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 1ogq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELcNPQDKQA LLQIKKDLGN PTTLSSWLPT TDccNRTWLG VLcDTDTQTY DATA SEQUENCE RVNNLDLSGL NLPKPYPIPS SLANLPYLNF LYIGGINNLV GPIPPAIAKL DATA SEQUENCE TQLHYLYITH TNVSGAIPDF LSQIKTLVTL DFSYNALSGT LPPSISSLPN DATA SEQUENCE LVGITFDGNR ISGAIPDSYG SFSKLFTSMT ISRNRLTGKI PPTFANLNLA DATA SEQUENCE FVDLSRNMLE GDASVLFGSD KNTQKIHLAK NSLAFDLGKV GLSKNLNGLD DATA SEQUENCE LRNNRIYGTL PQGLTQLKFL HSLNVSFNNL cGEIPQGGNL QRFDVSAYAN DATA SEQUENCE NKcLcGSPLP AcT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.531 176.600 -0.115 0.000 1.382 1 E CA 0.000 56.350 56.400 -0.084 0.000 0.976 1 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 2 L N 2.687 123.819 121.223 -0.150 0.000 2.156 2 L HA 0.226 4.566 4.340 -0.000 0.000 0.208 2 L C 0.877 177.645 176.870 -0.170 0.000 1.095 2 L CA 1.072 55.799 54.840 -0.188 0.000 0.770 2 L CB 0.040 41.952 42.059 -0.245 0.000 0.914 2 L HN 0.824 nan 8.230 nan 0.000 0.439 3 c N 2.417 120.900 118.600 -0.195 0.000 2.523 3 c HA -0.046 4.524 4.570 -0.000 0.000 0.406 3 c C 0.986 174.979 174.090 -0.163 0.000 1.449 3 c CA -0.593 55.599 56.329 -0.228 0.000 1.588 3 c CB -1.792 40.512 42.510 -0.343 0.000 2.514 3 c HN 0.563 nan 8.230 nan 0.000 0.606 4 N N 7.144 125.757 118.700 -0.146 0.000 2.483 4 N HA 0.078 4.818 4.740 -0.000 0.000 0.264 4 N C -1.303 174.156 175.510 -0.085 0.000 1.197 4 N CA -0.889 52.100 53.050 -0.102 0.000 0.927 4 N CB 1.363 39.789 38.487 -0.102 0.000 1.065 4 N HN 0.488 nan 8.380 nan 0.000 0.461 5 P HA -0.159 nan 4.420 nan 0.000 0.216 5 P C 0.864 178.157 177.300 -0.011 0.000 1.150 5 P CA 1.399 64.482 63.100 -0.028 0.000 0.843 5 P CB 0.355 32.047 31.700 -0.013 0.000 0.787 6 Q N -0.524 119.274 119.800 -0.005 0.000 2.137 6 Q HA -0.080 4.260 4.340 -0.000 0.000 0.198 6 Q C 1.788 177.798 176.000 0.016 0.000 0.960 6 Q CA 1.120 56.934 55.803 0.017 0.000 0.847 6 Q CB -1.044 27.713 28.738 0.033 0.000 0.915 6 Q HN 0.325 nan 8.270 nan 0.000 0.448 7 D N 1.023 121.415 120.400 -0.014 0.000 2.117 7 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 7 D C 1.768 178.037 176.300 -0.052 0.000 0.987 7 D CA 0.958 54.939 54.000 -0.031 0.000 0.829 7 D CB 0.006 40.753 40.800 -0.088 0.000 0.961 7 D HN 0.209 nan 8.370 nan 0.000 0.460 8 K N 0.339 120.690 120.400 -0.082 0.000 2.032 8 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 8 K C 1.971 178.620 176.600 0.082 0.000 1.048 8 K CA 1.154 57.409 56.287 -0.052 0.000 0.927 8 K CB 0.186 32.649 32.500 -0.061 0.000 0.712 8 K HN -0.013 nan 8.250 nan 0.000 0.441 9 Q N -0.305 119.535 119.800 0.067 0.000 2.167 9 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 9 Q C 2.008 178.072 176.000 0.106 0.000 0.970 9 Q CA 1.352 57.210 55.803 0.092 0.000 0.855 9 Q CB -0.207 28.571 28.738 0.066 0.000 0.911 9 Q HN 0.404 nan 8.270 nan 0.000 0.438 10 A N 0.735 123.609 122.820 0.090 0.000 1.898 10 A HA -0.106 4.213 4.320 -0.000 0.000 0.216 10 A C 2.257 179.936 177.584 0.158 0.000 1.181 10 A CA 0.918 53.018 52.037 0.105 0.000 0.620 10 A CB -0.658 18.393 19.000 0.085 0.000 0.819 10 A HN 0.295 nan 8.150 nan 0.000 0.442 11 L N -0.590 120.728 121.223 0.157 0.000 2.017 11 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 11 L C 2.519 179.655 176.870 0.443 0.000 1.073 11 L CA 1.196 56.184 54.840 0.247 0.000 0.745 11 L CB -0.531 41.544 42.059 0.027 0.000 0.894 11 L HN 0.368 nan 8.230 nan 0.000 0.432 12 L N -0.757 120.679 121.223 0.355 0.000 2.191 12 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 12 L C 2.601 179.592 176.870 0.202 0.000 1.103 12 L CA 0.790 55.810 54.840 0.299 0.000 0.769 12 L CB -0.410 41.785 42.059 0.226 0.000 0.908 12 L HN 0.310 nan 8.230 nan 0.000 0.438 13 Q N 0.742 120.644 119.800 0.171 0.000 2.083 13 Q HA -0.139 4.201 4.340 -0.000 0.000 0.198 13 Q C 2.095 178.161 176.000 0.110 0.000 0.969 13 Q CA 1.564 57.437 55.803 0.116 0.000 0.838 13 Q CB -0.149 28.647 28.738 0.097 0.000 0.900 13 Q HN 0.454 nan 8.270 nan 0.000 0.436 14 I N 0.396 121.070 120.570 0.173 0.000 2.163 14 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 14 I C 2.421 178.581 176.117 0.071 0.000 1.085 14 I CA 1.620 63.014 61.300 0.157 0.000 1.347 14 I CB -0.376 37.794 38.000 0.284 0.000 1.044 14 I HN 0.257 nan 8.210 nan 0.000 0.408 15 K N 1.442 121.911 120.400 0.116 0.000 2.009 15 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 15 K C 2.123 178.659 176.600 -0.107 0.000 1.049 15 K CA 1.707 57.953 56.287 -0.068 0.000 0.929 15 K CB -0.026 32.472 32.500 -0.004 0.000 0.714 15 K HN 0.208 nan 8.250 nan 0.000 0.440 16 K N 0.274 120.652 120.400 -0.037 0.000 2.057 16 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 16 K C 1.643 178.176 176.600 -0.111 0.000 1.049 16 K CA 1.537 57.789 56.287 -0.058 0.000 0.931 16 K CB -0.120 32.378 32.500 -0.003 0.000 0.714 16 K HN 0.263 nan 8.250 nan 0.000 0.440 17 D N 0.749 121.096 120.400 -0.088 0.000 2.350 17 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 17 D C 1.257 177.356 176.300 -0.334 0.000 0.968 17 D CA 0.885 54.820 54.000 -0.109 0.000 0.894 17 D CB 0.132 40.921 40.800 -0.018 0.000 0.909 17 D HN 0.182 nan 8.370 nan 0.000 0.520 18 L N -0.904 120.046 121.223 -0.455 0.000 2.769 18 L HA 0.273 4.613 4.340 -0.000 0.000 0.240 18 L C 1.094 177.371 176.870 -0.988 0.000 1.163 18 L CA -0.051 54.327 54.840 -0.769 0.000 0.962 18 L CB 0.458 42.299 42.059 -0.363 0.000 1.258 18 L HN 0.020 nan 8.230 nan 0.000 0.513 19 G N 0.228 108.587 108.800 -0.735 0.000 2.142 19 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.225 19 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.225 19 G C 0.222 175.014 174.900 -0.180 0.000 1.015 19 G CA -0.093 44.799 45.100 -0.346 0.000 0.716 19 G HN 0.416 nan 8.290 nan 0.000 0.508 20 N N -0.727 117.857 118.700 -0.193 0.000 2.686 20 N HA -0.126 4.613 4.740 -0.000 0.000 0.261 20 N C -1.640 173.780 175.510 -0.152 0.000 1.001 20 N CA 1.496 54.453 53.050 -0.154 0.000 0.764 20 N CB -0.638 37.792 38.487 -0.095 0.000 0.898 20 N HN 0.657 nan 8.380 nan 0.000 0.544 21 P HA 0.045 nan 4.420 nan 0.000 0.269 21 P C 0.913 178.120 177.300 -0.154 0.000 1.209 21 P CA -0.028 62.984 63.100 -0.146 0.000 0.776 21 P CB 0.652 32.257 31.700 -0.157 0.000 0.876 22 T N 0.470 114.959 114.554 -0.108 0.000 2.881 22 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 22 T C 1.669 176.292 174.700 -0.128 0.000 1.068 22 T CA 2.243 64.281 62.100 -0.104 0.000 1.131 22 T CB -0.978 67.850 68.868 -0.067 0.000 0.871 22 T HN 0.663 nan 8.240 nan 0.000 0.479 23 T N 0.179 114.652 114.554 -0.135 0.000 3.025 23 T HA 0.013 4.362 4.350 -0.000 0.000 0.270 23 T C 1.142 175.694 174.700 -0.246 0.000 1.126 23 T CA 0.553 62.566 62.100 -0.145 0.000 1.105 23 T CB -0.189 68.609 68.868 -0.117 0.000 0.884 23 T HN 0.120 nan 8.240 nan 0.000 0.522 24 L N 2.095 123.102 121.223 -0.360 0.000 3.017 24 L HA 0.421 4.761 4.340 -0.000 0.000 0.255 24 L C 1.972 178.563 176.870 -0.465 0.000 1.247 24 L CA -0.090 54.359 54.840 -0.652 0.000 1.038 24 L CB -0.026 41.461 42.059 -0.953 0.000 1.380 24 L HN 0.431 nan 8.230 nan 0.000 0.548 25 S N -2.220 113.324 115.700 -0.259 0.000 2.515 25 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 25 S C 1.888 176.399 174.600 -0.149 0.000 0.987 25 S CA 0.827 58.921 58.200 -0.176 0.000 0.936 25 S CB -0.285 62.844 63.200 -0.118 0.000 0.766 25 S HN 0.502 nan 8.310 nan 0.000 0.528 26 S N -0.714 114.916 115.700 -0.116 0.000 2.515 26 S HA 0.062 4.532 4.470 -0.000 0.000 0.231 26 S C -0.039 174.406 174.600 -0.259 0.000 0.987 26 S CA -0.390 57.768 58.200 -0.070 0.000 0.936 26 S CB -0.707 62.532 63.200 0.064 0.000 0.766 26 S HN 0.638 nan 8.310 nan 0.000 0.528 27 W N 2.491 123.353 121.300 -0.729 0.000 2.290 27 W HA 0.587 5.247 4.660 -0.000 0.000 0.408 27 W C -0.640 175.148 176.519 -1.217 0.000 0.966 27 W CA -1.891 54.519 57.345 -1.558 0.000 1.579 27 W CB -0.769 28.127 29.460 -0.940 0.000 1.662 27 W HN 0.104 nan 8.180 nan 0.000 0.341 28 L N 5.803 126.490 121.223 -0.894 0.000 2.307 28 L HA 0.363 4.702 4.340 -0.000 0.000 0.284 28 L C -1.101 175.802 176.870 0.055 0.000 1.023 28 L CA -3.011 51.675 54.840 -0.257 0.000 0.810 28 L CB 1.415 43.413 42.059 -0.102 0.000 1.231 28 L HN 0.026 nan 8.230 nan 0.000 0.423 29 P HA -0.122 nan 4.420 nan 0.000 0.219 29 P C 1.185 178.597 177.300 0.187 0.000 1.146 29 P CA 1.162 64.384 63.100 0.204 0.000 0.808 29 P CB 0.081 31.851 31.700 0.117 0.000 0.779 30 T N -4.908 109.727 114.554 0.136 0.000 3.148 30 T HA 0.052 4.402 4.350 -0.000 0.000 0.253 30 T C 0.687 175.471 174.700 0.139 0.000 1.134 30 T CA 0.352 62.518 62.100 0.110 0.000 1.051 30 T CB -1.090 67.819 68.868 0.068 0.000 0.959 30 T HN 0.196 nan 8.240 nan 0.000 0.525 31 T N -1.226 113.476 114.554 0.247 0.000 2.916 31 T HA 0.478 4.827 4.350 -0.000 0.000 0.292 31 T C -1.284 173.580 174.700 0.273 0.000 1.055 31 T CA -0.980 61.278 62.100 0.264 0.000 1.009 31 T CB 2.004 71.061 68.868 0.316 0.000 1.118 31 T HN -0.031 nan 8.240 nan 0.000 0.497 32 D N 0.800 121.248 120.400 0.079 0.000 2.317 32 D HA 0.095 4.735 4.640 -0.000 0.000 0.252 32 D C 1.704 177.741 176.300 -0.438 0.000 1.174 32 D CA -0.804 53.112 54.000 -0.139 0.000 0.866 32 D CB 1.023 41.754 40.800 -0.117 0.000 1.127 32 D HN 0.802 nan 8.370 nan 0.000 0.467 33 c N 2.639 120.651 118.600 -0.980 0.000 2.409 33 c HA -0.096 4.474 4.570 -0.000 0.000 0.284 33 c C 2.398 176.021 174.090 -0.778 0.000 1.354 33 c CA -0.009 55.316 56.329 -1.673 0.000 1.787 33 c CB -1.397 39.923 42.510 -1.982 0.000 1.900 33 c HN 0.675 nan 8.230 nan 0.000 0.520 34 c N 0.711 119.037 118.600 -0.456 0.000 2.696 34 c HA 0.189 4.759 4.570 -0.000 0.000 0.264 34 c C 1.654 175.642 174.090 -0.170 0.000 1.288 34 c CA 0.304 56.476 56.329 -0.261 0.000 1.717 34 c CB -1.835 40.558 42.510 -0.195 0.000 1.893 34 c HN 0.674 nan 8.230 nan 0.000 0.577 35 N N 0.874 119.480 118.700 -0.157 