 nan 0.000 0.450 60 W N 2.371 123.696 121.300 0.042 0.000 3.005 60 W HA 0.518 5.174 4.660 -0.006 0.000 0.343 60 W C -1.943 174.575 176.519 -0.001 0.000 1.243 60 W CA -0.995 56.375 57.345 0.041 0.000 1.186 60 W CB 0.947 30.477 29.460 0.117 0.000 1.453 60 W HN 0.323 nan 8.180 nan 0.000 0.575 61 K N 1.979 122.464 120.400 0.142 0.000 2.397 61 K HA 0.679 4.996 4.320 -0.004 0.000 0.253 61 K C -1.756 174.865 176.600 0.035 0.000 0.932 61 K CA -0.751 55.528 56.287 -0.014 0.000 0.795 61 K CB 1.573 34.050 32.500 -0.038 0.000 1.159 61 K HN 0.747 nan 8.250 nan 0.000 0.424 62 L N 3.930 125.131 121.223 -0.037 0.000 2.381 62 L HA 0.311 4.648 4.340 -0.004 0.000 0.274 62 L C 0.774 177.599 176.870 -0.075 0.000 0.988 62 L CA -0.908 53.872 54.840 -0.100 0.000 0.824 62 L CB 1.761 43.714 42.059 -0.177 0.000 1.263 62 L HN 0.667 nan 8.230 nan 0.000 0.410 63 N N 0.552 119.213 118.700 -0.065 0.000 2.223 63 N HA -0.152 4.586 4.740 -0.004 0.000 0.185 63 N C 1.707 177.217 175.510 -0.000 0.000 1.016 63 N CA 1.554 54.587 53.050 -0.029 0.000 0.863 63 N CB -0.007 38.471 38.487 -0.016 0.000 0.983 63 N HN 0.698 nan 8.380 nan 0.000 0.429 64 S N -0.377 115.316 115.700 -0.012 0.000 2.603 64 S HA 0.073 4.540 4.470 -0.004 0.000 0.229 64 S C 1.350 175.991 174.600 0.069 0.000 0.972 64 S CA 0.292 58.513 58.200 0.034 0.000 0.935 64 S CB -0.243 62.985 63.200 0.047 0.000 0.769 64 S HN 0.243 nan 8.310 nan 0.000 0.536 65 L N 0.340 121.605 121.223 0.069 0.000 2.857 65 L HA 0.433 4.770 4.340 -0.004 0.000 0.249 65 L C 0.286 177.297 176.870 0.235 0.000 1.172 65 L CA -0.165 54.770 54.840 0.158 0.000 0.980 65 L CB 0.002 42.144 42.059 0.138 0.000 1.299 65 L HN 0.283 nan 8.230 nan 0.000 0.535 66 M N 0.438 120.122 119.600 0.140 0.000 2.250 66 M HA 0.257 4.734 4.480 -0.004 0.000 0.344 66 M C -0.793 175.679 176.300 0.287 0.000 1.150 66 M CA 0.041 55.394 55.300 0.087 0.000 1.147 66 M CB 0.897 33.499 32.600 0.003 0.000 1.498 66 M HN 0.138 nan 8.290 nan 0.000 0.461 67 W N 1.245 122.591 121.300 0.077 0.000 3.137 67 W HA 0.490 5.147 4.660 -0.004 0.000 0.324 67 W C -1.815 174.809 176.519 0.176 0.000 1.253 67 W CA -0.977 56.440 57.345 0.120 0.000 1.183 67 W CB 0.510 29.985 29.460 0.025 0.000 1.424 67 W HN 0.398 nan 8.180 nan 0.000 0.566 68 D N 2.831 123.450 120.400 0.366 0.000 2.316 68 D HA 0.288 4.926 4.640 -0.004 0.000 0.245 68 D C -1.446 175.074 176.300 0.367 0.000 1.171 68 D CA -2.328 51.793 54.000 0.201 0.000 0.856 68 D CB 1.954 42.841 40.800 0.145 0.000 1.090 68 D HN 0.086 nan 8.370 nan 0.000 0.476 69 P HA -0.108 nan 4.420 nan 0.000 0.218 69 P C 0.696 178.114 177.300 0.197 0.000 1.146 69 P CA 1.009 64.253 63.100 0.239 0.000 0.813 69 P CB 0.353 32.008 31.700 -0.075 0.000 0.778 70 N N -0.655 118.101 118.700 0.094 0.000 2.244 70 N HA -0.117 4.620 4.740 -0.004 0.000 0.183 70 N C 1.533 177.041 175.510 -0.004 0.000 1.016 70 N CA 0.792 53.865 53.050 0.038 0.000 0.866 70 N CB -0.458 38.032 38.487 0.004 0.000 0.980 70 N HN 0.230 nan 8.380 nan 0.000 0.430 71 E N -0.885 119.300 120.200 -0.025 0.000 2.333 71 E HA -0.144 4.204 4.350 -0.004 0.000 0.198 71 E C -0.233 176.017 176.600 -0.583 0.000 1.007 71 E CA 0.830 57.036 56.400 -0.324 0.000 0.845 71 E CB 0.128 29.560 29.700 -0.446 0.000 0.766 71 E HN 0.549 nan 8.360 nan 0.000 0.507 72 Y N -0.897 119.434 120.300 0.053 0.000 2.658 72 Y HA 0.291 4.839 4.550 -0.004 0.000 0.273 72 Y C 0.720 176.632 175.900 0.020 0.000 0.992 72 Y CA -0.168 57.937 58.100 0.008 0.000 1.105 72 Y CB 1.203 39.642 38.460 -0.034 0.000 1.188 72 Y HN -0.019 nan 8.280 nan 0.000 0.616 73 G N 1.306 110.165 108.800 0.099 0.000 2.249 73 G HA2 -0.377 3.580 3.960 -0.004 0.000 0.273 73 G HA3 -0.377 3.580 3.960 -0.004 0.000 0.273 73 G C 0.323 175.280 174.900 0.096 0.000 1.036 73 G CA 0.496 45.642 45.100 0.076 0.000 0.824 73 G HN 0.580 nan 8.290 nan 0.000 0.504 74 N N -1.870 116.898 118.700 0.112 0.000 2.725 74 N HA -0.184 4.553 4.740 -0.004 0.000 0.249 74 N C 0.536 176.125 175.510 0.131 0.000 1.103 74 N CA 1.542 54.650 53.050 0.096 0.000 0.707 74 N CB -1.267 37.249 38.487 0.048 0.000 1.043 74 N HN 0.779 nan 8.380 nan 0.000 0.553 75 I N 0.864 121.563 120.570 0.215 0.000 2.471 75 I HA 0.007 4.174 4.170 -0.004 0.000 0.286 75 I C 1.863 178.243 176.117 0.437 0.000 1.079 75 I CA 0.319 61.780 61.300 0.268 0.000 1.398 75 I CB 0.862 38.983 38.000 0.203 0.000 1.403 75 I HN 0.191 nan 8.210 nan 0.000 0.530 76 T N 0.099 114.854 114.554 0.335 0.000 3.000 76 T HA 0.152 4.499 4.350 -0.004 0.000 0.248 76 T C 0.067 175.041 174.700 0.458 0.000 1.034 76 T CA -0.103 62.168 62.100 0.286 0.000 1.060 76 T CB 0.077 69.019 68.868 0.124 0.000 0.983 76 T HN 0.672 nan 8.240 nan 0.000 0.482 77 D N 0.741 121.415 120.400 0.456 0.000 2.615 77 D HA 0.557 5.194 4.640 -0.004 0.000 0.267 77 D C -0.887 175.645 176.300 0.385 0.000 1.236 77 D CA -1.232 53.004 54.000 0.393 0.000 0.839 77 D CB 0.980 41.867 40.800 0.145 0.000 1.380 77 D HN 0.359 nan 8.370 nan 0.000 0.433 78 F N -2.432 117.616 119.950 0.164 0.000 2.711 78 F HA 0.819 5.343 4.527 -0.005 0.000 0.313 78 F C -1.028 174.806 175.800 0.056 0.000 1.141 78 F CA -1.272 56.763 58.000 0.059 0.000 0.941 78 F CB 1.287 40.267 39.000 -0.034 0.000 1.349 78 F HN 0.137 nan 8.300 nan 0.000 0.464 79 R N 0.739 121.396 120.500 0.261 0.000 2.407 79 R HA 0.753 5.090 4.340 -0.004 0.000 0.303 79 R C -0.763 175.709 176.300 0.286 0.000 0.981 79 R CA -0.523 55.670 56.100 0.154 0.000 0.905 79 R CB 1.710 32.072 30.300 0.103 0.000 1.099 79 R HN 0.918 nan 8.270 nan 0.000 0.459 80 T N 0.061 114.726 114.554 0.184 0.000 2.868 80 T HA 0.313 4.660 4.350 -0.004 0.000 0.306 80 T C -0.865 173.865 174.700 0.049 0.000 1.224 80 T CA -0.561 61.652 62.100 0.188 0.000 1.012 80 T CB 1.250 70.340 68.868 0.369 0.000 1.221 80 T HN 0.487 nan 8.240 nan 0.000 0.499 81 S N 1.528 117.230 115.700 0.002 0.000 2.560 81 S HA 0.386 4.854 4.470 -0.004 0.000 0.284 81 S C 1.618 176.155 174.600 -0.106 0.000 1.327 81 S CA 0.246 58.420 58.200 -0.044 0.000 1.055 81 S CB 0.314 63.482 63.200 -0.053 0.000 0.868 81 S HN 0.909 nan 8.310 nan 0.000 0.506 82 A N 4.322 127.055 122.820 -0.145 0.000 2.121 82 A HA 0.198 4.516 4.320 -0.004 0.000 0.218 82 A C 2.192 179.649 177.584 -0.211 0.000 1.154 82 A CA 1.412 53.277 52.037 -0.288 0.000 0.679 82 A CB -0.968 17.728 19.000 -0.506 0.000 0.795 82 A HN 1.180 nan 8.150 nan 0.000 0.458 83 A N -0.246 122.488 122.820 -0.143 0.000 2.119 83 A HA -0.028 4.289 4.320 -0.004 0.000 0.216 83 A C 1.418 178.921 177.584 -0.135 0.000 1.152 83 A CA 1.339 53.307 52.037 -0.115 0.000 0.708 83 A CB -0.254 18.697 19.000 -0.081 0.000 0.805 83 A HN 0.401 nan 8.150 nan 0.000 0.460 84 D N -0.097 120.182 120.400 -0.202 0.000 2.317 84 D HA 0.100 4.738 4.640 -0.004 0.000 0.211 84 D C 0.913 177.000 176.300 -0.356 0.000 0.966 84 D CA 0.784 54.563 54.000 -0.368 0.000 0.876 84 D CB 0.003 40.448 40.800 -0.591 0.000 0.927 84 D HN 0.725 nan 8.370 nan 0.000 0.519 85 I N -4.490 116.000 120.570 -0.134 0.000 3.206 85 I HA 0.520 4.687 4.170 -0.004 0.000 0.313 85 I C -0.632 175.597 176.117 0.187 0.000 1.103 85 I CA -1.523 59.831 61.300 0.090 0.000 0.985 85 I CB 1.597 39.710 38.000 0.188 0.000 1.240 85 I HN -0.236 nan 8.210 nan 0.000 0.464 86 W N 2.967 124.367 121.300 0.166 0.000 2.218 86 W HA 0.579 5.238 4.660 -0.002 0.000 0.326 86 W C -0.452 176.119 176.519 0.086 0.000 1.276 86 W CA 0.363 57.798 57.345 0.150 0.000 1.210 86 W CB 1.107 30.752 29.460 0.308 0.000 1.143 86 W HN 0.765 nan 8.180 nan 0.000 0.563 87 T N 4.313 118.268 114.554 -0.999 0.000 2.906 87 T HA 0.578 4.926 4.350 -0.004 0.000 0.295 87 T C -2.676 170.862 174.700 -1.937 0.000 1.061 87 T CA -2.187 59.199 62.100 -1.191 0.000 1.000 87 T CB 1.707 70.244 68.868 -0.551 0.000 1.103 87 T HN 0.327 nan 8.240 nan 0.000 0.486 88 P HA 0.248 nan 4.420 nan 0.000 0.278 88 P C -0.346 176.743 177.300 -0.351 0.000 1.238 88 P CA -0.248 62.315 63.100 -0.895 0.000 0.794 88 P CB 0.589 32.017 31.700 -0.454 0.000 0.955 89 D N 2.194 122.553 120.400 -0.068 0.000 3.085 89 D HA 0.047 4.685 4.640 -0.004 0.000 0.243 89 D C 0.153 176.542 176.300 0.148 0.000 1.232 89 D CA -0.266 53.771 54.000 0.061 0.000 0.913 89 D CB -0.595 40.308 40.800 0.172 0.000 1.108 89 D HN 0.062 nan 8.370 nan 0.000 0.468 90 I N 1.252 121.887 120.570 0.107 0.000 2.517 90 I HA 0.107 4.275 4.170 -0.004 0.000 0.285 90 I C 0.577 176.802 176.117 0.180 0.000 1.106 90 I CA 0.146 61.541 61.300 0.159 0.000 1.402 90 I CB 0.213 38.298 38.000 0.142 0.000 1.399 90 I HN -0.018 nan 8.210 nan 0.000 0.535 91 T N 5.343 119.990 114.554 0.154 0.000 2.876 91 T HA 0.608 4.955 4.350 -0.004 0.000 0.289 91 T C 0.046 174.661 174.700 -0.141 0.000 1.014 91 T CA -0.592 61.555 62.100 0.079 0.000 0.986 91 T CB 1.953 70.922 68.868 0.169 0.000 1.021 91 T HN 0.677 nan 8.240 nan 0.000 0.458 92 A N 2.005 124.700 122.820 -0.208 0.000 2.451 92 A HA 0.387 4.704 4.320 -0.004 0.000 0.266 92 A C 0.359 177.776 177.584 -0.278 0.000 1.119 92 A CA -0.168 51.467 52.037 -0.671 0.000 0.786 92 A CB -0.240 18.410 19.000 -0.582 0.000 1.061 92 A HN 1.075 nan 8.150 nan 0.000 0.503 93 Y N 1.811 121.992 120.300 -0.199 0.000 2.519 93 Y HA -0.062 4.485 4.550 -0.004 0.000 0.287 93 Y C 1.872 177.772 175.900 -0.000 0.000 1.128 93 Y CA 0.744 58.856 58.100 0.021 0.000 1.282 93 Y CB 0.410 38.908 38.460 0.064 0.000 1.027 93 Y HN 0.771 nan 8.280 nan 0.000 0.551 94 S N -0.661 115.073 115.700 0.057 0.000 2.624 94 S HA 0.133 4.601 4.470 -0.004 0.000 0.246 94 S C 0.180 174.833 174.600 0.089 0.000 1.072 94 S CA -0.612 57.634 58.200 0.077 0.000 1.045 94 S CB -0.458 62.788 63.200 0.076 0.000 0.851 94 S HN 0.189 nan 8.310 nan 0.000 0.480 95 S N 1.381 117.110 115.700 0.048 0.000 2.585 95 S HA 0.353 4.820 4.470 -0.004 0.000 0.273 95 S C 0.974 175.607 174.600 0.055 0.000 1.339 95 S CA 0.239 58.481 58.200 0.071 0.000 1.028 95 S CB 0.977 64.193 63.200 0.027 0.000 0.906 95 S HN 0.562 nan 8.310 nan 0.000 0.528 96 T N -0.757 113.828 114.554 0.051 0.000 3.010 96 T HA 0.374 4.721 4.350 -0.004 0.000 0.257 96 T C 0.435 175.141 174.700 0.009 0.000 1.020 96 T CA -0.535 61.578 62.100 0.022 0.000 0.938 96 T CB -0.141 68.730 68.868 0.006 0.000 1.049 96 T HN 0.704 nan 8.240 nan 0.000 0.522 97 R N 0.871 121.380 120.500 0.015 0.000 2.764 97 R HA 0.538 4.875 4.340 -0.004 0.000 0.270 97 R C -3.215 173.089 176.300 0.007 0.000 1.014 97 R CA -2.196 53.908 56.100 0.007 0.000 0.904 97 R CB 0.619 30.924 30.300 0.009 0.000 1.236 