0.000 2.327 35 N HA 0.127 4.867 4.740 -0.000 0.000 0.231 35 N C 0.525 176.023 175.510 -0.020 0.000 1.130 35 N CA -0.007 52.999 53.050 -0.073 0.000 0.845 35 N CB -0.269 38.184 38.487 -0.057 0.000 1.073 35 N HN 0.337 nan 8.380 nan 0.000 0.496 36 R N -2.676 117.815 120.500 -0.016 0.000 3.936 36 R HA -0.175 4.165 4.340 -0.000 0.000 0.366 36 R C 0.698 177.055 176.300 0.095 0.000 1.158 36 R CA 1.377 57.496 56.100 0.032 0.000 0.969 36 R CB -2.740 27.568 30.300 0.013 0.000 1.504 36 R HN 0.430 nan 8.270 nan 0.000 0.538 37 T N -4.709 109.942 114.554 0.162 0.000 3.014 37 T HA 0.073 4.423 4.350 -0.000 0.000 0.250 37 T C 0.268 175.180 174.700 0.353 0.000 1.060 37 T CA -0.227 62.007 62.100 0.223 0.000 1.040 37 T CB 0.162 69.157 68.868 0.212 0.000 0.971 37 T HN 0.262 nan 8.240 nan 0.000 0.497 38 W N 2.572 123.891 121.300 0.031 0.000 2.388 38 W HA 0.577 5.237 4.660 -0.000 0.000 0.308 38 W C 0.112 176.757 176.519 0.210 0.000 1.263 38 W CA -2.505 54.885 57.345 0.076 0.000 1.286 38 W CB -0.051 29.237 29.460 -0.287 0.000 1.294 38 W HN 0.115 nan 8.180 nan 0.000 0.493 39 L N 4.110 125.668 121.223 0.559 0.000 2.601 39 L HA 0.268 4.608 4.340 -0.000 0.000 0.277 39 L C 1.375 178.550 176.870 0.508 0.000 1.219 39 L CA 1.710 56.801 54.840 0.419 0.000 0.915 39 L CB 0.076 42.298 42.059 0.271 0.000 1.160 39 L HN 0.866 nan 8.230 nan 0.000 0.494 40 G N 3.093 112.075 108.800 0.303 0.000 2.162 40 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.260 40 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.260 40 G C 0.016 175.074 174.900 0.263 0.000 0.976 40 G CA 0.123 45.396 45.100 0.288 0.000 0.655 40 G HN 0.769 nan 8.290 nan 0.000 0.533 41 V N 1.107 121.135 119.914 0.190 0.000 2.495 41 V HA 0.807 4.927 4.120 -0.000 0.000 0.298 41 V C 0.325 176.417 176.094 -0.003 0.000 1.031 41 V CA -0.658 61.673 62.300 0.051 0.000 0.871 41 V CB 1.803 33.554 31.823 -0.120 0.000 0.988 41 V HN 0.317 nan 8.190 nan 0.000 0.432 42 L N 3.522 124.736 121.223 -0.015 0.000 2.409 42 L HA 0.652 4.992 4.340 -0.000 0.000 0.262 42 L C -0.889 175.955 176.870 -0.044 0.000 0.992 42 L CA -0.352 54.466 54.840 -0.037 0.000 0.817 42 L CB 2.488 44.531 42.059 -0.026 0.000 1.350 42 L HN 0.587 nan 8.230 nan 0.000 0.411 43 c N -0.305 118.265 118.600 -0.050 0.000 2.399 43 c HA 0.316 4.886 4.570 -0.000 0.000 0.348 43 c C 0.107 174.190 174.090 -0.013 0.000 1.183 43 c CA -0.650 55.657 56.329 -0.036 0.000 2.023 43 c CB 1.440 43.928 42.510 -0.036 0.000 2.361 43 c HN 0.643 nan 8.230 nan 0.000 0.521 44 D N 1.239 121.615 120.400 -0.041 0.000 2.416 44 D HA 0.116 4.756 4.640 -0.000 0.000 0.240 44 D C 1.064 177.272 176.300 -0.154 0.000 1.250 44 D CA 0.439 54.389 54.000 -0.083 0.000 0.967 44 D CB 0.706 41.443 40.800 -0.105 0.000 1.059 44 D HN 0.570 nan 8.370 nan 0.000 0.512 45 T N 2.157 116.676 114.554 -0.060 0.000 2.937 45 T HA -0.085 4.265 4.350 -0.000 0.000 0.260 45 T C 1.125 175.757 174.700 -0.113 0.000 1.051 45 T CA 0.444 62.529 62.100 -0.024 0.000 1.141 45 T CB 0.184 69.100 68.868 0.080 0.000 0.879 45 T HN 0.346 nan 8.240 nan 0.000 0.459 46 D N 1.691 122.036 120.400 -0.091 0.000 2.092 46 D HA -0.099 4.541 4.640 -0.000 0.000 0.193 46 D C 2.453 178.685 176.300 -0.114 0.000 0.994 46 D CA 1.937 55.889 54.000 -0.079 0.000 0.828 46 D CB -0.617 40.151 40.800 -0.054 0.000 0.963 46 D HN 0.534 nan 8.370 nan 0.000 0.450 47 T N -2.409 112.057 114.554 -0.147 0.000 3.100 47 T HA 0.027 4.377 4.350 -0.000 0.000 0.253 47 T C 0.697 175.252 174.700 -0.242 0.000 1.118 47 T CA 0.140 62.155 62.100 -0.143 0.000 1.058 47 T CB -0.047 68.766 68.868 -0.092 0.000 0.953 47 T HN 0.209 nan 8.240 nan 0.000 0.515 48 Q N 0.713 120.243 119.800 -0.450 0.000 2.494 48 Q HA -0.209 4.131 4.340 -0.000 0.000 0.272 48 Q C 1.153 176.689 176.000 -0.772 0.000 1.145 48 Q CA 0.928 56.207 55.803 -0.873 0.000 0.943 48 Q CB -2.695 25.760 28.738 -0.471 0.000 1.338 48 Q HN 0.878 nan 8.270 nan 0.000 0.492 49 T N -4.330 109.899 114.554 -0.541 0.000 2.942 49 T HA -0.107 4.242 4.350 -0.000 0.000 0.265 49 T C 0.658 175.157 174.700 -0.336 0.000 1.062 49 T CA 1.197 63.072 62.100 -0.376 0.000 1.139 49 T CB -0.291 68.366 68.868 -0.353 0.000 0.883 49 T HN 0.527 nan 8.240 nan 0.000 0.468 50 Y N 0.811 121.018 120.300 -0.157 0.000 4.409 50 Y HA -0.197 4.353 4.550 -0.000 0.000 0.228 50 Y C 0.684 176.461 175.900 -0.206 0.000 1.108 50 Y CA -0.256 57.751 58.100 -0.156 0.000 1.955 50 Y CB -1.791 36.587 38.460 -0.136 0.000 1.615 50 Y HN 0.216 nan 8.280 nan 0.000 0.665 51 R N 0.258 120.636 120.500 -0.203 0.000 2.532 51 R HA 0.522 4.862 4.340 -0.000 0.000 0.272 51 R C 0.065 176.300 176.300 -0.109 0.000 1.032 51 R CA -1.026 54.923 56.100 -0.252 0.000 1.089 51 R CB 0.882 30.790 30.300 -0.653 0.000 1.098 51 R HN -0.030 nan 8.270 nan 0.000 0.526 52 V N 4.314 124.185 119.914 -0.071 0.000 2.458 52 V HA -0.061 4.059 4.120 -0.000 0.000 0.287 52 V C 1.254 177.386 176.094 0.064 0.000 1.009 52 V CA 0.495 62.779 62.300 -0.026 0.000 1.091 52 V CB -0.103 31.688 31.823 -0.054 0.000 0.960 52 V HN 0.785 nan 8.190 nan 0.000 0.476 53 N N 3.283 122.026 118.700 0.071 0.000 2.143 53 N HA 0.065 4.805 4.740 -0.000 0.000 0.222 53 N C -0.112 175.500 175.510 0.171 0.000 1.264 53 N CA -0.222 52.905 53.050 0.129 0.000 0.897 53 N CB 0.528 39.076 38.487 0.101 0.000 1.092 53 N HN 0.550 nan 8.380 nan 0.000 0.516 54 N N 0.803 119.599 118.700 0.160 0.000 2.533 54 N HA 0.292 5.032 4.740 -0.000 0.000 0.289 54 N C -2.101 173.568 175.510 0.265 0.000 1.103 54 N CA -0.411 52.793 53.050 0.257 0.000 0.877 54 N CB 1.662 40.208 38.487 0.097 0.000 1.419 54 N HN 0.172 nan 8.380 nan 0.000 0.517 55 L N 3.097 124.551 121.223 0.385 0.000 2.385 55 L HA 0.633 4.973 4.340 -0.000 0.000 0.273 55 L C -1.301 175.833 176.870 0.440 0.000 0.990 55 L CA -0.445 54.600 54.840 0.341 0.000 0.821 55 L CB 1.668 43.897 42.059 0.283 0.000 1.279 55 L HN 0.457 nan 8.230 nan 0.000 0.412 56 D N 5.074 125.719 120.400 0.409 0.000 2.549 56 D HA 0.398 5.038 4.640 -0.000 0.000 0.251 56 D C -1.562 174.960 176.300 0.370 0.000 1.153 56 D CA -0.066 54.192 54.000 0.430 0.000 0.861 56 D CB 1.118 42.119 40.800 0.335 0.000 1.207 56 D HN 0.579 nan 8.370 nan 0.000 0.543 57 L N 3.010 124.448 121.223 0.358 0.000 2.294 57 L HA 0.490 4.830 4.340 -0.000 0.000 0.283 57 L C -0.208 176.813 176.870 0.251 0.000 1.015 57 L CA -0.635 54.355 54.840 0.250 0.000 0.831 57 L CB 1.585 43.759 42.059 0.191 0.000 1.217 57 L HN 0.301 nan 8.230 nan 0.000 0.420 58 S N 1.806 117.624 115.700 0.197 0.000 2.548 58 S HA 0.646 5.116 4.470 -0.000 0.000 0.276 58 S C 0.449 175.115 174.600 0.110 0.000 1.129 58 S CA 0.229 58.553 58.200 0.208 0.000 0.931 58 S CB 1.708 65.040 63.200 0.220 0.000 1.068 58 S HN 0.951 nan 8.310 nan 0.000 0.480 59 G N 3.815 112.672 108.800 0.096 0.000 2.305 59 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.287 59 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.287 59 G C 0.520 175.436 174.900 0.026 0.000 1.036 59 G CA 0.595 45.726 45.100 0.052 0.000 0.887 59 G HN 0.840 nan 8.290 nan 0.000 0.505 60 L N -0.704 120.531 121.223 0.019 0.000 2.376 60 L HA 0.070 4.410 4.340 -0.000 0.000 0.219 60 L C 1.601 178.461 176.870 -0.017 0.000 1.133 60 L CA 0.596 55.425 54.840 -0.018 0.000 0.816 60 L CB -0.237 41.797 42.059 -0.041 0.000 0.933 60 L HN 0.487 nan 8.230 nan 0.000 0.449 61 N N 1.161 119.865 118.700 0.007 0.000 2.696 61 N HA -0.198 4.542 4.740 -0.000 0.000 0.256 61 N C -0.394 175.127 175.510 0.018 0.000 1.031 61 N CA 0.361 53.418 53.050 0.012 0.000 0.730 61 N CB -1.204 37.283 38.487 0.000 0.000 0.894 61 N HN 0.228 nan 8.380 nan 0.000 0.544 62 L N 0.673 121.923 121.223 0.045 0.000 2.456 62 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 62 L C -0.428 176.502 176.870 0.100 0.000 1.189 62 L CA -1.250 53.643 54.840 0.089 0.000 0.846 62 L CB 0.195 42.358 42.059 0.174 0.000 1.111 62 L HN 0.208 nan 8.230 nan 0.000 0.475 63 P HA -0.080 nan 4.420 nan 0.000 0.230 63 P C -0.544 176.789 177.300 0.055 0.000 1.158 63 P CA 1.097 64.247 63.100 0.083 0.000 0.769 63 P CB 0.211 31.962 31.700 0.084 0.000 0.807 64 K N -3.311 117.120 120.400 0.051 0.000 2.658 64 K HA 0.562 4.882 4.320 -0.000 0.000 0.293 64 K C -3.490 173.005 176.600 -0.175 0.000 1.026 64 K CA -2.265 53.968 56.287 -0.089 0.000 0.871 64 K CB -0.506 31.893 32.500 -0.168 0.000 1.524 64 K HN -0.403 nan 8.250 nan 0.000 0.400 65 P HA 0.169 nan 4.420 nan 0.000 0.268 65 P C -1.317 175.746 177.300 -0.395 0.000 1.205 65 P CA 0.147 63.142 63.100 -0.174 0.000 0.771 65 P CB 0.094 31.715 31.700 -0.131 0.000 0.858 66 Y N 2.307 122.609 120.300 0.003 0.000 2.534 66 Y HA 0.413 4.963 4.550 -0.000 0.000 0.345 66 Y C -2.117 173.788 175.900 0.008 0.000 1.031 66 Y CA -2.205 55.898 58.100 0.005 0.000 1.022 66 Y CB 2.140 40.602 38.460 0.004 0.000 1.292 66 Y HN 0.313 nan 8.280 nan 0.000 0.459 67 P HA 0.305 nan 4.420 nan 0.000 0.279 67 P C -0.462 176.903 177.300 0.108 0.000 1.276 67 P CA -0.377 62.789 63.100 0.109 0.000 0.801 67 P CB 1.439 33.186 31.700 0.078 0.000 1.127 68 I N 1.455 122.070 120.570 0.076 0.000 2.581 68 I HA 0.051 4.221 4.170 -0.000 0.000 0.285 68 I C -1.789 174.370 176.117 0.071 0.000 1.129 68 I CA -1.498 59.845 61.300 0.072 0.000 1.397 68 I CB -0.436 37.603 38.000 0.064 0.000 1.399 68 I HN 0.167 nan 8.210 nan 0.000 0.537 69 P HA -0.006 nan 4.420 nan 0.000 0.264 69 P C 0.581 177.919 177.300 0.062 0.000 1.193 69 P CA -0.052 63.086 63.100 0.064 0.000 0.763 69 P CB 0.642 32.378 31.700 0.059 0.000 0.810 70 S N 0.635 116.366 115.700 0.051 0.000 2.555 70 S HA -0.108 4.362 4.470 -0.000 0.000 0.230 70 S C 1.490 176.117 174.600 0.046 0.000 0.978 70 S CA 0.837 59.061 58.200 0.040 0.000 0.934 70 S CB -1.016 62.199 63.200 0.025 0.000 0.766 70 S HN 0.467 nan 8.310 nan 0.000 0.533 71 S N 1.582 117.317 115.700 0.059 0.000 2.547 71 S HA 0.150 4.620 4.470 -0.000 0.000 0.235 71 S C 1.523 176.174 174.600 0.085 0.000 