97 R HN 0.012 nan 8.270 nan 0.000 0.466 98 P HA 0.007 nan 4.420 nan 0.000 0.264 98 P C -0.305 177.004 177.300 0.015 0.000 1.193 98 P CA -0.206 62.891 63.100 -0.007 0.000 0.763 98 P CB 0.374 32.066 31.700 -0.013 0.000 0.810 99 V N 4.256 124.185 119.914 0.025 0.000 2.694 99 V HA -0.089 4.028 4.120 -0.004 0.000 0.306 99 V C 0.798 176.906 176.094 0.024 0.000 1.054 99 V CA 0.623 62.953 62.300 0.050 0.000 1.161 99 V CB -0.340 31.526 31.823 0.071 0.000 0.916 99 V HN 0.520 nan 8.190 nan 0.000 0.490 100 Q N 2.909 122.720 119.800 0.018 0.000 2.322 100 Q HA 0.484 4.821 4.340 -0.004 0.000 0.265 100 Q C -0.987 175.001 176.000 -0.020 0.000 0.985 100 Q CA -0.642 55.161 55.803 -0.000 0.000 0.849 100 Q CB 2.266 31.005 28.738 0.002 0.000 1.274 100 Q HN 0.620 nan 8.270 nan 0.000 0.449 101 V N 5.045 124.947 119.914 -0.020 0.000 2.432 101 V HA 0.104 4.222 4.120 -0.004 0.000 0.271 101 V C 0.801 176.873 176.094 -0.035 0.000 1.046 101 V CA 0.168 62.448 62.300 -0.033 0.000 0.945 101 V CB 0.867 32.684 31.823 -0.011 0.000 0.992 101 V HN 0.801 nan 8.190 nan 0.000 0.471 102 L N 3.576 124.768 121.223 -0.053 0.000 2.609 102 L HA 0.217 4.554 4.340 -0.004 0.000 0.230 102 L C 0.948 177.790 176.870 -0.047 0.000 1.087 102 L CA 0.243 55.057 54.840 -0.042 0.000 0.874 102 L CB 0.403 42.441 42.059 -0.035 0.000 1.114 102 L HN 0.759 nan 8.230 nan 0.000 0.488 103 S N -1.214 114.445 115.700 -0.067 0.000 2.607 103 S HA 0.644 5.111 4.470 -0.004 0.000 0.303 103 S C -2.765 171.810 174.600 -0.042 0.000 1.086 103 S CA -1.672 56.480 58.200 -0.079 0.000 0.995 103 S CB 1.564 64.671 63.200 -0.155 0.000 1.084 103 S HN -0.237 nan 8.310 nan 0.000 0.507 104 P HA 0.147 nan 4.420 nan 0.000 0.265 104 P C -0.879 176.451 177.300 0.050 0.000 1.193 104 P CA 0.062 63.165 63.100 0.006 0.000 0.765 104 P CB 0.190 31.889 31.700 -0.001 0.000 0.823 105 Q N 3.154 123.013 119.800 0.098 0.000 2.569 105 Q HA 0.419 4.756 4.340 -0.004 0.000 0.226 105 Q C -0.213 175.894 176.000 0.178 0.000 1.136 105 Q CA 0.130 56.076 55.803 0.240 0.000 0.947 105 Q CB 0.256 29.128 28.738 0.223 0.000 1.218 105 Q HN 0.487 nan 8.270 nan 0.000 0.547 106 I N 0.478 121.176 120.570 0.214 0.000 2.582 106 I HA 0.707 4.874 4.170 -0.004 0.000 0.292 106 I C -0.492 175.722 176.117 0.163 0.000 1.066 106 I CA -1.104 60.260 61.300 0.107 0.000 1.053 106 I CB 2.207 40.245 38.000 0.065 0.000 1.241 106 I HN 0.316 nan 8.210 nan 0.000 0.421 107 A N 5.104 127.954 122.820 0.051 0.000 2.350 107 A HA 0.894 5.211 4.320 -0.004 0.000 0.318 107 A C -1.019 176.535 177.584 -0.051 0.000 1.132 107 A CA -0.598 51.457 52.037 0.029 0.000 0.811 107 A CB 1.736 20.676 19.000 -0.100 0.000 1.313 107 A HN 0.401 nan 8.150 nan 0.000 0.454 108 V N 1.150 121.002 119.914 -0.104 0.000 2.417 108 V HA 0.463 4.580 4.120 -0.004 0.000 0.291 108 V C -0.560 175.371 176.094 -0.272 0.000 1.024 108 V CA -0.432 61.771 62.300 -0.161 0.000 0.861 108 V CB 1.370 33.131 31.823 -0.102 0.000 0.985 108 V HN 0.610 nan 8.190 nan 0.000 0.436 109 V N 4.152 123.807 119.914 -0.432 0.000 2.417 109 V HA 0.497 4.614 4.120 -0.004 0.000 0.291 109 V C 0.308 176.261 176.094 -0.236 0.000 1.024 109 V CA -0.267 61.765 62.300 -0.448 0.000 0.861 109 V CB 1.976 33.352 31.823 -0.745 0.000 0.985 109 V HN 0.936 nan 8.190 nan 0.000 0.436 110 T N 2.484 116.933 114.554 -0.175 0.000 2.943 110 T HA 0.288 4.635 4.350 -0.004 0.000 0.284 110 T C 1.186 175.560 174.700 -0.543 0.000 1.015 110 T CA -0.067 61.916 62.100 -0.194 0.000 1.042 110 T CB 1.110 69.823 68.868 -0.258 0.000 1.055 110 T HN 0.985 nan 8.240 nan 0.000 0.500 111 H N 0.608 119.085 119.070 -0.988 0.000 2.489 111 H HA -0.078 4.475 4.556 -0.005 0.000 0.295 111 H C 1.381 176.159 175.328 -0.916 0.000 1.082 111 H CA 1.738 56.654 56.048 -1.886 0.000 1.295 111 H CB -0.171 28.642 29.762 -1.582 0.000 1.380 111 H HN 0.547 nan 8.280 nan 0.000 0.548 112 D N -0.092 119.698 120.400 -1.016 0.000 2.363 112 D HA 0.039 4.677 4.640 -0.004 0.000 0.226 112 D C 1.723 177.818 176.300 -0.343 0.000 1.020 112 D CA 0.627 54.280 54.000 -0.579 0.000 0.892 112 D CB -0.512 39.968 40.800 -0.532 0.000 0.900 112 D HN 0.690 nan 8.370 nan 0.000 0.531 113 G N 0.075 108.684 108.800 -0.318 0.000 2.176 113 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.253 113 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.253 113 G C 0.353 175.140 174.900 -0.189 0.000 0.979 113 G CA 0.380 45.385 45.100 -0.159 0.000 0.641 113 G HN 0.833 nan 8.290 nan 0.000 0.530 114 S N -0.671 114.876 115.700 -0.256 0.000 2.584 114 S HA 0.717 5.184 4.470 -0.004 0.000 0.273 114 S C -0.059 174.314 174.600 -0.377 0.000 1.311 114 S CA -0.149 57.877 58.200 -0.290 0.000 1.034 114 S CB 2.602 65.652 63.200 -0.249 0.000 0.939 114 S HN 1.107 nan 8.310 nan 0.000 0.513 115 V N 3.394 122.954 119.914 -0.590 0.000 2.531 115 V HA 0.540 4.658 4.120 -0.004 0.000 0.301 115 V C -0.443 175.244 176.094 -0.677 0.000 1.034 115 V CA -0.663 61.192 62.300 -0.742 0.000 0.865 115 V CB 1.463 32.529 31.823 -1.261 0.000 0.995 115 V HN 1.012 nan 8.190 nan 0.000 0.424 116 M N 5.871 125.236 119.600 -0.390 0.000 2.294 116 M HA 0.664 5.141 4.480 -0.004 0.000 0.335 116 M C -1.557 174.708 176.300 -0.059 0.000 1.079 116 M CA -0.263 54.908 55.300 -0.215 0.000 0.982 116 M CB 1.288 33.804 32.600 -0.139 0.000 1.651 116 M HN 0.632 nan 8.290 nan 0.000 0.437 117 F N 6.649 126.504 119.950 -0.160 0.000 2.562 117 F HA 0.638 5.161 4.527 -0.006 0.000 0.319 117 F C -1.596 174.187 175.800 -0.028 0.000 1.154 117 F CA -0.803 57.164 58.000 -0.055 0.000 0.931 117 F CB 1.168 40.219 39.000 0.084 0.000 1.198 117 F HN 0.521 nan 8.300 nan 0.000 0.444 118 I N 8.043 128.381 120.570 -0.388 0.000 2.782 118 I HA 0.251 4.418 4.170 -0.004 0.000 0.279 118 I C -2.506 173.275 176.117 -0.560 0.000 1.247 118 I CA -1.701 59.342 61.300 -0.429 0.000 1.062 118 I CB 0.977 38.822 38.000 -0.259 0.000 1.421 118 I HN 0.297 nan 8.210 nan 0.000 0.558 119 P HA 0.255 nan 4.420 nan 0.000 0.281 119 P C -0.318 176.793 177.300 -0.315 0.000 1.252 119 P CA -0.085 62.705 63.100 -0.517 0.000 0.778 119 P CB 1.637 33.005 31.700 -0.554 0.000 0.895 120 A N 4.222 126.892 122.820 -0.251 0.000 2.331 120 A HA 0.499 4.817 4.320 -0.004 0.000 0.283 120 A C -0.144 177.334 177.584 -0.176 0.000 1.142 120 A CA -0.167 51.804 52.037 -0.111 0.000 0.812 120 A CB 0.198 19.182 19.000 -0.027 0.000 1.074 120 A HN 0.558 nan 8.150 nan 0.000 0.497 121 Q N 0.475 120.080 119.800 -0.324 0.000 2.421 121 Q HA 0.562 4.899 4.340 -0.004 0.000 0.280 121 Q C -0.631 175.205 176.000 -0.272 0.000 1.085 121 Q CA -0.578 55.031 55.803 -0.322 0.000 0.807 121 Q CB 2.218 30.728 28.738 -0.380 0.000 1.405 121 Q HN 0.725 nan 8.270 nan 0.000 0.419 122 R N 1.611 122.061 120.500 -0.084 0.000 2.295 122 R HA 0.608 4.946 4.340 -0.004 0.000 0.324 122 R C -1.591 174.773 176.300 0.107 0.000 0.968 122 R CA -0.708 55.407 56.100 0.026 0.000 0.837 122 R CB 0.649 30.962 30.300 0.021 0.000 1.133 122 R HN 0.666 nan 8.270 nan 0.000 0.450 123 L N 2.737 124.103 121.223 0.239 0.000 2.362 123 L HA 0.445 4.783 4.340 -0.004 0.000 0.275 123 L C -1.127 175.894 176.870 0.251 0.000 0.998 123 L CA -0.023 54.993 54.840 0.294 0.000 0.820 123 L CB 2.354 44.713 42.059 0.500 0.000 1.270 123 L HN 0.476 nan 8.230 nan 0.000 0.415 124 S N 5.091 120.885 115.700 0.157 0.000 2.442 124 S HA 0.749 5.217 4.470 -0.004 0.000 0.297 124 S C -0.762 173.913 174.600 0.125 0.000 1.131 124 S CA -0.349 57.887 58.200 0.059 0.000 1.092 124 S CB 0.398 63.598 63.200 -0.000 0.000 0.998 124 S HN 0.506 nan 8.310 nan 0.000 0.478 125 F N -0.044 119.891 119.950 -0.025 0.000 2.675 125 F HA 0.701 5.225 4.527 -0.005 0.000 0.324 125 F C -0.757 175.025 175.800 -0.030 0.000 1.106 125 F CA -1.717 56.258 58.000 -0.042 0.000 0.970 125 F CB 0.893 39.845 39.000 -0.081 0.000 1.385 125 F HN 0.250 nan 8.300 nan 0.000 0.489 126 M N 2.691 122.386 119.600 0.159 0.000 2.227 126 M HA 0.397 4.875 4.480 -0.004 0.000 0.349 126 M C -0.852 175.498 176.300 0.083 0.000 1.443 126 M CA 0.005 55.340 55.300 0.060 0.000 1.110 126 M CB 0.592 33.248 32.600 0.094 0.000 1.773 126 M HN 0.733 nan 8.290 nan 0.000 0.463 127 c N 3.734 122.302 118.600 -0.052 0.000 3.050 127 c HA 0.292 4.859 4.570 -0.004 0.000 0.416 127 c C -1.442 172.639 174.090 -0.016 0.000 0.994 127 c CA -0.980 55.345 56.329 -0.007 0.000 1.222 127 c CB 1.292 43.740 42.510 -0.104 0.000 1.612 127 c HN 0.885 nan 8.230 nan 0.000 0.550 128 D N 6.648 127.061 120.400 0.021 0.000 2.347 128 D HA 0.424 5.062 4.640 -0.004 0.000 0.235 128 D C -1.583 174.720 176.300 0.004 0.000 1.149 128 D CA -1.654 52.349 54.000 0.006 0.000 0.850 128 D CB 1.567 42.370 40.800 0.005 0.000 1.061 128 D HN 0.534 nan 8.370 nan 0.000 0.487 129 P HA 0.115 nan 4.420 nan 0.000 0.249 129 P C -0.309 176.946 177.300 -0.075 0.000 1.583 129 P CA -0.353 62.722 63.100 -0.042 0.000 0.988 129 P CB -0.205 31.507 31.700 0.021 0.000 1.530 130 T N 0.749 115.271 114.554 -0.053 0.000 2.871 130 T HA 0.314 4.662 4.350 -0.004 0.000 0.296 130 T C 1.506 176.158 174.700 -0.080 0.000 0.998 130 T CA 1.547 63.618 62.100 -0.049 0.000 1.162 130 T CB -0.061 68.788 68.868 -0.032 0.000 0.947 130 T HN 0.411 nan 8.240 nan 0.000 0.536 131 G N 2.126 110.884 108.800 -0.070 0.000 2.175 131 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.244 131 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.244 131 G C 1.074 175.906 174.900 -0.115 0.000 0.982 131 G CA 0.188 45.238 45.100 -0.082 0.000 0.641 131 G HN 0.693 nan 8.290 nan 0.000 0.527 132 V N 1.958 121.788 119.914 -0.139 0.000 2.594 132 V HA -0.020 4.098 4.120 -0.004 0.000 0.253 132 V C 2.132 178.213 176.094 -0.022 0.000 1.069 132 V CA 2.782 64.989 62.300 -0.154 0.000 1.082 132 V CB -0.141 31.603 31.823 -0.131 0.000 0.680 132 V HN 0.686 nan 8.190 nan 0.000 0.469 133 D N -0.351 120.046 120.400 -0.005 0.000 2.336 133 D HA 0.054 4.691 4.640 -0.004 0.000 0.228 133 D C 0.778 177.073 176.300 -0.009 0.000 1.120 133 D CA 0.649 54.654 54.000 0.009 0.000 0.839 133 D CB 0.100 40.909 40.800 0.015 0.000 0.932 133 D HN 0.591 nan 8.370 nan 0.000 0.509 134 S N -1.098 114.588 115.700 -0.025 0.000 2.766 134 S HA 0.299 4.766 4.470 -0.004 0.000 0.307 134 S C 0.989 175.573 174.600 -0.025 0.000 1.121 134 S CA -0.710 57.475 58.200 -0.025 0.000 0.980 134 S CB 2.521 65.702 63.200 -0.032 0.000 1.159 134 S HN -0.018 nan 8.310 nan 0.000 0.546 135 E N 0.081 120.268 120.200 -0.021 0.000 2.107 135 E HA -0.116 4.231 4.350 -0.004 