0.980 71 S CA 0.257 58.499 58.200 0.070 0.000 0.941 71 S CB -0.767 62.481 63.200 0.081 0.000 0.763 71 S HN 0.512 nan 8.310 nan 0.000 0.532 72 L N 0.733 122.010 121.223 0.090 0.000 2.265 72 L HA -0.009 4.330 4.340 -0.000 0.000 0.215 72 L C 2.810 179.729 176.870 0.082 0.000 1.117 72 L CA 0.992 55.894 54.840 0.103 0.000 0.782 72 L CB -0.565 41.559 42.059 0.107 0.000 0.914 72 L HN 0.498 nan 8.230 nan 0.000 0.441 73 A N -0.480 122.374 122.820 0.056 0.000 2.168 73 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 73 A C 1.403 179.009 177.584 0.037 0.000 1.152 73 A CA 1.018 53.075 52.037 0.033 0.000 0.716 73 A CB -0.615 18.387 19.000 0.004 0.000 0.794 73 A HN 0.512 nan 8.150 nan 0.000 0.465 74 N N -0.454 118.279 118.700 0.054 0.000 2.327 74 N HA 0.323 5.063 4.740 -0.000 0.000 0.231 74 N C -0.677 174.879 175.510 0.077 0.000 1.130 74 N CA 0.003 53.087 53.050 0.058 0.000 0.845 74 N CB 0.280 38.801 38.487 0.057 0.000 1.073 74 N HN 0.304 nan 8.380 nan 0.000 0.496 75 L N 1.012 122.286 121.223 0.086 0.000 2.556 75 L HA 0.341 4.681 4.340 -0.000 0.000 0.243 75 L C -1.736 175.205 176.870 0.118 0.000 1.331 75 L CA -1.316 53.591 54.840 0.112 0.000 0.927 75 L CB 1.320 43.446 42.059 0.112 0.000 1.219 75 L HN -0.055 nan 8.230 nan 0.000 0.490 76 P HA -0.127 nan 4.420 nan 0.000 0.230 76 P C 0.687 177.899 177.300 -0.146 0.000 1.158 76 P CA 1.113 64.192 63.100 -0.035 0.000 0.769 76 P CB 0.049 31.672 31.700 -0.128 0.000 0.807 77 Y N -0.801 119.520 120.300 0.035 0.000 2.457 77 Y HA 0.205 4.755 4.550 -0.000 0.000 0.263 77 Y C 1.348 177.282 175.900 0.056 0.000 1.164 77 Y CA -0.560 57.560 58.100 0.034 0.000 1.274 77 Y CB -0.340 38.128 38.460 0.012 0.000 1.097 77 Y HN -0.204 nan 8.280 nan 0.000 0.523 78 L N 1.615 122.943 121.223 0.175 0.000 2.601 78 L HA -0.112 4.227 4.340 -0.000 0.000 0.277 78 L C 0.748 177.722 176.870 0.173 0.000 1.219 78 L CA 0.298 55.244 54.840 0.175 0.000 0.915 78 L CB 0.360 42.518 42.059 0.166 0.000 1.160 78 L HN 0.377 nan 8.230 nan 0.000 0.494 79 N N 2.474 121.293 118.700 0.199 0.000 2.454 79 N HA 0.073 4.813 4.740 -0.000 0.000 0.177 79 N C -0.319 175.387 175.510 0.328 0.000 1.049 79 N CA 0.499 53.666 53.050 0.195 0.000 0.887 79 N CB 0.581 39.096 38.487 0.045 0.000 1.095 79 N HN 0.412 nan 8.380 nan 0.000 0.446 80 F N 1.606 121.690 119.950 0.223 0.000 2.507 80 F HA 0.515 5.042 4.527 -0.000 0.000 0.328 80 F C -1.403 174.572 175.800 0.292 0.000 1.136 80 F CA -1.124 57.071 58.000 0.325 0.000 0.930 80 F CB 1.184 40.360 39.000 0.293 0.000 1.166 80 F HN -0.256 nan 8.300 nan 0.000 0.436 81 L N 8.550 129.717 121.223 -0.093 0.000 2.406 81 L HA 0.455 4.795 4.340 -0.000 0.000 0.270 81 L C -2.360 174.499 176.870 -0.019 0.000 0.982 81 L CA -0.725 54.143 54.840 0.048 0.000 0.843 81 L CB 1.193 43.326 42.059 0.123 0.000 1.225 81 L HN 0.622 nan 8.230 nan 0.000 0.412 82 Y N 5.808 126.062 120.300 -0.076 0.000 2.328 82 Y HA 0.745 5.295 4.550 -0.000 0.000 0.336 82 Y C -0.966 175.000 175.900 0.110 0.000 0.960 82 Y CA -0.696 57.399 58.100 -0.009 0.000 1.134 82 Y CB 1.312 39.712 38.460 -0.100 0.000 1.166 82 Y HN 0.561 nan 8.280 nan 0.000 0.464 83 I N 6.648 127.043 120.570 -0.291 0.000 2.466 83 I HA 0.620 4.789 4.170 -0.000 0.000 0.279 83 I C -0.120 175.804 176.117 -0.322 0.000 1.033 83 I CA -0.460 60.763 61.300 -0.129 0.000 1.123 83 I CB 1.452 39.455 38.000 0.006 0.000 1.237 83 I HN 0.808 nan 8.210 nan 0.000 0.460 84 G N 2.488 111.177 108.800 -0.184 0.000 2.720 84 G HA2 0.528 4.487 3.960 -0.000 0.000 0.295 84 G HA3 0.528 4.487 3.960 -0.000 0.000 0.295 84 G C 0.110 175.101 174.900 0.152 0.000 1.437 84 G CA -0.199 44.850 45.100 -0.085 0.000 0.886 84 G HN 0.840 nan 8.290 nan 0.000 0.509 85 G N -0.680 108.225 108.800 0.175 0.000 2.225 85 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.264 85 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.264 85 G C 0.046 175.008 174.900 0.104 0.000 1.060 85 G CA 0.415 45.600 45.100 0.142 0.000 0.833 85 G HN 1.092 nan 8.290 nan 0.000 0.498 86 I N 0.592 121.222 120.570 0.100 0.000 2.464 86 I HA 0.187 4.357 4.170 -0.000 0.000 0.277 86 I C 1.383 177.545 176.117 0.075 0.000 1.040 86 I CA -0.793 60.553 61.300 0.077 0.000 1.153 86 I CB 1.046 39.088 38.000 0.070 0.000 1.274 86 I HN 0.166 nan 8.210 nan 0.000 0.469 87 N N 4.092 122.832 118.700 0.066 0.000 2.149 87 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 87 N C 1.017 176.558 175.510 0.051 0.000 1.019 87 N CA 1.560 54.645 53.050 0.059 0.000 0.857 87 N CB 0.244 38.759 38.487 0.047 0.000 0.997 87 N HN 0.517 nan 8.380 nan 0.000 0.426 88 N N 0.608 119.341 118.700 0.054 0.000 2.370 88 N HA 0.036 4.776 4.740 -0.000 0.000 0.198 88 N C -0.668 174.885 175.510 0.071 0.000 1.156 88 N CA -0.102 52.980 53.050 0.052 0.000 0.839 88 N CB -0.035 38.487 38.487 0.059 0.000 0.989 88 N HN 0.225 nan 8.380 nan 0.000 0.468 89 L N 1.394 122.661 121.223 0.073 0.000 2.278 89 L HA 0.298 4.638 4.340 -0.000 0.000 0.287 89 L C 0.060 176.961 176.870 0.051 0.000 1.072 89 L CA -0.418 54.469 54.840 0.078 0.000 0.819 89 L CB 0.658 42.760 42.059 0.072 0.000 1.176 89 L HN -0.082 nan 8.230 nan 0.000 0.435 90 V N 2.656 122.598 119.914 0.046 0.000 3.182 90 V HA 1.088 5.208 4.120 -0.000 0.000 0.311 90 V C 0.371 176.475 176.094 0.017 0.000 1.221 90 V CA -0.195 62.117 62.300 0.021 0.000 1.060 90 V CB 0.807 32.634 31.823 0.005 0.000 1.164 90 V HN 1.250 nan 8.190 nan 0.000 0.466 91 G N 0.262 109.064 108.800 0.002 0.000 2.796 91 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.571 91 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.571 91 G C -2.943 171.948 174.900 -0.014 0.000 1.370 91 G CA -0.164 44.936 45.100 -0.001 0.000 0.856 91 G HN 1.000 nan 8.290 nan 0.000 0.538 92 P HA 0.533 nan 4.420 nan 0.000 0.279 92 P C 0.077 177.359 177.300 -0.031 0.000 1.276 92 P CA -0.672 62.406 63.100 -0.036 0.000 0.801 92 P CB 0.702 32.391 31.700 -0.020 0.000 1.127 93 I N 2.158 122.687 120.570 -0.068 0.000 2.322 93 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 93 I C -1.669 174.500 176.117 0.087 0.000 1.060 93 I CA -1.994 59.281 61.300 -0.040 0.000 1.309 93 I CB 0.595 38.470 38.000 -0.207 0.000 1.415 93 I HN 0.172 nan 8.210 nan 0.000 0.492 94 P HA 0.217 nan 4.420 nan 0.000 0.277 94 P C -2.321 175.040 177.300 0.102 0.000 1.240 94 P CA -1.727 61.429 63.100 0.093 0.000 0.798 94 P CB 0.384 32.109 31.700 0.042 0.000 0.979 95 P HA -0.095 nan 4.420 nan 0.000 0.231 95 P C 1.307 178.312 177.300 -0.492 0.000 1.158 95 P CA 1.050 63.814 63.100 -0.560 0.000 0.763 95 P CB -0.461 31.039 31.700 -0.333 0.000 0.805 96 A N 0.346 123.042 122.820 -0.205 0.000 1.986 96 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 96 A C 2.020 179.546 177.584 -0.096 0.000 1.171 96 A CA 1.334 53.301 52.037 -0.117 0.000 0.640 96 A CB -1.354 17.627 19.000 -0.032 0.000 0.811 96 A HN 0.085 nan 8.150 nan 0.000 0.451 97 I N -0.188 120.355 120.570 -0.045 0.000 2.614 97 I HA -0.193 3.977 4.170 -0.000 0.000 0.258 97 I C 2.724 178.863 176.117 0.036 0.000 1.189 97 I CA 1.182 62.532 61.300 0.083 0.000 1.462 97 I CB -1.513 36.649 38.000 0.270 0.000 1.092 97 I HN 0.373 nan 8.210 nan 0.000 0.442 98 A N 0.878 123.528 122.820 -0.283 0.000 2.070 98 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 98 A C 2.342 179.867 177.584 -0.098 0.000 1.159 98 A CA 1.428 53.328 52.037 -0.228 0.000 0.656 98 A CB -0.531 18.099 19.000 -0.617 0.000 0.800 98 A HN 0.423 nan 8.150 nan 0.000 0.453 99 K N -0.138 120.204 120.400 -0.097 0.000 2.439 99 K HA 0.080 4.400 4.320 -0.000 0.000 0.197 99 K C 0.031 176.615 176.600 -0.027 0.000 1.041 99 K CA 0.313 56.565 56.287 -0.059 0.000 0.970 99 K CB -0.272 32.195 32.500 -0.055 0.000 0.773 99 K HN 0.457 nan 8.250 nan 0.000 0.479 100 L N 2.819 124.047 121.223 0.007 0.000 2.423 100 L HA 0.105 4.444 4.340 -0.000 0.000 0.249 100 L C 1.058 177.943 176.870 0.024 0.000 1.276 100 L CA -0.376 54.480 54.840 0.027 0.000 1.199 100 L CB 0.223 42.325 42.059 0.072 0.000 1.407 100 L HN 0.243 nan 8.230 nan 0.000 0.410 101 T N -3.063 111.481 114.554 -0.016 0.000 3.113 101 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 101 T C 1.241 175.935 174.700 -0.010 0.000 1.143 101 T CA 0.607 62.697 62.100 -0.017 0.000 1.090 101 T CB 0.082 68.923 68.868 -0.045 0.000 0.922 101 T HN 0.375 nan 8.240 nan 0.000 0.521 102 Q N 0.204 120.012 119.800 0.012 0.000 2.194 102 Q HA 0.419 4.759 4.340 -0.000 0.000 0.214 102 Q C 0.270 176.374 176.000 0.174 0.000 0.838 102 Q CA -0.168 55.678 55.803 0.071 0.000 0.972 102 Q CB 0.329 29.100 28.738 0.056 0.000 1.131 102 Q HN 0.545 nan 8.270 nan 0.000 0.498 103 L N 1.572 122.864 121.223 0.115 0.000 2.559 103 L HA -0.090 4.249 4.340 -0.000 0.000 0.274 103 L C 1.139 178.064 176.870 0.092 0.000 1.205 103 L CA 0.253 55.174 54.840 0.134 0.000 0.907 103 L CB 0.240 42.347 42.059 0.079 0.000 1.153 103 L HN 0.152 nan 8.230 nan 0.000 0.490 104 H N 1.980 120.951 119.070 -0.165 0.000 2.460 104 H HA 0.180 4.736 4.556 -0.000 0.000 0.297 104 H C -0.832 174.099 175.328 -0.661 0.000 1.023 104 H CA 0.468 56.224 56.048 -0.488 0.000 1.321 104 H CB 0.253 29.538 29.762 -0.794 0.000 1.455 104 H HN 0.415 nan 8.280 nan 0.000 0.539 105 Y N 0.444 120.823 120.300 0.133 0.000 2.326 105 Y HA 0.411 4.961 4.550 -0.000 0.000 0.329 105 Y C -0.754 175.000 175.900 -0.243 0.000 0.973 105 Y CA -0.588 57.468 58.100 -0.073 0.000 1.162 105 Y CB 2.223 40.771 38.460 0.147 0.000 1.147 105 Y HN -0.041 nan 8.280 nan 0.000 0.456 106 L N 5.513 126.553 121.223 -0.305 0.000 2.372 106 L HA 0.565 4.905 4.340 -0.000 0.000 0.274 106 L C -1.856 174.757 176.870 -0.428 0.000 0.988 106 L CA -0.734 53.966 54.840 -0.233 0.000 0.833 106 L CB 1.239 43.241 42.059 -0.095 0.000 1.236 106 L HN 0.698 nan 8.230 nan 0.000 0.410 107 Y N 5.201 125.414 120.300 -0.145 0.000 2.350 107 Y HA 0.537 5.087 4.550 -0.000 0.000 0.338 107 Y C -0.044 175.775 175.900 -0.135 0.000 