0.000 0.191 135 E C 1.704 178.288 176.600 -0.026 0.000 0.982 135 E CA 1.001 57.390 56.400 -0.018 0.000 0.809 135 E CB -0.147 29.545 29.700 -0.013 0.000 0.756 135 E HN 0.750 nan 8.360 nan 0.000 0.459 136 E N -0.141 120.039 120.200 -0.033 0.000 2.110 136 E HA -0.043 4.304 4.350 -0.004 0.000 0.193 136 E C 0.699 177.259 176.600 -0.066 0.000 0.988 136 E CA 1.131 57.507 56.400 -0.041 0.000 0.804 136 E CB -0.119 29.558 29.700 -0.039 0.000 0.745 136 E HN 0.400 nan 8.360 nan 0.000 0.458 137 G N -1.065 107.680 108.800 -0.091 0.000 2.725 137 G HA2 0.025 3.982 3.960 -0.004 0.000 0.220 137 G HA3 0.025 3.982 3.960 -0.004 0.000 0.220 137 G C -0.355 174.399 174.900 -0.243 0.000 1.357 137 G CA -0.370 44.630 45.100 -0.167 0.000 0.866 137 G HN 0.696 nan 8.290 nan 0.000 0.548 138 A N -1.048 121.490 122.820 -0.471 0.000 2.337 138 A HA 0.938 5.255 4.320 -0.004 0.000 0.331 138 A C 0.198 177.573 177.584 -0.348 0.000 1.137 138 A CA 0.576 52.329 52.037 -0.473 0.000 0.807 138 A CB 1.671 20.244 19.000 -0.712 0.000 1.250 138 A HN 1.596 nan 8.150 nan 0.000 0.468 139 T N 0.637 115.122 114.554 -0.114 0.000 2.824 139 T HA 0.564 4.911 4.350 -0.004 0.000 0.282 139 T C -0.884 173.894 174.700 0.130 0.000 0.993 139 T CA -0.189 61.933 62.100 0.036 0.000 0.967 139 T CB 0.760 69.639 68.868 0.018 0.000 0.960 139 T HN 0.726 nan 8.240 nan 0.000 0.441 140 c N 2.306 121.045 118.600 0.231 0.000 2.994 140 c HA 0.946 5.513 4.570 -0.004 0.000 0.305 140 c C -0.313 173.860 174.090 0.137 0.000 1.251 140 c CA -0.661 55.811 56.329 0.239 0.000 1.478 140 c CB 1.270 44.027 42.510 0.411 0.000 1.922 140 c HN 1.067 nan 8.230 nan 0.000 0.472 141 A N 1.396 124.269 122.820 0.089 0.000 2.393 141 A HA 0.878 5.196 4.320 -0.004 0.000 0.306 141 A C -1.314 176.199 177.584 -0.118 0.000 1.050 141 A CA -0.474 51.547 52.037 -0.027 0.000 0.724 141 A CB 1.575 20.577 19.000 0.003 0.000 1.248 141 A HN 1.404 nan 8.150 nan 0.000 0.424 142 V N 2.508 122.257 119.914 -0.275 0.000 2.733 142 V HA 0.593 4.710 4.120 -0.004 0.000 0.306 142 V C -1.183 174.725 176.094 -0.310 0.000 1.084 142 V CA -0.745 61.311 62.300 -0.407 0.000 0.905 142 V CB 1.997 33.283 31.823 -0.895 0.000 1.010 142 V HN 0.885 nan 8.190 nan 0.000 0.424 143 K N 6.036 126.289 120.400 -0.245 0.000 2.159 143 K HA 0.605 4.923 4.320 -0.004 0.000 0.266 143 K C -1.492 174.867 176.600 -0.402 0.000 0.975 143 K CA -0.216 56.016 56.287 -0.093 0.000 0.865 143 K CB 1.968 34.558 32.500 0.150 0.000 1.087 143 K HN 0.566 nan 8.250 nan 0.000 0.446 144 F N 0.187 120.003 119.950 -0.223 0.000 2.522 144 F HA 0.650 5.174 4.527 -0.006 0.000 0.324 144 F C 0.794 176.398 175.800 -0.326 0.000 1.077 144 F CA -0.337 57.471 58.000 -0.319 0.000 0.944 144 F CB 2.519 41.529 39.000 0.017 0.000 1.175 144 F HN 0.687 nan 8.300 nan 0.000 0.468 145 G N 0.224 108.864 108.800 -0.268 0.000 2.349 145 G HA2 0.351 4.308 3.960 -0.004 0.000 0.294 145 G HA3 0.351 4.308 3.960 -0.004 0.000 0.294 145 G C -1.684 173.346 174.900 0.218 0.000 1.380 145 G CA -0.900 44.237 45.100 0.061 0.000 0.811 145 G HN 0.628 nan 8.290 nan 0.000 0.519 146 S N -0.645 115.263 115.700 0.346 0.000 2.572 146 S HA 0.178 4.645 4.470 -0.004 0.000 0.279 146 S C 0.948 175.855 174.600 0.512 0.000 1.341 146 S CA 0.048 58.485 58.200 0.395 0.000 1.043 146 S CB 0.367 63.808 63.200 0.402 0.000 0.887 146 S HN 0.615 nan 8.310 nan 0.000 0.516 147 W N 4.212 125.669 121.300 0.261 0.000 2.523 147 W HA 0.032 4.691 4.660 -0.001 0.000 0.278 147 W C 1.209 177.788 176.519 0.100 0.000 1.236 147 W CA 1.306 58.780 57.345 0.215 0.000 1.306 147 W CB 0.105 29.649 29.460 0.141 0.000 1.101 147 W HN 0.702 nan 8.180 nan 0.000 0.577 148 V N -3.199 116.770 119.914 0.092 0.000 3.502 148 V HA 0.283 4.400 4.120 -0.004 0.000 0.288 148 V C -0.614 175.392 176.094 -0.146 0.000 1.461 148 V CA -0.192 62.030 62.300 -0.131 0.000 1.029 148 V CB -0.822 30.889 31.823 -0.186 0.000 0.843 148 V HN -0.066 nan 8.190 nan 0.000 0.438 149 Y N 2.433 122.825 120.300 0.154 0.000 2.360 149 Y HA 0.736 5.283 4.550 -0.005 0.000 0.337 149 Y C 1.034 176.998 175.900 0.107 0.000 1.039 149 Y CA -0.223 57.954 58.100 0.129 0.000 1.109 149 Y CB 1.809 40.353 38.460 0.140 0.000 1.201 149 Y HN 0.312 nan 8.280 nan 0.000 0.458 150 S N 0.420 116.208 115.700 0.146 0.000 2.655 150 S HA 0.350 4.818 4.470 -0.004 0.000 0.265 150 S C 1.460 175.945 174.600 -0.192 0.000 1.240 150 S CA -0.235 57.773 58.200 -0.320 0.000 0.986 150 S CB 1.031 63.821 63.200 -0.683 0.000 0.985 150 S HN 0.914 nan 8.310 nan 0.000 0.562 151 G N -0.233 108.334 108.800 -0.388 0.000 2.470 151 G HA2 -0.071 3.887 3.960 -0.004 0.000 0.220 151 G HA3 -0.071 3.887 3.960 -0.004 0.000 0.220 151 G C 0.715 175.611 174.900 -0.007 0.000 1.121 151 G CA 0.291 45.281 45.100 -0.184 0.000 0.766 151 G HN 0.606 nan 8.290 nan 0.000 0.553 152 F N 0.612 120.481 119.950 -0.135 0.000 2.661 152 F HA 0.210 4.734 4.527 -0.004 0.000 0.298 152 F C 2.245 178.015 175.800 -0.050 0.000 1.137 152 F CA 0.351 58.305 58.000 -0.077 0.000 1.454 152 F CB 0.170 39.126 39.000 -0.073 0.000 1.103 152 F HN 0.229 nan 8.300 nan 0.000 0.577 153 E N -0.822 119.458 120.200 0.134 0.000 2.332 153 E HA 0.275 4.622 4.350 -0.004 0.000 0.202 153 E C 0.179 176.747 176.600 -0.053 0.000 0.877 153 E CA 0.394 56.811 56.400 0.028 0.000 0.979 153 E CB 0.919 30.651 29.700 0.054 0.000 0.969 153 E HN 0.075 nan 8.360 nan 0.000 0.495 154 I N 1.830 122.403 120.570 0.006 0.000 2.439 154 I HA 0.201 4.368 4.170 -0.004 0.000 0.283 154 I C -1.158 174.996 176.117 0.062 0.000 1.023 154 I CA -0.824 60.489 61.300 0.021 0.000 1.100 154 I CB 1.562 39.593 38.000 0.052 0.000 1.238 154 I HN -0.070 nan 8.210 nan 0.000 0.445 155 D N 7.707 128.144 120.400 0.060 0.000 2.280 155 D HA 0.363 5.001 4.640 -0.004 0.000 0.243 155 D C -0.588 175.759 176.300 0.078 0.000 1.129 155 D CA 0.002 54.042 54.000 0.067 0.000 0.848 155 D CB 1.043 41.882 40.800 0.064 0.000 1.107 155 D HN 0.323 nan 8.370 nan 0.000 0.471 156 L N 3.811 125.085 121.223 0.084 0.000 2.334 156 L HA 0.434 4.772 4.340 -0.004 0.000 0.277 156 L C 0.694 177.607 176.870 0.071 0.000 1.075 156 L CA -0.471 54.421 54.840 0.087 0.000 0.804 156 L CB 0.964 43.085 42.059 0.104 0.000 1.174 156 L HN 0.244 nan 8.230 nan 0.000 0.438 157 K N 0.928 121.364 120.400 0.061 0.000 2.480 157 K HA 0.626 4.943 4.320 -0.004 0.000 0.258 157 K C -0.866 175.753 176.600 0.031 0.000 0.990 157 K CA -0.834 55.481 56.287 0.047 0.000 0.857 157 K CB 2.455 34.980 32.500 0.043 0.000 1.384 157 K HN 0.622 nan 8.250 nan 0.000 0.446 158 T N -2.682 111.889 114.554 0.028 0.000 2.885 158 T HA 0.295 4.642 4.350 -0.004 0.000 0.285 158 T C 0.044 174.752 174.700 0.012 0.000 1.019 158 T CA -0.794 61.314 62.100 0.014 0.000 1.010 158 T CB 1.474 70.359 68.868 0.030 0.000 1.022 158 T HN 0.409 nan 8.240 nan 0.000 0.466 159 D N 0.586 120.988 120.400 0.003 0.000 2.271 159 D HA 0.087 4.725 4.640 -0.004 0.000 0.206 159 D C 0.769 177.075 176.300 0.009 0.000 0.967 159 D CA 0.922 54.925 54.000 0.004 0.000 0.867 159 D CB 0.585 41.383 40.800 -0.003 0.000 0.960 159 D HN 0.662 nan 8.370 nan 0.000 0.509 160 T N 0.220 114.781 114.554 0.012 0.000 2.894 160 T HA 0.181 4.528 4.350 -0.004 0.000 0.309 160 T C -1.051 173.664 174.700 0.026 0.000 1.208 160 T CA -0.741 61.369 62.100 0.017 0.000 1.016 160 T CB 2.053 70.930 68.868 0.015 0.000 1.192 160 T HN -0.154 nan 8.240 nan 0.000 0.491 161 D N 1.663 122.079 120.400 0.027 0.000 2.363 161 D HA 0.122 4.760 4.640 -0.004 0.000 0.214 161 D C 0.051 176.369 176.300 0.031 0.000 1.093 161 D CA -0.053 53.967 54.000 0.033 0.000 0.837 161 D CB 0.304 41.121 40.800 0.029 0.000 0.948 161 D HN 0.278 nan 8.370 nan 0.000 0.507 162 Q N 0.856 120.672 119.800 0.027 0.000 2.278 162 Q HA 0.325 4.663 4.340 -0.004 0.000 0.257 162 Q C -0.164 175.856 176.000 0.033 0.000 0.928 162 Q CA -0.764 55.053 55.803 0.023 0.000 0.932 162 Q CB 2.469 31.217 28.738 0.017 0.000 1.221 162 Q HN 0.014 nan 8.270 nan 0.000 0.434 163 V N 2.499 122.432 119.914 0.032 0.000 2.715 163 V HA -0.055 4.063 4.120 -0.004 0.000 0.299 163 V C 0.440 176.556 176.094 0.037 0.000 1.054 163 V CA -0.262 62.067 62.300 0.048 0.000 1.077 163 V CB 0.919 32.755 31.823 0.023 0.000 0.972 163 V HN 0.650 nan 8.190 nan 0.000 0.484 164 D N 4.045 124.475 120.400 0.051 0.000 2.358 164 D HA 0.142 4.779 4.640 -0.004 0.000 0.258 164 D C 0.436 176.763 176.300 0.045 0.000 1.223 164 D CA 0.242 54.268 54.000 0.043 0.000 0.886 164 D CB 0.780 41.608 40.800 0.048 0.000 1.120 164 D HN 0.449 nan 8.370 nan 0.000 0.482 165 L N 2.975 124.221 121.223 0.039 0.000 2.728 165 L HA 0.046 4.384 4.340 -0.004 0.000 0.238 165 L C 2.070 178.994 176.870 0.090 0.000 1.143 165 L CA -0.033 54.840 54.840 0.055 0.000 0.937 165 L CB 0.023 42.080 42.059 -0.003 0.000 1.225 165 L HN 0.392 nan 8.230 nan 0.000 0.507 166 S N -0.909 114.831 115.700 0.067 0.000 2.447 166 S HA -0.109 4.359 4.470 -0.004 0.000 0.233 166 S C 1.569 176.215 174.600 0.077 0.000 1.006 166 S CA 0.945 59.184 58.200 0.065 0.000 0.957 166 S CB -0.191 63.038 63.200 0.050 0.000 0.773 166 S HN 0.437 nan 8.310 nan 0.000 0.507 167 S N -0.504 115.241 115.700 0.075 0.000 2.588 167 S HA 0.321 4.788 4.470 -0.004 0.000 0.245 167 S C -0.244 174.402 174.600 0.077 0.000 1.021 167 S CA -0.864 57.372 58.200 0.061 0.000 1.006 167 S CB -0.790 62.425 63.200 0.026 0.000 0.830 167 S HN 0.479 nan 8.310 nan 0.000 0.468 168 Y N 3.001 123.311 120.300 0.017 0.000 2.526 168 Y HA 0.267 4.816 4.550 -0.002 0.000 0.330 168 Y C 0.214 176.174 175.900 0.101 0.000 1.156 168 Y CA -1.093 57.034 58.100 0.045 0.000 1.419 168 Y CB 0.129 38.610 38.460 0.035 0.000 1.250 168 Y HN 0.425 nan 8.280 nan 0.000 0.540 169 Y N 6.263 126.189 120.300 -0.623 0.000 2.745 169 Y HA 0.190 4.739 4.550 -0.000 0.000 0.335 169 Y C 0.923 176.696 175.900 -0.212 0.000 1.212 169 Y CA -0.355 57.523 58.100 -0.371 0.000 1.535 169 Y CB 0.450 38.678 38.460 -0.386 0.000 1.220 169 Y HN 0.775 nan 8.280 nan 0.000 0.531 170 A N 3.661 126.279 122.820 -0.336 0.000 2.209 170 A HA -0.020 4.298 4.320 -0.004 0.000 0.212 170 A C 1.497 178.813 177.584 -0.446 0.000 1.158 170 A CA 1.346 53.227 52.037 -0.259 0.000 0.742 170 A CB -0.213 18.712 19.000 -0.125 0.000 0.790 170 A HN 0.607 nan 8.150 nan 0.000 0.472 171 S N -0.553 114.525 115.700 -1.036 0.000 2.741 171 S HA 0.226 4.693 4.470 -0.004 0.000 0.247 171 S C 0.444 174.696 174.600 -0.581 0.000 1.050 171 S CA -0.129 57.634 58.200 -0.728 0.000 1.025 171 S CB 