0.961 107 Y CA -0.760 57.240 58.100 -0.167 0.000 1.100 107 Y CB 2.140 40.496 38.460 -0.174 0.000 1.179 107 Y HN 0.346 nan 8.280 nan 0.000 0.454 108 I N 3.291 123.967 120.570 0.178 0.000 2.521 108 I HA 0.329 4.499 4.170 -0.000 0.000 0.277 108 I C -0.549 175.656 176.117 0.146 0.000 1.054 108 I CA -0.203 61.190 61.300 0.155 0.000 1.117 108 I CB 1.783 39.928 38.000 0.241 0.000 1.217 108 I HN 0.618 nan 8.210 nan 0.000 0.469 109 T N 2.614 117.189 114.554 0.035 0.000 2.916 109 T HA 0.417 4.767 4.350 -0.000 0.000 0.305 109 T C -0.295 174.503 174.700 0.165 0.000 1.119 109 T CA -0.333 61.825 62.100 0.097 0.000 1.008 109 T CB 0.621 69.588 68.868 0.165 0.000 1.129 109 T HN 0.751 nan 8.240 nan 0.000 0.480 110 H N 0.470 119.643 119.070 0.172 0.000 2.692 110 H HA -0.120 4.436 4.556 -0.000 0.000 0.316 110 H C 0.466 175.849 175.328 0.091 0.000 1.176 110 H CA 1.386 57.521 56.048 0.144 0.000 1.142 110 H CB -1.618 28.215 29.762 0.119 0.000 1.475 110 H HN 0.842 nan 8.280 nan 0.000 0.423 111 T N -4.735 109.896 114.554 0.127 0.000 2.724 111 T HA 0.351 4.701 4.350 -0.000 0.000 0.274 111 T C 0.880 175.617 174.700 0.063 0.000 0.984 111 T CA -0.963 61.191 62.100 0.090 0.000 1.024 111 T CB 1.741 70.647 68.868 0.064 0.000 1.320 111 T HN 0.203 nan 8.240 nan 0.000 0.555 112 N N 0.056 118.783 118.700 0.046 0.000 2.238 112 N HA 0.232 4.972 4.740 -0.000 0.000 0.222 112 N C -0.035 175.480 175.510 0.009 0.000 1.133 112 N CA -0.045 53.022 53.050 0.028 0.000 0.854 112 N CB 0.450 38.952 38.487 0.025 0.000 1.041 112 N HN 0.380 nan 8.380 nan 0.000 0.510 113 V N 1.561 121.477 119.914 0.003 0.000 2.788 113 V HA -0.011 4.109 4.120 -0.000 0.000 0.307 113 V C 0.870 176.936 176.094 -0.046 0.000 1.069 113 V CA 0.440 62.727 62.300 -0.022 0.000 1.173 113 V CB 1.059 32.862 31.823 -0.032 0.000 0.925 113 V HN 0.344 nan 8.190 nan 0.000 0.492 114 S N 2.522 118.188 115.700 -0.056 0.000 2.900 114 S HA 0.961 5.431 4.470 -0.000 0.000 0.320 114 S C 0.098 174.648 174.600 -0.083 0.000 1.130 114 S CA -0.113 58.050 58.200 -0.062 0.000 0.863 114 S CB 1.469 64.645 63.200 -0.039 0.000 1.295 114 S HN 2.179 nan 8.310 nan 0.000 0.596 115 G N 0.171 108.926 108.800 -0.075 0.000 2.750 115 G HA2 0.382 4.342 3.960 -0.000 0.000 0.228 115 G HA3 0.382 4.342 3.960 -0.000 0.000 0.228 115 G C 0.044 174.871 174.900 -0.121 0.000 1.367 115 G CA -0.172 44.878 45.100 -0.083 0.000 0.871 115 G HN 1.868 nan 8.290 nan 0.000 0.560 116 A N -0.759 121.986 122.820 -0.126 0.000 2.302 116 A HA 0.728 5.048 4.320 -0.000 0.000 0.285 116 A C 0.774 178.209 177.584 -0.249 0.000 1.105 116 A CA -0.288 51.653 52.037 -0.160 0.000 0.816 116 A CB 0.387 19.317 19.000 -0.116 0.000 1.067 116 A HN 1.158 nan 8.150 nan 0.000 0.489 117 I N 2.770 123.156 120.570 -0.307 0.000 2.598 117 I HA 0.139 4.309 4.170 -0.000 0.000 0.284 117 I C -1.762 174.142 176.117 -0.354 0.000 1.140 117 I CA -1.248 59.783 61.300 -0.448 0.000 1.420 117 I CB 0.808 38.513 38.000 -0.491 0.000 1.387 117 I HN 0.442 nan 8.210 nan 0.000 0.553 118 P HA 0.079 nan 4.420 nan 0.000 0.276 118 P C -0.241 176.798 177.300 -0.436 0.000 1.230 118 P CA -0.187 62.612 63.100 -0.502 0.000 0.776 118 P CB 0.776 31.916 31.700 -0.934 0.000 0.888 119 D N 1.925 122.192 120.400 -0.222 0.000 2.269 119 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 119 D C 1.528 177.791 176.300 -0.062 0.000 0.963 119 D CA 1.138 55.080 54.000 -0.097 0.000 0.864 119 D CB -0.155 40.637 40.800 -0.014 0.000 0.936 119 D HN 0.457 nan 8.370 nan 0.000 0.505 120 F N 0.621 120.579 119.950 0.013 0.000 2.451 120 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 120 F C 1.721 177.538 175.800 0.029 0.000 1.101 120 F CA 0.245 58.254 58.000 0.014 0.000 1.436 120 F CB -0.629 38.373 39.000 0.003 0.000 1.074 120 F HN -0.187 nan 8.300 nan 0.000 0.553 121 L N 0.837 121.937 121.223 -0.205 0.000 2.261 121 L HA -0.158 4.182 4.340 -0.000 0.000 0.216 121 L C 2.383 179.299 176.870 0.075 0.000 1.114 121 L CA 1.266 56.108 54.840 0.003 0.000 0.777 121 L CB -1.811 40.207 42.059 -0.068 0.000 0.910 121 L HN 0.286 nan 8.230 nan 0.000 0.440 122 S N -0.386 115.348 115.700 0.057 0.000 2.442 122 S HA -0.214 4.256 4.470 -0.000 0.000 0.236 122 S C 1.671 176.301 174.600 0.050 0.000 1.007 122 S CA 1.019 59.246 58.200 0.046 0.000 0.965 122 S CB -0.277 62.940 63.200 0.029 0.000 0.773 122 S HN 0.721 nan 8.310 nan 0.000 0.504 123 Q N 0.760 120.611 119.800 0.084 0.000 2.451 123 Q HA 0.136 4.476 4.340 -0.000 0.000 0.206 123 Q C 0.362 176.392 176.000 0.051 0.000 0.947 123 Q CA 0.491 56.333 55.803 0.065 0.000 0.937 123 Q CB -0.354 28.431 28.738 0.079 0.000 1.025 123 Q HN 0.471 nan 8.270 nan 0.000 0.511 124 I N 2.773 123.381 120.570 0.063 0.000 2.224 124 I HA 0.092 4.262 4.170 -0.000 0.000 0.293 124 I C 0.523 176.632 176.117 -0.013 0.000 1.155 124 I CA -0.517 60.803 61.300 0.034 0.000 1.297 124 I CB 0.636 38.675 38.000 0.066 0.000 1.487 124 I HN 0.001 nan 8.210 nan 0.000 0.564 125 K N 1.981 122.363 120.400 -0.030 0.000 2.360 125 K HA -0.098 4.222 4.320 -0.000 0.000 0.201 125 K C 1.825 178.357 176.600 -0.113 0.000 1.046 125 K CA 1.131 57.385 56.287 -0.054 0.000 0.945 125 K CB -0.413 32.061 32.500 -0.042 0.000 0.750 125 K HN 0.607 nan 8.250 nan 0.000 0.464 126 T N -0.920 113.535 114.554 -0.165 0.000 3.113 126 T HA 0.105 4.455 4.350 -0.000 0.000 0.256 126 T C 1.056 175.496 174.700 -0.434 0.000 1.131 126 T CA -0.194 61.692 62.100 -0.357 0.000 1.074 126 T CB -0.254 68.368 68.868 -0.410 0.000 0.944 126 T HN -0.012 nan 8.240 nan 0.000 0.516 127 L N 1.962 123.041 121.223 -0.241 0.000 2.601 127 L HA 0.049 4.389 4.340 -0.000 0.000 0.277 127 L C 1.256 177.993 176.870 -0.221 0.000 1.219 127 L CA -0.244 54.472 54.840 -0.207 0.000 0.915 127 L CB 0.664 42.667 42.059 -0.094 0.000 1.160 127 L HN 0.055 nan 8.230 nan 0.000 0.494 128 V N 0.856 120.600 119.914 -0.283 0.000 2.908 128 V HA 0.076 4.196 4.120 -0.000 0.000 0.240 128 V C 0.702 176.726 176.094 -0.117 0.000 1.117 128 V CA 1.167 63.347 62.300 -0.200 0.000 1.133 128 V CB 0.918 32.582 31.823 -0.265 0.000 0.857 128 V HN 0.935 nan 8.190 nan 0.000 0.478 129 T N -0.940 113.539 114.554 -0.125 0.000 2.916 129 T HA 0.723 5.073 4.350 -0.000 0.000 0.305 129 T C -1.226 173.309 174.700 -0.275 0.000 1.119 129 T CA -0.450 61.561 62.100 -0.149 0.000 1.008 129 T CB 2.199 71.022 68.868 -0.075 0.000 1.129 129 T HN -0.003 nan 8.240 nan 0.000 0.480 130 L N 2.273 123.302 121.223 -0.324 0.000 2.349 130 L HA 0.592 4.931 4.340 -0.000 0.000 0.278 130 L C -1.040 175.528 176.870 -0.502 0.000 0.996 130 L CA -0.763 53.801 54.840 -0.460 0.000 0.825 130 L CB 1.809 43.708 42.059 -0.267 0.000 1.243 130 L HN 0.765 nan 8.230 nan 0.000 0.412 131 D N 3.467 123.478 120.400 -0.648 0.000 2.469 131 D HA 0.297 4.937 4.640 -0.000 0.000 0.251 131 D C -0.701 175.437 176.300 -0.271 0.000 1.173 131 D CA -0.204 53.615 54.000 -0.302 0.000 0.882 131 D CB 0.929 41.682 40.800 -0.078 0.000 1.129 131 D HN 0.292 nan 8.370 nan 0.000 0.549 132 F N 1.776 121.836 119.950 0.183 0.000 2.908 132 F HA 0.136 4.662 4.527 -0.000 0.000 0.328 132 F C 1.119 176.918 175.800 -0.000 0.000 1.211 132 F CA -0.813 57.211 58.000 0.040 0.000 1.291 132 F CB 0.637 39.571 39.000 -0.111 0.000 0.962 132 F HN 0.161 nan 8.300 nan 0.000 0.505 133 S N -1.304 114.479 115.700 0.139 0.000 2.601 133 S HA 0.325 4.795 4.470 -0.000 0.000 0.271 133 S C -0.311 174.199 174.600 -0.151 0.000 1.305 133 S CA -0.298 57.859 58.200 -0.071 0.000 1.022 133 S CB 0.404 63.584 63.200 -0.035 0.000 0.940 133 S HN 0.443 nan 8.310 nan 0.000 0.525 134 Y N 0.290 120.505 120.300 -0.142 0.000 3.178 134 Y HA -0.259 4.291 4.550 -0.000 0.000 0.200 134 Y C 0.216 176.021 175.900 -0.159 0.000 1.427 134 Y CA 0.620 58.569 58.100 -0.252 0.000 1.250 134 Y CB -2.542 35.483 38.460 -0.726 0.000 1.421 134 Y HN 0.842 nan 8.280 nan 0.000 0.506 135 N N 0.174 118.851 118.700 -0.038 0.000 3.364 135 N HA 0.813 5.553 4.740 -0.000 0.000 0.337 135 N C 0.318 175.821 175.510 -0.010 0.000 1.448 135 N CA -0.438 52.609 53.050 -0.005 0.000 0.645 135 N CB 0.487 38.964 38.487 -0.016 0.000 1.938 135 N HN 0.103 nan 8.380 nan 0.000 0.541 136 A N 0.200 123.005 122.820 -0.026 0.000 2.610 136 A HA 0.404 4.724 4.320 -0.000 0.000 0.290 136 A C -0.556 176.996 177.584 -0.053 0.000 1.001 136 A CA -0.359 51.661 52.037 -0.028 0.000 1.004 136 A CB -0.640 18.351 19.000 -0.015 0.000 1.220 136 A HN 0.318 nan 8.150 nan 0.000 0.507 137 L N 1.579 122.755 121.223 -0.079 0.000 2.456 137 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 137 L C 1.058 177.874 176.870 -0.089 0.000 1.189 137 L CA 0.154 54.928 54.840 -0.110 0.000 0.846 137 L CB 1.027 42.986 42.059 -0.166 0.000 1.111 137 L HN 0.580 nan 8.230 nan 0.000 0.475 138 S N 0.809 116.455 115.700 -0.091 0.000 2.921 138 S HA 0.955 5.425 4.470 -0.000 0.000 0.315 138 S C 0.067 174.621 174.600 -0.077 0.000 1.087 138 S CA -0.237 57.922 58.200 -0.069 0.000 0.877 138 S CB 1.448 64.616 63.200 -0.052 0.000 1.340 138 S HN 1.191 nan 8.310 nan 0.000 0.622 139 G N 0.210 108.974 108.800 -0.060 0.000 2.741 139 G HA2 0.144 4.104 3.960 -0.000 0.000 0.222 139 G HA3 0.144 4.104 3.960 -0.000 0.000 0.222 139 G C -0.093 174.773 174.900 -0.058 0.000 1.364 139 G CA -0.089 44.975 45.100 -0.060 0.000 0.866 139 G HN 1.944 nan 8.290 nan 0.000 0.555 140 T N -1.829 112.692 114.554 -0.056 0.000 2.936 140 T HA 0.718 5.068 4.350 -0.000 0.000 0.282 140 T C 0.722 175.390 174.700 -0.053 0.000 1.003 140 T CA -0.647 61.422 62.100 -0.052 0.000 1.005 140 T CB 1.378 70.214 68.868 -0.054 0.000 1.097 140 T HN 0.934 nan 8.240 nan 0.000 0.532 141 L N 2.644 123.841 121.223 -0.043 0.000 2.455 141 L HA 0.300 4.640 4.340 -0.000 0.000 0.272 141 L C -1.786 175.088 176.870 0.007 0.000 1.174 141 L CA -1.863 52.983 54.840 0.009 0.000 0.869 141 L CB 0.164 42.198 42.059 -0.040 0.000 1.130 141 L HN 0.541 nan 8.230 nan 0.000 0.474 142 P HA 0.099 nan 4.420 nan 