0.036 62.894 63.200 -0.571 0.000 0.897 171 S HN 0.494 nan 8.310 nan 0.000 0.508 172 S N 1.615 117.053 115.700 -0.437 0.000 2.572 172 S HA 0.115 4.583 4.470 -0.004 0.000 0.267 172 S C 1.384 175.983 174.600 -0.003 0.000 1.361 172 S CA -0.093 58.113 58.200 0.009 0.000 1.009 172 S CB 0.417 63.690 63.200 0.122 0.000 0.888 172 S HN 0.208 nan 8.310 nan 0.000 0.553 173 K N 1.346 121.734 120.400 -0.021 0.000 2.288 173 K HA 0.018 4.335 4.320 -0.004 0.000 0.201 173 K C -0.421 175.900 176.600 -0.466 0.000 1.048 173 K CA 1.018 57.127 56.287 -0.298 0.000 0.956 173 K CB -0.231 31.973 32.500 -0.492 0.000 0.746 173 K HN 0.632 nan 8.250 nan 0.000 0.461 174 Y N 1.137 121.547 120.300 0.182 0.000 2.425 174 Y HA 0.205 4.751 4.550 -0.006 0.000 0.344 174 Y C 0.167 176.225 175.900 0.262 0.000 0.969 174 Y CA -1.447 56.797 58.100 0.239 0.000 1.052 174 Y CB 1.397 40.058 38.460 0.335 0.000 1.215 174 Y HN -0.032 nan 8.280 nan 0.000 0.451 175 E N 2.578 122.970 120.200 0.319 0.000 2.222 175 E HA 0.537 4.884 4.350 -0.004 0.000 0.272 175 E C -1.043 175.616 176.600 0.099 0.000 0.982 175 E CA -0.848 55.664 56.400 0.187 0.000 0.842 175 E CB 1.658 31.424 29.700 0.110 0.000 1.144 175 E HN 0.369 nan 8.360 nan 0.000 0.397 176 I N 3.731 124.225 120.570 -0.126 0.000 2.312 176 I HA 0.047 4.214 4.170 -0.004 0.000 0.291 176 I C 1.058 177.140 176.117 -0.059 0.000 1.031 176 I CA -0.309 60.901 61.300 -0.150 0.000 1.293 176 I CB 0.607 38.357 38.000 -0.416 0.000 1.403 176 I HN 0.767 nan 8.210 nan 0.000 0.484 177 L N 4.313 125.540 121.223 0.006 0.000 2.127 177 L HA 0.007 4.345 4.340 -0.004 0.000 0.203 177 L C 0.864 177.728 176.870 -0.010 0.000 1.080 177 L CA 0.783 55.624 54.840 0.002 0.000 0.768 177 L CB -0.193 41.874 42.059 0.012 0.000 0.924 177 L HN 0.818 nan 8.230 nan 0.000 0.444 178 S N -1.339 114.357 115.700 -0.007 0.000 2.567 178 S HA 0.753 5.221 4.470 -0.004 0.000 0.270 178 S C -1.186 173.404 174.600 -0.017 0.000 1.152 178 S CA -0.354 57.838 58.200 -0.014 0.000 0.835 178 S CB 2.280 65.478 63.200 -0.003 0.000 1.115 178 S HN 0.099 nan 8.310 nan 0.000 0.459 179 A N 1.664 124.468 122.820 -0.026 0.000 2.442 179 A HA 0.810 5.127 4.320 -0.004 0.000 0.284 179 A C -0.226 177.345 177.584 -0.022 0.000 1.058 179 A CA -0.233 51.783 52.037 -0.035 0.000 0.738 179 A CB 0.980 19.943 19.000 -0.062 0.000 1.242 179 A HN 1.791 nan 8.150 nan 0.000 0.421 180 T N -0.099 114.443 114.554 -0.020 0.000 2.924 180 T HA 0.764 5.112 4.350 -0.004 0.000 0.291 180 T C -0.698 174.001 174.700 -0.002 0.000 1.045 180 T CA -0.674 61.425 62.100 -0.002 0.000 1.015 180 T CB 1.639 70.510 68.868 0.005 0.000 1.103 180 T HN 0.940 nan 8.240 nan 0.000 0.496 181 Q N 0.657 120.478 119.800 0.034 0.000 2.303 181 Q HA 0.596 4.934 4.340 -0.004 0.000 0.267 181 Q C -1.536 174.507 176.000 0.072 0.000 1.011 181 Q CA -0.876 54.970 55.803 0.070 0.000 0.740 181 Q CB 1.684 30.524 28.738 0.170 0.000 1.250 181 Q HN 0.626 nan 8.270 nan 0.000 0.458 182 T N 2.009 116.604 114.554 0.069 0.000 2.841 182 T HA 0.388 4.735 4.350 -0.004 0.000 0.285 182 T C -0.577 174.169 174.700 0.076 0.000 0.991 182 T CA -0.736 61.401 62.100 0.061 0.000 0.966 182 T CB 1.597 70.492 68.868 0.044 0.000 0.962 182 T HN 0.577 nan 8.240 nan 0.000 0.438 183 R N 2.441 122.984 120.500 0.072 0.000 2.537 183 R HA 0.236 4.574 4.340 -0.004 0.000 0.280 183 R C -0.474 175.868 176.300 0.070 0.000 1.058 183 R CA 0.245 56.392 56.100 0.077 0.000 1.057 183 R CB 0.424 30.764 30.300 0.066 0.000 0.973 183 R HN 0.634 nan 8.270 nan 0.000 0.438 184 Q N 2.234 122.081 119.800 0.080 0.000 2.389 184 Q HA 0.390 4.728 4.340 -0.004 0.000 0.277 184 Q C -1.481 174.559 176.000 0.067 0.000 1.082 184 Q CA -1.032 54.811 55.803 0.067 0.000 0.810 184 Q CB 3.066 31.845 28.738 0.068 0.000 1.374 184 Q HN 0.348 nan 8.270 nan 0.000 0.422 185 V N 2.396 122.342 119.914 0.052 0.000 2.398 185 V HA 0.311 4.428 4.120 -0.004 0.000 0.286 185 V C -0.303 175.810 176.094 0.031 0.000 1.026 185 V CA -0.612 61.713 62.300 0.041 0.000 0.868 185 V CB 1.531 33.387 31.823 0.054 0.000 0.982 185 V HN 0.657 nan 8.190 nan 0.000 0.443 186 Q N 3.130 122.920 119.800 -0.017 0.000 2.301 186 Q HA 0.567 4.905 4.340 -0.004 0.000 0.267 186 Q C -1.124 174.766 176.000 -0.183 0.000 1.035 186 Q CA -0.672 55.062 55.803 -0.116 0.000 0.856 186 Q CB 2.706 31.296 28.738 -0.247 0.000 1.337 186 Q HN 0.712 nan 8.270 nan 0.000 0.450 187 H N 0.424 119.343 119.070 -0.251 0.000 2.747 187 H HA 0.407 4.961 4.556 -0.004 0.000 0.371 187 H C -1.188 173.901 175.328 -0.398 0.000 1.161 187 H CA -0.417 55.528 56.048 -0.172 0.000 1.167 187 H CB 1.532 31.251 29.762 -0.072 0.000 1.732 187 H HN 0.516 nan 8.280 nan 0.000 0.544 188 Y N 0.014 120.356 120.300 0.072 0.000 2.409 188 Y HA 0.022 4.569 4.550 -0.004 0.000 0.343 188 Y C 1.594 177.505 175.900 0.018 0.000 0.973 188 Y CA -0.575 57.509 58.100 -0.026 0.000 1.064 188 Y CB 1.941 40.300 38.460 -0.167 0.000 1.207 188 Y HN 0.633 nan 8.280 nan 0.000 0.452 189 S N -0.789 114.999 115.700 0.146 0.000 2.419 189 S HA -0.250 4.217 4.470 -0.004 0.000 0.235 189 S C 1.901 176.549 174.600 0.080 0.000 1.019 189 S CA 1.341 59.593 58.200 0.087 0.000 0.982 189 S CB -1.143 62.088 63.200 0.052 0.000 0.789 189 S HN 0.911 nan 8.310 nan 0.000 0.490 190 C N 0.608 119.954 119.300 0.078 0.000 2.425 190 C HA 0.260 4.718 4.460 -0.004 0.000 0.277 190 C C 1.260 176.294 174.990 0.073 0.000 1.280 190 C CA -0.986 58.060 59.018 0.045 0.000 1.744 190 C CB -1.885 25.852 27.740 -0.005 0.000 1.989 190 C HN 0.626 nan 8.230 nan 0.000 0.491 191 C N 1.302 120.676 119.300 0.124 0.000 2.626 191 C HA 0.525 4.982 4.460 -0.004 0.000 0.310 191 C C -0.878 174.225 174.990 0.188 0.000 1.191 191 C CA -0.625 58.485 59.018 0.153 0.000 1.517 191 C CB 1.674 29.529 27.740 0.192 0.000 2.102 191 C HN 0.392 nan 8.230 nan 0.000 0.479 192 P HA -0.005 nan 4.420 nan 0.000 0.224 192 P C 0.028 177.378 177.300 0.083 0.000 1.157 192 P CA 1.024 64.217 63.100 0.156 0.000 0.799 192 P CB 0.424 32.212 31.700 0.147 0.000 0.809 193 E N 2.182 122.342 120.200 -0.067 0.000 2.390 193 E HA 0.232 4.580 4.350 -0.004 0.000 0.261 193 E C -2.162 174.036 176.600 -0.671 0.000 1.076 193 E CA -2.004 54.054 56.400 -0.571 0.000 0.905 193 E CB -0.566 28.736 29.700 -0.664 0.000 0.984 193 E HN 0.282 nan 8.360 nan 0.000 0.427 194 P HA 0.169 nan 4.420 nan 0.000 0.286 194 P C -1.359 175.515 177.300 -0.710 0.000 1.261 194 P CA -0.375 62.215 63.100 -0.851 0.000 0.821 194 P CB 0.495 31.869 31.700 -0.544 0.000 1.013 195 Y N 1.486 121.605 120.300 -0.301 0.000 2.376 195 Y HA 0.414 4.961 4.550 -0.005 0.000 0.340 195 Y C 0.434 176.316 175.900 -0.030 0.000 0.965 195 Y CA -0.914 57.133 58.100 -0.089 0.000 1.078 195 Y CB 1.696 40.183 38.460 0.045 0.000 1.193 195 Y HN 0.118 nan 8.280 nan 0.000 0.452 196 I N 3.136 123.799 120.570 0.155 0.000 2.441 196 I HA 0.386 4.554 4.170 -0.004 0.000 0.295 196 I C -0.686 175.563 176.117 0.220 0.000 0.994 196 I CA -1.030 60.353 61.300 0.140 0.000 1.144 196 I CB 1.283 39.342 38.000 0.098 0.000 1.314 196 I HN 0.720 nan 8.210 nan 0.000 0.445 197 D N 3.783 124.304 120.400 0.202 0.000 2.552 197 D HA 0.613 5.250 4.640 -0.004 0.000 0.239 197 D C -1.275 175.134 176.300 0.181 0.000 1.139 197 D CA -0.662 53.478 54.000 0.235 0.000 0.914 197 D CB 2.170 43.160 40.800 0.316 0.000 1.461 197 D HN 0.131 nan 8.370 nan 0.000 0.462 198 V N 1.132 121.169 119.914 0.204 0.000 2.357 198 V HA 0.342 4.459 4.120 -0.004 0.000 0.284 198 V C -0.319 175.897 176.094 0.203 0.000 1.018 198 V CA -0.880 61.540 62.300 0.201 0.000 0.841 198 V CB 1.082 33.051 31.823 0.245 0.000 0.991 198 V HN 0.668 nan 8.190 nan 0.000 0.437 199 N N 4.293 123.068 118.700 0.125 0.000 2.420 199 N HA 0.298 5.035 4.740 -0.004 0.000 0.249 199 N C -0.837 174.681 175.510 0.013 0.000 1.033 199 N CA -0.725 52.366 53.050 0.068 0.000 0.944 199 N CB 1.063 39.580 38.487 0.049 0.000 1.113 199 N HN 0.533 nan 8.380 nan 0.000 0.502 200 L N 5.889 127.075 121.223 -0.062 0.000 2.268 200 L HA 0.320 4.657 4.340 -0.004 0.000 0.289 200 L C -1.112 175.665 176.870 -0.154 0.000 1.064 200 L CA -0.307 54.417 54.840 -0.193 0.000 0.824 200 L CB 0.894 42.686 42.059 -0.445 0.000 1.202 200 L HN 0.208 nan 8.230 nan 0.000 0.433 201 V N 6.389 126.250 119.914 -0.089 0.000 2.357 201 V HA 0.460 4.577 4.120 -0.004 0.000 0.284 201 V C -0.290 175.790 176.094 -0.024 0.000 1.018 201 V CA -0.587 61.690 62.300 -0.039 0.000 0.841 201 V CB 1.610 33.428 31.823 -0.008 0.000 0.991 201 V HN 0.488 nan 8.190 nan 0.000 0.437 202 V N 5.123 125.046 119.914 0.014 0.000 2.448 202 V HA 0.499 4.617 4.120 -0.004 0.000 0.295 202 V C -0.132 176.081 176.094 0.198 0.000 1.025 202 V CA -0.910 61.425 62.300 0.057 0.000 0.859 202 V CB 1.848 33.670 31.823 -0.001 0.000 0.988 202 V HN 0.852 nan 8.190 nan 0.000 0.431 203 K N 5.454 125.952 120.400 0.162 0.000 2.235 203 K HA 0.774 5.092 4.320 -0.004 0.000 0.266 203 K C -1.142 175.597 176.600 0.231 0.000 0.980 203 K CA -0.429 55.954 56.287 0.161 0.000 0.849 203 K CB 1.197 33.724 32.500 0.046 0.000 1.098 203 K HN 0.620 nan 8.250 nan 0.000 0.445 204 F N 1.258 121.201 119.950 -0.013 0.000 2.668 204 F HA 0.629 5.154 4.527 -0.003 0.000 0.309 204 F C -1.309 174.524 175.800 0.055 0.000 1.117 204 F CA -1.153 56.853 58.000 0.009 0.000 0.951 204 F CB 1.209 40.210 39.000 0.001 0.000 1.323 204 F HN 0.554 nan 8.300 nan 0.000 0.451 205 R N 0.478 121.068 120.500 0.150 0.000 2.781 205 R HA 0.489 4.826 4.340 -0.004 0.000 0.269 205 R C -1.618 174.849 176.300 0.278 0.000 1.025 205 R CA -0.994 55.160 56.100 0.091 0.000 0.914 205 R CB 1.722 32.028 30.300 0.009 0.000 1.236 205 R HN 0.810 nan 8.270 nan 0.000 0.465 206 E N 1.560 121.882 120.200 0.203 0.000 2.413 206 E HA 0.049 4.396 4.350 -0.004 0.000 0.263 206 E C -0.337 176.278 176.600 0.024 0.000 1.015 206 E CA 0.027 56.471 56.400 0.072 0.000 0.916 206 E CB 0.729 30.437 29.700 0.013 0.000 0.947 206 E HN 0.188 nan 8.360 nan 0.000 0.440 207 R N 2.441 122.921 120.500 -0.033 0.000 2.543 207 R HA 0.168 4.506 4.340 -0.004 0.000 0.277 207 R C 0.200 176.486 176.300 -0.025 0.000 1.074 207 R CA 0.245 56.335 56.100 -0.017 0.000 1.076 207 R CB 0.649 30.927 30.300 -0.037 0.000 0.993 207 R HN 0.408 nan 8.270 nan 0.000 0.459 208 R N 0.000 120.493 120.500 -0.012 0.000 2.786 208 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 208 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 208 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535