0.000 0.270 142 P C -2.267 175.159 177.300 0.210 0.000 1.242 142 P CA -1.454 61.704 63.100 0.097 0.000 0.768 142 P CB 0.732 32.471 31.700 0.064 0.000 0.820 143 P HA -0.133 nan 4.420 nan 0.000 0.219 143 P C 1.482 178.860 177.300 0.132 0.000 1.150 143 P CA 1.352 64.529 63.100 0.128 0.000 0.814 143 P CB -0.272 31.433 31.700 0.009 0.000 0.787 144 S N 0.238 115.979 115.700 0.068 0.000 2.547 144 S HA -0.090 4.379 4.470 -0.000 0.000 0.235 144 S C 1.888 176.485 174.600 -0.006 0.000 0.980 144 S CA 0.566 58.775 58.200 0.015 0.000 0.941 144 S CB -1.655 61.552 63.200 0.012 0.000 0.763 144 S HN 0.335 nan 8.310 nan 0.000 0.532 145 I N 1.026 121.622 120.570 0.043 0.000 3.176 145 I HA -0.004 4.166 4.170 -0.000 0.000 0.275 145 I C 2.056 178.082 176.117 -0.152 0.000 1.298 145 I CA 0.817 62.126 61.300 0.015 0.000 1.445 145 I CB -0.802 37.282 38.000 0.140 0.000 1.075 145 I HN 0.347 nan 8.210 nan 0.000 0.482 146 S N 1.369 116.770 115.700 -0.499 0.000 2.500 146 S HA -0.136 4.334 4.470 -0.000 0.000 0.239 146 S C 1.945 176.253 174.600 -0.487 0.000 0.989 146 S CA 0.970 58.518 58.200 -1.087 0.000 0.951 146 S CB -0.813 61.797 63.200 -0.984 0.000 0.759 146 S HN 0.733 nan 8.310 nan 0.000 0.523 147 S N 0.919 116.481 115.700 -0.230 0.000 2.562 147 S HA 0.262 4.732 4.470 -0.000 0.000 0.221 147 S C 0.545 175.110 174.600 -0.058 0.000 0.975 147 S CA -0.453 57.673 58.200 -0.122 0.000 0.918 147 S CB -0.763 62.390 63.200 -0.078 0.000 0.772 147 S HN 0.501 nan 8.310 nan 0.000 0.531 148 L N 3.210 124.420 121.223 -0.022 0.000 2.477 148 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 148 L C -1.033 175.854 176.870 0.028 0.000 1.157 148 L CA -1.287 53.563 54.840 0.016 0.000 0.889 148 L CB 0.489 42.577 42.059 0.049 0.000 1.158 148 L HN 0.127 nan 8.230 nan 0.000 0.473 149 P HA -0.023 nan 4.420 nan 0.000 0.230 149 P C 0.359 177.661 177.300 0.003 0.000 1.168 149 P CA 0.793 63.894 63.100 0.002 0.000 0.793 149 P CB 0.435 32.125 31.700 -0.016 0.000 0.851 150 N N -0.389 118.299 118.700 -0.020 0.000 2.203 150 N HA 0.102 4.841 4.740 -0.000 0.000 0.207 150 N C 0.257 175.752 175.510 -0.026 0.000 1.130 150 N CA -0.267 52.760 53.050 -0.038 0.000 0.861 150 N CB 0.467 38.891 38.487 -0.104 0.000 1.005 150 N HN 0.151 nan 8.380 nan 0.000 0.507 151 L N 2.025 123.262 121.223 0.024 0.000 2.360 151 L HA 0.063 4.403 4.340 -0.000 0.000 0.276 151 L C 1.358 178.255 176.870 0.045 0.000 1.121 151 L CA 0.092 54.954 54.840 0.036 0.000 0.845 151 L CB 1.095 43.218 42.059 0.107 0.000 1.143 151 L HN -0.063 nan 8.230 nan 0.000 0.452 152 V N 1.843 121.701 119.914 -0.093 0.000 3.431 152 V HA 0.655 4.774 4.120 -0.000 0.000 0.253 152 V C 0.674 176.427 176.094 -0.569 0.000 1.184 152 V CA 0.731 62.893 62.300 -0.229 0.000 1.104 152 V CB -0.330 31.413 31.823 -0.134 0.000 0.799 152 V HN 0.853 nan 8.190 nan 0.000 0.462 153 G N 0.697 109.202 108.800 -0.493 0.000 2.667 153 G HA2 0.622 4.581 3.960 -0.000 0.000 0.294 153 G HA3 0.622 4.581 3.960 -0.000 0.000 0.294 153 G C -1.473 173.161 174.900 -0.443 0.000 1.467 153 G CA -0.356 44.336 45.100 -0.679 0.000 0.852 153 G HN 0.800 nan 8.290 nan 0.000 0.521 154 I N -1.503 118.771 120.570 -0.493 0.000 2.509 154 I HA 0.828 4.997 4.170 -0.000 0.000 0.293 154 I C -0.842 174.940 176.117 -0.559 0.000 1.020 154 I CA -0.884 60.044 61.300 -0.620 0.000 1.088 154 I CB 2.657 40.044 38.000 -1.023 0.000 1.267 154 I HN 0.284 nan 8.210 nan 0.000 0.430 155 T N 6.041 120.328 114.554 -0.445 0.000 3.064 155 T HA 0.470 4.820 4.350 -0.000 0.000 0.367 155 T C -0.107 174.663 174.700 0.116 0.000 1.202 155 T CA -0.058 61.945 62.100 -0.161 0.000 1.133 155 T CB -0.001 68.827 68.868 -0.067 0.000 1.074 155 T HN 0.555 nan 8.240 nan 0.000 0.519 156 F N 0.669 120.612 119.950 -0.012 0.000 2.698 156 F HA 0.207 4.734 4.527 -0.000 0.000 0.304 156 F C 0.479 176.231 175.800 -0.080 0.000 1.108 156 F CA -1.091 56.914 58.000 0.010 0.000 1.263 156 F CB 0.526 39.579 39.000 0.088 0.000 1.013 156 F HN 0.383 nan 8.300 nan 0.000 0.532 157 D N 0.370 120.773 120.400 0.005 0.000 2.423 157 D HA 0.307 4.947 4.640 -0.000 0.000 0.238 157 D C 1.018 176.976 176.300 -0.570 0.000 1.142 157 D CA 1.144 55.029 54.000 -0.191 0.000 0.884 157 D CB 0.593 41.285 40.800 -0.181 0.000 1.199 157 D HN 0.334 nan 8.370 nan 0.000 0.438 158 G N 0.794 109.320 108.800 -0.457 0.000 2.248 158 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.263 158 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.263 158 G C -0.006 174.730 174.900 -0.272 0.000 1.082 158 G CA -0.342 44.452 45.100 -0.510 0.000 0.863 158 G HN 0.486 nan 8.290 nan 0.000 0.495 159 N N -0.863 117.749 118.700 -0.146 0.000 3.384 159 N HA 0.529 5.269 4.740 -0.000 0.000 0.352 159 N C 0.866 176.350 175.510 -0.043 0.000 1.466 159 N CA -0.652 52.348 53.050 -0.083 0.000 0.629 159 N CB 0.605 39.040 38.487 -0.086 0.000 1.810 159 N HN 0.230 nan 8.380 nan 0.000 0.575 160 R N 0.247 120.723 120.500 -0.040 0.000 2.668 160 R HA 0.463 4.803 4.340 -0.000 0.000 0.435 160 R C -0.394 175.889 176.300 -0.028 0.000 1.059 160 R CA -0.194 55.890 56.100 -0.026 0.000 1.073 160 R CB 0.174 30.459 30.300 -0.024 0.000 1.401 160 R HN 0.393 nan 8.270 nan 0.000 0.590 161 I N 2.034 122.587 120.570 -0.028 0.000 2.618 161 I HA -0.015 4.155 4.170 -0.000 0.000 0.284 161 I C 0.817 176.926 176.117 -0.012 0.000 1.146 161 I CA 0.492 61.777 61.300 -0.025 0.000 1.425 161 I CB 0.705 38.699 38.000 -0.010 0.000 1.383 161 I HN 0.209 nan 8.210 nan 0.000 0.562 162 S N 3.946 119.633 115.700 -0.021 0.000 2.709 162 S HA 0.980 5.450 4.470 -0.000 0.000 0.302 162 S C -0.137 174.448 174.600 -0.024 0.000 1.127 162 S CA -0.221 57.968 58.200 -0.017 0.000 0.905 162 S CB 1.946 65.134 63.200 -0.019 0.000 1.151 162 S HN 1.314 nan 8.310 nan 0.000 0.510 163 G N -0.262 108.524 108.800 -0.024 0.000 2.655 163 G HA2 0.458 4.418 3.960 -0.000 0.000 0.680 163 G HA3 0.458 4.418 3.960 -0.000 0.000 0.680 163 G C -0.135 174.741 174.900 -0.039 0.000 1.302 163 G CA -0.343 44.736 45.100 -0.034 0.000 0.872 163 G HN 1.776 nan 8.290 nan 0.000 0.540 164 A N -0.594 122.195 122.820 -0.053 0.000 2.304 164 A HA 0.738 5.058 4.320 -0.000 0.000 0.271 164 A C 0.778 178.303 177.584 -0.097 0.000 1.091 164 A CA -0.223 51.774 52.037 -0.066 0.000 0.812 164 A CB 0.315 19.274 19.000 -0.068 0.000 1.056 164 A HN 1.214 nan 8.150 nan 0.000 0.489 165 I N 2.244 122.748 120.570 -0.111 0.000 2.517 165 I HA 0.145 4.315 4.170 -0.000 0.000 0.285 165 I C -1.894 174.109 176.117 -0.191 0.000 1.106 165 I CA -1.439 59.768 61.300 -0.156 0.000 1.402 165 I CB 0.864 38.794 38.000 -0.116 0.000 1.399 165 I HN 0.410 nan 8.210 nan 0.000 0.535 166 P HA -0.002 nan 4.420 nan 0.000 0.266 166 P C -0.004 177.253 177.300 -0.072 0.000 1.195 166 P CA -0.046 62.919 63.100 -0.225 0.000 0.768 166 P CB 0.568 32.051 31.700 -0.361 0.000 0.838 167 D N 0.726 121.114 120.400 -0.021 0.000 2.218 167 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 167 D C 1.732 178.090 176.300 0.096 0.000 0.976 167 D CA 1.537 55.566 54.000 0.048 0.000 0.853 167 D CB -0.411 40.398 40.800 0.015 0.000 0.939 167 D HN 0.409 nan 8.370 nan 0.000 0.481 168 S N -0.361 115.369 115.700 0.049 0.000 2.500 168 S HA -0.183 4.287 4.470 -0.000 0.000 0.239 168 S C 1.621 176.233 174.600 0.020 0.000 0.989 168 S CA 0.350 58.557 58.200 0.012 0.000 0.951 168 S CB -0.545 62.647 63.200 -0.014 0.000 0.759 168 S HN 0.182 nan 8.310 nan 0.000 0.523 169 Y N 2.260 122.513 120.300 -0.077 0.000 2.578 169 Y HA 0.320 4.870 4.550 -0.000 0.000 0.297 169 Y C 2.228 178.020 175.900 -0.180 0.000 1.176 169 Y CA -0.616 57.417 58.100 -0.111 0.000 1.315 169 Y CB -0.920 37.719 38.460 0.299 0.000 1.031 169 Y HN 0.464 nan 8.280 nan 0.000 0.524 170 G N -2.187 106.661 108.800 0.081 0.000 3.042 170 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.212 170 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.212 170 G C 1.376 176.212 174.900 -0.107 0.000 1.166 170 G CA 0.232 45.312 45.100 -0.032 0.000 0.767 170 G HN 0.235 nan 8.290 nan 0.000 0.546 171 S N 0.388 115.963 115.700 -0.208 0.000 2.577 171 S HA 0.341 4.811 4.470 -0.000 0.000 0.219 171 S C 0.301 174.729 174.600 -0.286 0.000 0.962 171 S CA -0.687 57.381 58.200 -0.220 0.000 0.921 171 S CB -0.127 62.945 63.200 -0.214 0.000 0.789 171 S HN 0.288 nan 8.310 nan 0.000 0.497 172 F N 3.167 122.913 119.950 -0.340 0.000 2.589 172 F HA 0.092 4.618 4.527 -0.000 0.000 0.352 172 F C 1.525 177.216 175.800 -0.181 0.000 1.168 172 F CA -0.196 57.572 58.000 -0.386 0.000 1.353 172 F CB 0.252 38.735 39.000 -0.862 0.000 1.116 172 F HN 0.058 nan 8.300 nan 0.000 0.608 173 S N 1.591 117.351 115.700 0.100 0.000 2.598 173 S HA 0.050 4.519 4.470 -0.000 0.000 0.256 173 S C 0.993 175.652 174.600 0.099 0.000 1.350 173 S CA -0.304 57.939 58.200 0.072 0.000 0.984 173 S CB 0.653 63.890 63.200 0.061 0.000 0.930 173 S HN 0.685 nan 8.310 nan 0.000 0.577 174 K N 0.316 120.750 120.400 0.056 0.000 2.362 174 K HA 0.086 4.406 4.320 -0.000 0.000 0.200 174 K C 1.617 178.241 176.600 0.040 0.000 1.046 174 K CA 1.214 57.526 56.287 0.042 0.000 0.952 174 K CB -0.641 31.870 32.500 0.018 0.000 0.753 174 K HN 0.583 nan 8.250 nan 0.000 0.466 175 L N -0.077 121.177 121.223 0.053 0.000 2.418 175 L HA 0.141 4.481 4.340 -0.000 0.000 0.218 175 L C 0.561 177.442 176.870 0.018 0.000 1.125 175 L CA -0.248 54.608 54.840 0.027 0.000 0.835 175 L CB -0.219 41.855 42.059 0.025 0.000 0.953 175 L HN 0.147 nan 8.230 nan 0.000 0.454 176 F N 1.770 121.662 119.950 -0.096 0.000 2.471 176 F HA 0.052 4.579 4.527 -0.000 0.000 0.365 176 F C 1.221 176.908 175.800 -0.187 0.000 1.095 176 F CA 0.160 58.046 58.000 -0.191 0.000 1.174 176 F CB 0.747 39.591 39.000 -0.260 0.000 1.105 176 F HN -0.091 nan 8.300 nan 0.000 0.535 177 T N 0.243 114.406 114.554 -0.652 0.000 3.087 177 T HA 0.251 4.601 4.350 -0.000 0.000 0.283 177 T C 0.060 174.493 174.700 -0.445 0.000 0.956 177 T CA -0.037 61.818 62.100 -0.409 0.000 0.894 177 T CB -0.137 68.596 68.868 -0.225 0.000 1.160 177 T HN 0.461 nan 8.240 nan 0.000 0.532 178 S N 1.022 116.254 115.700 -0.780 0.000 2.668 178 S HA 0.695 5.164 4.470 -0.000 0.000 0.277 178 S C -1.281 172.984 174.600 -0.558 0.000 1.170 178 S CA -0.720 57.227 58.200 -0.421 0.000 0.994 178 S CB 1.464 64.554 63.200 -0.184 0.000 1.051 178 S HN 0.491 nan 8.310 nan 0.000 0.484 179 M N 5.480 124.942 119.600 -0.230 0.000 2.090 179 M HA 0.414 4.894 4.480 -0.000 0.000 0.277 179 M C -1.162 175.116 176.300 -0.036 0.000 0.935 179 M CA -0.191 55.047 55.300 -0.103 0.000 0.966 179 M CB 1.374 34.036 32.600 0.103 0.000 1.635 179 M HN 0.729 nan 8.290 nan 0.000 0.446 180 T N 2.784 117.285 114.554 -0.088 0.000 2.809 180 T HA 0.673 5.023 4.350 -0.000 0.000 0.284 180 T C -0.202 174.506 174.700 0.015 0.000 0.992 180 T CA -0.598 61.494 62.100 -0.013 0.000 0.957 180 T CB 0.800 69.656 68.868 -0.020 0.000 0.942 180 T HN 0.689 nan 8.240 nan 0.000 0.439 181 I N 2.094 122.716 120.570 0.087 0.000 3.114 181 I HA 0.170 4.340 4.170 -0.000 0.000 0.326 181 I C 0.875 177.053 176.117 0.103 0.000 1.510 181 I CA -0.745 60.638 61.300 0.139 0.000 0.918 181 I CB 0.335 38.464 38.000 0.214 0.000 1.561 181 I HN 0.787 nan 8.210 nan 0.000 0.565 182 S N 1.067 116.815 115.700 0.080 0.000 2.589 182 S HA 0.399 4.868 4.470 -0.000 0.000 0.265 182 S C 0.807 175.430 174.600 0.038 0.000 1.342 182 S CA -0.161 58.084 58.200 0.075 0.000 1.005 182 S CB 0.621 63.881 63.200 0.101 0.000 0.909 182 S HN 0.545 nan 8.310 nan 0.000 0.555 183 R N 0.881 121.409 120.500 0.047 0.000 3.209 183 R HA -0.167 4.173 4.340 -0.000 0.000 0.252 183 R C -0.677 175.627 176.300 0.006 0.000 0.958 183 R CA 0.823 56.944 56.100 0.034 0.000 0.651 183 R CB -2.541 27.792 30.300 0.055 0.000 1.142 183 R HN 0.860 nan 8.270 nan 0.000 0.441 184 N N -0.812 117.900 118.700 0.020 0.000 3.566 184 N HA 0.467 5.207 4.740 -0.000 0.000 0.354 184 N C -0.211 175.309 175.510 0.016 0.000 1.632 184 N CA -0.970 52.087 53.050 0.013 0.000 0.690 184 N CB 0.889 39.392 38.487 0.026 0.000 2.273 184 N HN 0.096 nan 8.380 nan 0.000 0.643 185 R N 0.346 120.853 120.500 0.012 0.000 2.668 185 R HA 0.391 4.731 4.340 -0.000 0.000 0.435 185 R C -0.808 175.497 176.300 0.008 0.000 1.059 185 R CA -0.221 55.885 56.100 0.009 0.000 1.073 185 R CB 0.040 30.341 30.300 0.001 0.000 1.401 185 R HN 0.294 nan 8.270 nan 0.000 0.590 186 L N 1.413 122.645 121.223 0.015 0.000 2.461 186 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 186 L C 0.895 177.767 176.870 0.003 0.000 1.197 186 L CA 0.521 55.366 54.840 0.009 0.000 0.836 186 L CB 0.522 42.593 42.059 0.021 0.000 1.105 186 L HN 0.227 nan 8.230 nan 0.000 0.477 187 T N -0.927 113.622 114.554 -0.008 0.000 2.864 187 T HA 0.845 5.195 4.350 -0.000 0.000 0.289 187 T C 0.052 174.740 174.700 -0.020 0.000 1.082 187 T CA -0.167 61.928 62.100 -0.009 0.000 1.009 187 T CB 1.949 70.812 68.868 -0.009 0.000 1.234 187 T HN 1.116 nan 8.240 nan 0.000 0.526 188 G N 1.204 109.994 108.800 -0.016 0.000 2.615 188 G HA2 0.189 4.149 3.960 -0.000 0.000 0.218 188 G HA3 0.189 4.149 3.960 -0.000 0.000 0.218 188 G C -1.020 173.861 174.900 -0.033 0.000 1.339 188 G CA -0.119 44.965 45.100 -0.026 0.000 0.884 188 G HN 1.215 nan 8.290 nan 0.000 0.559 189 K N -0.583 119.786 120.400 -0.053 0.000 2.139 189 K HA 0.819 5.139 4.320 -0.000 0.000 0.243 189 K C 0.291 176.806 176.600 -0.142 0.000 0.983 189 K CA -1.109 55.135 56.287 -0.072 0.000 0.890 189 K CB 0.907 33.370 32.500 -0.062 0.000 1.090 189 K HN 0.660 nan 8.250 nan 0.000 0.445 190 I N 2.731 123.194 120.570 -0.178 0.000 2.533 190 I HA 0.126 4.295 4.170 -0.000 0.000 0.284 190 I C -1.923 173.972 176.117 -0.370 0.000 1.109 190 I CA -1.950 59.135 61.300 -0.358 0.000 1.412 190 I CB 0.658 38.471 38.000 -0.312 0.000 1.396 190 I HN 0.423 nan 8.210 nan 0.000 0.543 191 P HA 0.075 nan 4.420 nan 0.000 0.268 191 P C -2.098 175.130 177.300 -0.120 0.000 1.204 191 P CA -1.110 61.848 63.100 -0.236 0.000 0.768 191 P CB 0.046 31.658 31.700 -0.147 0.000 0.842 192 P HA -0.172 nan 4.420 nan 0.000 0.219 192 P C 1.315 178.670 177.300 0.093 0.000 1.146 192 P CA 1.642 64.755 63.100 0.022 0.000 0.808 192 P CB -0.567 31.140 31.700 0.011 0.000 0.779 193 T N -4.560 110.072 114.554 0.129 0.000 3.025 193 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 193 T C 1.544 176.409 174.700 0.274 0.000 1.126 193 T CA 0.631 62.831 62.100 0.165 0.000 1.105 193 T CB -1.555 67.404 68.868 0.152 0.000 0.884 193 T HN 0.089 nan 8.240 nan 0.000 0.522 194 F N 1.344 121.312 119.950 0.030 0.000 2.546 194 F HA 0.165 4.693 4.527 0.000 0.000 0.298 194 F C 2.687 178.507 175.800 0.033 0.000 1.120 194 F CA 0.015 58.043 58.000 0.046 0.000 1.456 194 F CB -0.187 38.842 39.000 0.050 0.000 1.088 194 F HN 0.287 nan 8.300 nan 0.000 0.572 195 A N 0.428 123.359 122.820 0.186 0.000 2.070 195 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 195 A C 1.692 179.314 177.584 0.064 0.000 1.159 195 A CA 1.784 53.883 52.037 0.102 0.000 0.656 195 A CB -0.794 18.252 19.000 0.076 0.000 0.800 195 A HN 0.442 nan 8.150 nan 0.000 0.453 196 N N -0.670 118.063 118.700 0.054 0.000 2.459 196 N HA 0.121 4.861 4.740 -0.000 0.000 0.181 196 N C 0.207 175.718 175.510 0.002 0.000 1.046 196 N CA 0.168 53.231 53.050 0.022 0.000 0.904 196 N CB -0.118 38.377 38.487 0.013 0.000 0.964 196 N HN 0.451 nan 8.380 nan 0.000 0.444 197 L N 0.117 121.330 121.223 -0.016 0.000 2.439 197 L HA 0.273 4.613 4.340 -0.000 0.000 0.259 197 L C 0.175 177.038 176.870 -0.011 0.000 1.129 197 L CA -0.567 54.257 54.840 -0.027 0.000 0.803 197 L CB 0.601 42.593 42.059 -0.112 0.000 1.161 197 L HN 0.041 nan 8.230 nan 0.000 0.462 198 N N 1.854 120.547 118.700 -0.011 0.000 2.790 198 N HA 0.323 5.063 4.740 -0.000 0.000 0.256 198 N C -1.305 174.161 175.510 -0.073 0.000 1.409 198 N CA -0.274 52.754 53.050 -0.037 0.000 0.799 198 N CB 0.281 38.749 38.487 -0.030 0.000 1.170 198 N HN 0.431 nan 8.380 nan 0.000 0.507 199 L N 1.539 122.708 121.223 -0.091 0.000 2.305 199 L HA 0.440 4.779 4.340 -0.000 0.000 0.281 199 L C 1.619 178.349 176.870 -0.233 0.000 1.085 199 L CA -0.504 54.251 54.840 -0.142 0.000 0.813 199 L CB 1.242 43.240 42.059 -0.102 0.000 1.157 199 L HN 0.368 nan 8.230 nan 0.000 0.436 200 A N 4.146 126.770 122.820 -0.327 0.000 1.898 200 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 200 A C 0.499 177.529 177.584 -0.923 0.000 1.181 200 A CA 1.212 52.876 52.037 -0.621 0.000 0.620 200 A CB -0.076 18.498 19.000 -0.710 0.000 0.819 200 A HN 0.535 nan 8.150 nan 0.000 0.442 201 F N -2.245 117.598 119.950 -0.178 0.000 2.561 201 F HA 0.588 5.115 4.527 -0.000 0.000 0.313 201 F C -0.510 175.189 175.800 -0.168 0.000 1.126 201 F CA -0.898 56.990 58.000 -0.188 0.000 0.918 201 F CB 2.336 41.219 39.000 -0.196 0.000 1.199 201 F HN -0.102 nan 8.300 nan 0.000 0.444 202 V N 2.812 122.737 119.914 0.019 0.000 2.668 202 V HA 0.574 4.694 4.120 -0.000 0.000 0.304 202 V C -1.896 174.226 176.094 0.047 0.000 1.071 202 V CA -0.167 62.154 62.300 0.035 0.000 0.894 202 V CB 1.850 33.696 31.823 0.038 0.000 1.008 202 V HN 0.786 nan 8.190 nan 0.000 0.425 203 D N 5.733 126.181 120.400 0.079 0.000 2.473 203 D HA 0.398 5.037 4.640 -0.000 0.000 0.253 203 D C -0.168 176.213 176.300 0.135 0.000 1.233 203 D CA -0.166 53.911 54.000 0.129 0.000 0.908 203 D CB 1.578 42.458 40.800 0.134 0.000 1.170 203 D HN 0.565 nan 8.370 nan 0.000 0.558 204 L N 2.582 123.892 121.223 0.144 0.000 3.110 204 L HA 0.174 4.514 4.340 -0.000 0.000 0.266 204 L C 0.884 177.822 176.870 0.113 0.000 1.257 204 L CA -0.421 54.495 54.840 0.126 0.000 1.038 204 L CB 0.302 42.435 42.059 0.123 0.000 1.395 204 L HN 0.250 nan 8.230 nan 0.000 0.566 205 S N 0.121 115.894 115.700 0.122 0.000 2.584 205 S HA 0.315 4.785 4.470 -0.000 0.000 0.270 205 S C 0.721 175.367 174.600 0.076 0.000 1.346 205 S CA -0.405 57.854 58.200 0.098 0.000 1.018 205 S CB 0.697 63.953 63.200 0.093 0.000 0.899 205 S HN 0.500 nan 8.310 nan 0.000 0.542 206 R N 1.132 121.667 120.500 0.058 0.000 3.209 206 R HA -0.128 4.212 4.340 -0.000 0.000 0.252 206 R C -0.505 175.821 176.300 0.045 0.000 0.958 206 R CA 0.571 56.699 56.100 0.046 0.000 0.651 206 R CB -2.189 28.140 30.300 0.049 0.000 1.142 206 R HN 0.763 nan 8.270 nan 0.000 0.441 207 N N -0.299 118.428 118.700 0.045 0.000 3.379 207 N HA 0.450 5.190 4.740 -0.000 0.000 0.350 207 N C 0.107 175.636 175.510 0.032 0.000 1.553 207 N CA -0.753 52.319 53.050 0.038 0.000 0.712 207 N CB 0.630 39.144 38.487 0.045 0.000 1.880 207 N HN 0.062 nan 8.380 nan 0.000 0.648 208 M N 1.441 121.057 119.600 0.027 0.000 2.963 208 M HA 0.364 4.844 4.480 -0.000 0.000 0.350 208 M C -0.771 175.545 176.300 0.025 0.000 1.253 208 M CA -0.153 55.162 55.300 0.024 0.000 0.856 208 M CB 0.407 33.017 32.600 0.016 0.000 1.356 208 M HN 0.163 nan 8.290 nan 0.000 0.510 209 L N 0.687 121.930 121.223 0.032 0.000 2.439 209 L HA 0.249 4.589 4.340 -0.000 0.000 0.269 209 L C 0.284 177.179 176.870 0.042 0.000 1.179 209 L CA 0.364 55.220 54.840 0.027 0.000 0.828 209 L CB 0.624 42.700 42.059 0.028 0.000 1.106 209 L HN 0.330 nan 8.230 nan 0.000 0.467 210 E N 0.057 120.277 120.200 0.033 0.000 2.378 210 E HA 0.693 5.043 4.350 -0.000 0.000 0.265 210 E C -0.017 176.621 176.600 0.062 0.000 0.932 210 E CA -0.181 56.251 56.400 0.053 0.000 0.795 210 E CB 2.011 31.734 29.700 0.037 0.000 1.296 210 E HN 0.734 nan 8.360 nan 0.000 0.438 211 G N 1.364 110.224 108.800 0.099 0.000 2.584 211 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.229 211 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.229 211 G C -0.900 174.087 174.900 0.144 0.000 1.320 211 G CA -0.196 44.968 45.100 0.106 0.000 0.891 211 G HN 0.587 nan 8.290 nan 0.000 0.573 212 D N 0.999 121.430 120.400 0.052 0.000 2.277 212 D HA 0.640 5.280 4.640 -0.000 0.000 0.249 212 D C 0.886 177.007 176.300 -0.298 0.000 1.134 212 D CA 0.704 54.648 54.000 -0.094 0.000 0.863 212 D CB 1.100 41.852 40.800 -0.079 0.000 1.143 212 D HN 1.142 nan 8.370 nan 0.000 0.458 213 A N 2.689 125.048 122.820 -0.768 0.000 2.503 213 A HA 0.132 4.452 4.320 -0.000 0.000 0.263 213 A C 1.830 179.136 177.584 -0.464 0.000 1.258 213 A CA -0.208 51.542 52.037 -0.478 0.000 0.936 213 A CB 0.073 18.982 19.000 -0.153 0.000 1.070 213 A HN 0.470 nan 8.150 nan 0.000 0.522 214 S N -0.506 114.793 115.700 -0.669 0.000 2.419 214 S HA -0.163 4.306 4.470 -0.000 0.000 0.235 214 S C 1.806 176.437 174.600 0.051 0.000 1.019 214 S CA 1.444 59.476 58.200 -0.280 0.000 0.982 214 S CB -0.287 62.779 63.200 -0.224 0.000 0.789 214 S HN 0.501 nan 8.310 nan 0.000 0.490 215 V N 1.639 121.554 119.914 0.001 0.000 2.688 215 V HA -0.063 4.057 4.120 -0.000 0.000 0.256 215 V C 1.472 177.633 176.094 0.112 0.000 1.084 215 V CA 1.406 63.747 62.300 0.067 0.000 1.103 215 V CB -0.393 31.463 31.823 0.055 0.000 0.688 215 V HN 0.500 nan 8.190 nan 0.000 0.480 216 L N -1.344 119.943 121.223 0.106 0.000 2.591 216 L HA 0.221 4.561 4.340 -0.000 0.000 0.228 216 L C 0.401 177.151 176.870 -0.201 0.000 1.133 216 L CA 0.055 54.885 54.840 -0.017 0.000 0.880 216 L CB -0.192 41.812 42.059 -0.092 0.000 1.033 216 L HN 0.224 nan 8.230 nan 0.000 0.450 217 F N -0.422 119.524 119.950 -0.008 0.000 2.509 217 F HA 0.726 5.253 4.527 -0.000 0.000 0.334 217 F C 0.734 176.537 175.800 0.006 0.000 1.060 217 F CA -0.626 57.377 58.000 0.006 0.000 0.997 217 F CB 1.805 40.811 39.000 0.010 0.000 1.271 217 F HN -0.207 nan 8.300 nan 0.000 0.488 218 G N -0.445 108.472 108.800 0.196 0.000 2.308 218 G HA2 0.250 4.210 3.960 -0.000 0.000 0.288 218 G HA3 0.250 4.210 3.960 -0.000 0.000 0.288 218 G C -0.205 174.742 174.900 0.078 0.000 1.722 218 G CA -0.295 44.873 45.100 0.114 0.000 0.924 218 G HN 0.807 nan 8.290 nan 0.000 0.732 219 S N -0.176 115.564 115.700 0.066 0.000 2.561 219 S HA -0.008 4.462 4.470 -0.000 0.000 0.225 219 S C 1.371 175.990 174.600 0.031 0.000 0.977 219 S CA 1.519 59.748 58.200 0.048 0.000 0.926 219 S CB 0.054 63.279 63.200 0.042 0.000 0.769 219 S HN 0.745 nan 8.310 nan 0.000 0.533 220 D N 0.665 121.081 120.400 0.027 0.000 2.349 220 D HA 0.058 4.698 4.640 -0.000 0.000 0.215 220 D C 0.389 176.692 176.300 0.005 0.000 1.016 220 D CA 0.116 54.126 54.000 0.016 0.000 0.870 220 D CB -0.050 40.760 40.800 0.017 0.000 0.917 220 D HN 0.226 nan 8.370 nan 0.000 0.524 221 K N 0.927 121.327 120.400 0.001 0.000 2.098 221 K HA 0.216 4.536 4.320 -0.000 0.000 0.257 221 K C -0.056 176.521 176.600 -0.038 0.000 0.999 221 K CA -0.636 55.637 56.287 -0.024 0.000 0.924 221 K CB 0.711 33.189 32.500 -0.036 0.000 1.028 221 K HN -0.076 nan 8.250 nan 0.000 0.466 222 N N 1.221 119.881 118.700 -0.066 0.000 2.816 222 N HA 0.130 4.870 4.740 -0.000 0.000 0.236 222 N C -1.605 173.813 175.510 -0.154 0.000 1.076 222 N CA -0.135 52.862 53.050 -0.089 0.000 0.902 222 N CB 0.450 38.887 38.487 -0.083 0.000 1.149 222 N HN 0.304 nan 8.380 nan 0.000 0.506 223 T N 2.134 116.593 114.554 -0.158 0.000 2.812 223 T HA 0.278 4.628 4.350 -0.000 0.000 0.282 223 T C 0.984 175.543 174.700 -0.235 0.000 0.990 223 T CA -0.463 61.496 62.100 -0.235 0.000 0.960 223 T CB 2.152 70.902 68.868 -0.198 0.000 0.948 223 T HN 0.349 nan 8.240 nan 0.000 0.438 224 Q N 1.413 120.985 119.800 -0.381 0.000 2.226 224 Q HA 0.221 4.561 4.340 -0.000 0.000 0.199 224 Q C 0.137 176.042 176.000 -0.158 0.000 0.945 224 Q CA 0.682 56.316 55.803 -0.281 0.000 0.861 224 Q CB 0.505 28.983 28.738 -0.433 0.000 0.953 224 Q HN 0.400 nan 8.270 nan 0.000 0.490 225 K N 0.609 120.884 120.400 -0.208 0.000 2.427 225 K HA 0.519 4.839 4.320 -0.000 0.000 0.252 225 K C -1.324 175.188 176.600 -0.147 0.000 0.931 225 K CA -0.359 55.863 56.287 -0.107 0.000 0.793 225 K CB 2.375 34.822 32.500 -0.088 0.000 1.211 225 K HN -0.049 nan 8.250 nan 0.000 0.426 226 I N 2.894 123.428 120.570 -0.061 0.000 2.439 226 I HA 0.242 4.412 4.170 -0.000 0.000 0.283 226 I C -0.746 175.493 176.117 0.204 0.000 1.023 226 I CA -0.505 60.775 61.300 -0.034 0.000 1.100 226 I CB 1.204 39.104 38.000 -0.166 0.000 1.238 226 I HN 0.506 nan 8.210 nan 0.000 0.445 227 H N 7.272 126.372 119.070 0.049 0.000 2.638 227 H HA 0.458 5.014 4.556 -0.000 0.000 0.317 227 H C -0.103 175.274 175.328 0.081 0.000 1.006 227 H CA -0.617 55.472 56.048 0.068 0.000 1.222 227 H CB 1.721 31.526 29.762 0.072 0.000 1.419 227 H HN 0.507 nan 8.280 nan 0.000 0.489 228 L N 2.439 123.780 121.223 0.197 0.000 3.358 228 L HA 0.347 4.687 4.340 -0.000 0.000 0.301 228 L C 0.840 177.786 176.870 0.126 0.000 1.276 228 L CA -0.289 54.650 54.840 0.166 0.000 1.028 228 L CB 0.620 42.802 42.059 0.205 0.000 1.421 228 L HN 0.508 nan 8.230 nan 0.000 0.604 229 A N 0.501 123.372 122.820 0.086 0.000 2.507 229 A HA 0.248 4.568 4.320 -0.000 0.000 0.235 229 A C 0.703 178.318 177.584 0.052 0.000 1.070 229 A CA 0.254 52.323 52.037 0.053 0.000 0.768 229 A CB -0.020 18.984 19.000 0.006 0.000 1.011 229 A HN 0.494 nan 8.150 nan 0.000 0.502 230 K N 0.579 121.003 120.400 0.040 0.000 3.653 230 K HA -0.159 4.160 4.320 -0.000 0.000 0.275 230 K C -0.162 176.463 176.600 0.043 0.000 0.962 230 K CA 0.970 57.274 56.287 0.028 0.000 0.773 230 K CB -1.379 31.127 32.500 0.010 0.000 1.463 230 K HN 0.796 nan 8.250 nan 0.000 0.450 231 N N -0.816 117.918 118.700 0.057 0.000 3.512 231 N HA 0.306 5.046 4.740 -0.000 0.000 0.360 231 N C -0.506 175.041 175.510 0.062 0.000 1.593 231 N CA -0.665 52.422 53.050 0.061 0.000 0.672 231 N CB 1.649 40.184 38.487 0.080 0.000 2.105 231 N HN 0.040 nan 8.380 nan 0.000 0.645 232 S N 0.571 116.313 115.700 0.069 0.000 2.740 232 S HA 0.423 4.893 4.470 -0.000 0.000 0.244 232 S C -0.531 174.127 174.600 0.097 0.000 1.101 232 S CA -0.408 57.834 58.200 0.071 0.000 1.123 232 S CB -0.685 62.548 63.200 0.054 0.000 1.012 232 S HN 0.238 nan 8.310 nan 0.000 0.491 233 L N 2.327 123.627 121.223 0.128 0.000 2.439 233 L HA 0.683 5.023 4.340 -0.000 0.000 0.269 233 L C 0.297 177.281 176.870 0.190 0.000 1.179 233 L CA -0.360 54.598 54.840 0.197 0.000 0.828 233 L CB 0.867 43.108 42.059 0.304 0.000 1.106 233 L HN 0.396 nan 8.230 nan 0.000 0.467 234 A N 3.660 126.646 122.820 0.277 0.000 2.456 234 A HA 0.764 5.084 4.320 -0.000 0.000 0.288 234 A C -1.079 176.700 177.584 0.325 0.000 1.042 234 A CA -0.388 51.783 52.037 0.224 0.000 0.738 234 A CB 0.922 20.066 19.000 0.239 0.000 1.266 234 A HN 0.622 nan 8.150 nan 0.000 0.407 235 F N -0.283 119.573 119.950 -0.157 0.000 2.770 235 F HA 0.647 5.174 4.527 -0.000 0.000 0.313 235 F C -1.137 174.062 175.800 -1.001 0.000 1.154 235 F CA -1.090 56.682 58.000 -0.380 0.000 0.923 235 F CB 0.916 39.807 39.000 -0.183 0.000 1.301 235 F HN 0.341 nan 8.300 nan 0.000 0.449 236 D N 2.174 122.182 120.400 -0.654 0.000 2.402 236 D HA 0.134 4.774 4.640 -0.000 0.000 0.235 236 D C 0.721 176.820 176.300 -0.336 0.000 1.226 236 D CA 0.010 53.609 54.000 -0.669 0.000 0.918 236 D CB 1.158 41.837 40.800 -0.201 0.000 1.043 236 D HN 0.716 nan 8.370 nan 0.000 0.506 237 L N 4.162 125.087 121.223 -0.498 0.000 2.265 237 L HA 0.092 4.431 4.340 -0.000 0.000 0.215 237 L C 2.128 178.887 176.870 -0.183 0.000 1.117 237 L CA 1.695 56.334 54.840 -0.335 0.000 0.782 237 L CB -0.438 41.383 42.059 -0.397 0.000 0.914 237 L HN 0.529 nan 8.230 nan 0.000 0.441 238 G N -1.137 107.576 108.800 -0.145 0.000 2.509 238 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 238 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 238 G C 1.589 176.458 174.900 -0.052 0.000 1.124 238 G CA 0.435 45.490 45.100 -0.076 0.000 0.776 238 G HN 0.414 nan 8.290 nan 0.000 0.547 239 K N 0.057 120.425 120.400 -0.053 0.000 2.426 239 K HA 0.171 4.491 4.320 -0.000 0.000 0.193 239 K C 0.806 177.387 176.600 -0.031 0.000 1.028 239 K CA -0.155 56.116 56.287 -0.027 0.000 1.047 239 K CB 0.656 33.150 32.500 -0.010 0.000 0.821 239 K HN 0.325 nan 8.250 nan 0.000 0.513 240 V N -1.029 118.840 119.914 -0.074 0.000 2.686 240 V HA 0.517 4.637 4.120 -0.000 0.000 0.295 240 V C 0.442 176.544 176.094 0.015 0.000 1.057 240 V CA -0.884 61.373 62.300 -0.071 0.000 1.012 240 V CB 1.180 32.815 31.823 -0.314 0.000 1.006 240 V HN 0.107 nan 8.190 nan 0.000 0.477 241 G N 3.487 112.333 108.800 0.077 0.000 2.507 241 G HA2 0.582 4.542 3.960 -0.000 0.000 0.271 241 G HA3 0.582 4.542 3.960 -0.000 0.000 0.271 241 G C -0.877 174.125 174.900 0.169 0.000 1.189 241 G CA -0.834 44.324 45.100 0.097 0.000 0.859 241 G HN 0.869 nan 8.290 nan 0.000 0.542 242 L N 0.639 121.941 121.223 0.131 0.000 2.385 242 L HA 0.381 4.721 4.340 -0.000 0.000 0.273 242 L C 0.596 177.517 176.870 0.086 0.000 0.990 242 L CA -0.811 54.120 54.840 0.151 0.000 0.821 242 L CB 2.226 44.364 42.059 0.132 0.000 1.279 242 L HN 0.570 nan 8.230 nan 0.000 0.412 243 S N 1.589 117.327 115.700 0.063 0.000 2.549 243 S HA 0.043 4.513 4.470 -0.000 0.000 0.283 243 S C 1.215 175.840 174.600 0.041 0.000 1.320 243 S CA -0.356 57.862 58.200 0.029 0.000 1.058 243 S CB 0.618 63.809 63.200 -0.014 0.000 0.882 243 S HN 0.754 nan 8.310 nan 0.000 0.498 244 K N 3.987 124.414 120.400 0.045 0.000 2.360 244 K HA -0.071 4.249 4.320 -0.000 0.000 0.201 244 K C 0.752 177.441 176.600 0.148 0.000 1.046 244 K CA 1.325 57.648 56.287 0.059 0.000 0.945 244 K CB -0.282 32.253 32.500 0.059 0.000 0.750 244 K HN 0.570 nan 8.250 nan 0.000 0.464 245 N N 0.959 119.737 118.700 0.130 0.000 2.461 245 N HA -0.024 4.716 4.740 -0.000 0.000 0.188 245 N C -0.046 175.541 175.510 0.128 0.000 1.134 245 N CA 0.021 53.167 53.050 0.160 0.000 0.878 245 N CB 0.045 38.535 38.487 0.004 0.000 0.972 245 N HN 0.129 nan 8.380 nan 0.000 0.456 246 L N 3.110 124.385 121.223 0.086 0.000 2.513 246 L HA -0.032 4.308 4.340 -0.000 0.000 0.272 246 L C 1.082 177.999 176.870 0.079 0.000 1.187 246 L CA 0.372 55.239 54.840 0.046 0.000 0.895 246 L CB 0.405 42.487 42.059 0.038 0.000 1.147 246 L HN 0.194 nan 8.230 nan 0.000 0.483 247 N N 1.761 120.500 118.700 0.065 0.000 2.257 247 N HA 0.245 4.985 4.740 -0.000 0.000 0.200 247 N C 0.093 175.671 175.510 0.113 0.000 1.163 247 N CA 0.440 53.535 53.050 0.075 0.000 0.891 247 N CB 0.727 39.294 38.487 0.133 0.000 1.067 247 N HN 0.493 nan 8.380 nan 0.000 0.497 248 G N 0.260 109.125 108.800 0.108 0.000 2.732 248 G HA2 0.579 4.539 3.960 -0.000 0.000 0.295 248 G HA3 0.579 4.539 3.960 -0.000 0.000 0.295 248 G C -2.269 172.714 174.900 0.139 0.000 1.456 248 G CA -0.527 44.662 45.100 0.149 0.000 1.050 248 G HN 0.179 nan 8.290 nan 0.000 0.525 249 L N 2.140 123.421 121.223 0.097 0.000 2.415 249 L HA 0.687 5.027 4.340 -0.000 0.000 0.268 249 L C -1.653 175.254 176.870 0.061 0.000 0.984 249 L CA -0.819 54.085 54.840 0.107 0.000 0.853 249 L CB 2.057 44.170 42.059 0.090 0.000 1.215 249 L HN 0.438 nan 8.230 nan 0.000 0.419 250 D N 4.804 125.273 120.400 0.116 0.000 2.462 250 D HA 0.382 5.022 4.640 -0.000 0.000 0.245 250 D C -0.178 176.163 176.300 0.067 0.000 1.122 250 D CA -0.102 53.903 54.000 0.009 0.000 0.864 250 D CB 0.966 41.667 40.800 -0.165 0.000 1.098 250 D HN 0.621 nan 8.370 nan 0.000 0.541 251 L N 3.496 124.755 121.223 0.060 0.000 3.122 251 L HA 0.269 4.609 4.340 -0.000 0.000 0.274 251 L C 1.111 178.019 176.870 0.064 0.000 1.222 251 L CA -0.588 54.309 54.840 0.096 0.000 1.028 251 L CB -0.032 42.093 42.059 0.109 0.000 1.386 251 L HN 0.253 nan 8.230 nan 0.000 0.578 252 R N 0.316 120.843 120.500 0.044 0.000 2.756 252 R HA 0.017 4.357 4.340 -0.000 0.000 0.264 252 R C -0.250 176.104 176.300 0.090 0.000 1.026 252 R CA -0.109 56.038 56.100 0.078 0.000 1.121 252 R CB 0.055 30.400 30.300 0.075 0.000 0.999 252 R HN 0.199 nan 8.270 nan 0.000 0.449 253 N N 1.435 120.224 118.700 0.148 0.000 2.681 253 N HA -0.187 4.553 4.740 -0.000 0.000 0.259 253 N C -1.430 174.129 175.510 0.083 0.000 1.066 253 N CA 1.272 54.388 53.050 0.109 0.000 0.717 253 N CB -0.962 37.528 38.487 0.004 0.000 0.885 253 N HN 0.776 nan 8.380 nan 0.000 0.547 254 N N -0.238 118.517 118.700 0.092 0.000 3.479 254 N HA 0.439 5.179 4.740 -0.000 0.000 0.336 254 N C -0.103 175.448 175.510 0.067 0.000 1.623 254 N CA -0.683 52.412 53.050 0.075 0.000 0.759 254 N CB 1.070 39.601 38.487 0.074 0.000 2.016 254 N HN 0.096 nan 8.380 nan 0.000 0.637 255 R N 0.370 120.905 120.500 0.058 0.000 2.727 255 R HA 0.449 4.788 4.340 -0.000 0.000 0.410 255 R C -0.681 175.655 176.300 0.060 0.000 1.101 255 R CA -0.225 55.915 56.100 0.068 0.000 1.045 255 R CB -0.095 30.255 30.300 0.082 0.000 1.380 255 R HN 0.404 nan 8.270 nan 0.000 0.587 256 I N 1.732 122.263 120.570 -0.064 0.000 2.634 256 I HA 0.087 4.257 4.170 -0.000 0.000 0.284 256 I C 0.226 176.243 176.117 -0.166 0.000 1.124 256 I CA -0.188 60.931 61.300 -0.301 0.000 1.417 256 I CB 0.263 37.948 38.000 -0.525 0.000 1.396 256 I HN 0.152 nan 8.210 nan 0.000 0.571 257 Y N 3.710 123.853 120.300 -0.262 0.000 2.833 257 Y HA 0.927 5.477 4.550 0.001 0.000 0.319 257 Y C 0.367 176.176 175.900 -0.151 0.000 1.254 257 Y CA -0.662 57.345 58.100 -0.155 0.000 1.138 257 Y CB 0.326 38.729 38.460 -0.095 0.000 1.352 257 Y HN 0.798 nan 8.280 nan 0.000 0.546 258 G N 0.173 109.055 108.800 0.136 0.000 2.660 258 G HA2 0.174 4.134 3.960 -0.000 0.000 0.215 258 G HA3 0.174 4.134 3.960 -0.000 0.000 0.215 258 G C -0.413 174.475 174.900 -0.020 0.000 1.345 258 G CA -0.402 44.719 45.100 0.036 0.000 0.877 258 G HN 1.478 nan 8.290 nan 0.000 0.549 259 T N -1.512 113.024 114.554 -0.030 0.000 2.912 259 T HA 0.711 5.061 4.350 -0.000 0.000 0.280 259 T C 0.790 175.464 174.700 -0.044 0.000 0.989 259 T CA -0.577 61.507 62.100 -0.027 0.000 0.995 259 T CB 1.324 70.183 68.868 -0.015 0.000 1.077 259 T HN 0.875 nan 8.240 nan 0.000 0.531 260 L N 2.558 123.769 121.223 -0.019 0.000 2.380 260 L HA 0.346 4.686 4.340 -0.000 0.000 0.273 260 L C -1.779 175.089 176.870 -0.005 0.000 1.138 260 L CA -2.082 52.756 54.840 -0.003 0.000 0.832 260 L CB 0.518 42.605 42.059 0.047 0.000 1.124 260 L HN 0.556 nan 8.230 nan 0.000 0.454 261 P HA 0.022 nan 4.420 nan 0.000 0.276 261 P C -0.283 177.028 177.300 0.017 0.000 1.230 261 P CA -0.377 62.722 63.100 -0.002 0.000 0.776 261 P CB 1.263 32.959 31.700 -0.008 0.000 0.888 262 Q N 3.403 123.210 119.800 0.012 0.000 2.181 262 Q HA -0.105 4.235 4.340 -0.000 0.000 0.205 262 Q C 2.267 178.280 176.000 0.021 0.000 0.980 262 Q CA 2.358 58.170 55.803 0.014 0.000 0.862 262 Q CB -1.289 27.453 28.738 0.007 0.000 0.905 262 Q HN 0.712 nan 8.270 nan 0.000 0.429 263 G N 0.222 109.036 108.800 0.023 0.000 2.532 263 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.222 263 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.222 263 G C 1.185 176.107 174.900 0.036 0.000 1.102 263 G CA 0.961 46.077 45.100 0.028 0.000 0.742 263 G HN 0.419 nan 8.290 nan 0.000 0.577 264 L N 1.103 122.356 121.223 0.051 0.000 2.187 264 L HA -0.096 4.243 4.340 -0.000 0.000 0.213 264 L C 3.240 180.145 176.870 0.058 0.000 1.100 264 L CA 1.625 56.507 54.840 0.070 0.000 0.765 264 L CB -0.674 41.444 42.059 0.099 0.000 0.904 264 L HN 0.422 nan 8.230 nan 0.000 0.437 265 T N -4.249 110.329 114.554 0.041 0.000 3.035 265 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 265 T C 1.669 176.367 174.700 -0.003 0.000 1.109 265 T CA 0.528 62.643 62.100 0.026 0.000 1.119 265 T CB -0.069 68.808 68.868 0.016 0.000 0.900 265 T HN 0.236 nan 8.240 nan 0.000 0.503 266 Q N 0.567 120.360 119.800 -0.011 0.000 2.425 266 Q HA 0.330 4.670 4.340 -0.000 0.000 0.204 266 Q C 0.574 176.525 176.000 -0.082 0.000 0.933 266 Q CA 0.087 55.866 55.803 -0.041 0.000 0.939 266 Q CB -0.122 28.601 28.738 -0.026 0.000 1.044 266 Q HN 0.575 nan 8.270 nan 0.000 0.513 267 L N 1.928 123.109 121.223 -0.069 0.000 2.407 267 L HA 0.091 4.430 4.340 -0.000 0.000 0.282 267 L C 1.244 177.969 176.870 -0.242 0.000 1.110 267 L CA -0.017 54.749 54.840 -0.123 0.000 0.863 267 L CB 0.364 42.405 42.059 -0.028 0.000 1.207 267 L HN -0.048 nan 8.230 nan 0.000 0.454 268 K N 2.834 122.923 120.400 -0.519 0.000 2.288 268 K HA -0.029 4.291 4.320 -0.000 0.000 0.201 268 K C 0.772 177.009 176.600 -0.604 0.000 1.048 268 K CA 1.347 57.239 56.287 -0.658 0.000 0.956 268 K CB 0.098 32.000 32.500 -0.998 0.000 0.746 268 K HN 0.470 nan 8.250 nan 0.000 0.461 269 F N 0.500 120.376 119.950 -0.122 0.000 2.639 269 F HA 0.194 4.721 4.527 -0.000 0.000 0.302 269 F C 0.264 175.676 175.800 -0.647 0.000 1.097 269 F CA -1.029 56.773 58.000 -0.331 0.000 1.294 269 F CB 0.295 39.207 39.000 -0.147 0.000 1.027 269 F HN -0.114 nan 8.300 nan 0.000 0.550 270 L N 1.104 122.193 121.223 -0.224 0.000 2.456 270 L HA 0.116 4.456 4.340 -0.000 0.000 0.277 270 L C 0.341 177.238 176.870 0.044 0.000 1.124 270 L CA 0.713 55.520 54.840 -0.055 0.000 0.880 270 L CB -0.215 41.910 42.059 0.110 0.000 1.192 270 L HN 0.247 nan 8.230 nan 0.000 0.463 271 H N 1.016 120.282 119.070 0.327 0.000 3.046 271 H HA 0.276 4.832 4.556 -0.000 0.000 0.262 271 H C -0.007 175.564 175.328 0.404 0.000 1.044 271 H CA 0.305 56.562 56.048 0.347 0.000 1.209 271 H CB 0.670 30.562 29.762 0.217 0.000 1.507 271 H HN 0.622 nan 8.280 nan 0.000 0.507 272 S N 1.004 116.887 115.700 0.305 0.000 2.614 272 S HA 0.527 4.997 4.470 -0.000 0.000 0.288 272 S C -1.459 172.987 174.600 -0.257 0.000 1.137 272 S CA -0.841 57.402 58.200 0.072 0.000 0.992 272 S CB 2.239 65.516 63.200 0.128 0.000 1.026 272 S HN 0.158 nan 8.310 nan 0.000 0.486 273 L N 2.905 123.722 121.223 -0.677 0.000 2.464 273 L HA 0.753 5.092 4.340 -0.000 0.000 0.266 273 L C -1.699 174.851 176.870 -0.534 0.000 0.965 273 L CA -0.206 54.224 54.840 -0.683 0.000 0.833 273 L CB 2.130 43.511 42.059 -1.130 0.000 1.296 273 L HN 0.917 nan 8.230 nan 0.000 0.405 274 N N 3.553 122.067 118.700 -0.309 0.000 2.519 274 N HA 0.428 5.168 4.740 -0.000 0.000 0.291 274 N C -0.492 174.929 175.510 -0.148 0.000 1.107 274 N CA -0.042 52.864 53.050 -0.240 0.000 0.904 274 N CB 2.223 40.625 38.487 -0.141 0.000 1.500 274 N HN 0.557 nan 8.380 nan 0.000 0.510 275 V N 0.613 120.432 119.914 -0.159 0.000 3.252 275 V HA 0.347 4.467 4.120 -0.000 0.000 0.320 275 V C 0.781 176.859 176.094 -0.027 0.000 1.459 275 V CA -0.248 62.012 62.300 -0.067 0.000 1.095 275 V CB -0.408 31.386 31.823 -0.048 0.000 0.997 275 V HN 0.545 nan 8.190 nan 0.000 0.469 276 S N 0.122 115.809 115.700 -0.022 0.000 2.576 276 S HA 0.484 4.954 4.470 -0.000 0.000 0.272 276 S C 0.035 174.701 174.600 0.109 0.000 1.352 276 S CA 0.101 58.289 58.200 -0.020 0.000 1.021 276 S CB -0.343 62.870 63.200 0.021 0.000 0.887 276 S HN 0.937 nan 8.310 nan 0.000 0.542 277 F N -0.120 119.832 119.950 0.002 0.000 2.905 277 F HA -0.162 4.365 4.527 -0.001 0.000 0.291 277 F C 0.413 176.213 175.800 0.001 0.000 1.002 277 F CA 0.545 58.547 58.000 0.004 0.000 0.978 277 F CB -2.173 36.829 39.000 0.004 0.000 1.036 277 F HN 0.711 nan 8.300 nan 0.000 0.820 278 N N -0.204 118.530 118.700 0.057 0.000 3.343 278 N HA 0.393 5.133 4.740 -0.000 0.000 0.330 278 N C 0.043 175.563 175.510 0.018 0.000 1.560 278 N CA -0.762 52.310 53.050 0.037 0.000 0.752 278 N CB 0.838 39.323 38.487 -0.004 0.000 1.863 278 N HN 0.010 nan 8.380 nan 0.000 0.636 279 N N 0.623 119.336 118.700 0.021 0.000 2.389 279 N HA 0.308 5.048 4.740 -0.000 0.000 0.260 279 N C -0.395 175.134 175.510 0.033 0.000 1.191 279 N CA -0.029 53.040 53.050 0.032 0.000 0.885 279 N CB 0.438 38.963 38.487 0.063 0.000 1.162 279 N HN 0.356 nan 8.380 nan 0.000 0.512 280 L N -0.139 121.086 121.223 0.002 0.000 2.464 280 L HA 0.279 4.619 4.340 -0.000 0.000 0.264 280 L C 0.566 177.438 176.870 0.004 0.000 1.199 280 L CA -0.133 54.705 54.840 -0.003 0.000 0.818 280 L CB 0.696 42.745 42.059 -0.016 0.000 1.102 280 L HN 0.083 nan 8.230 nan 0.000 0.473 281 c N 0.980 119.583 118.600 0.005 0.000 3.173 281 c HA 0.899 5.469 4.570 -0.000 0.000 0.310 281 c C 0.098 174.184 174.090 -0.006 0.000 1.306 281 c CA 0.531 56.860 56.329 -0.000 0.000 1.426 281 c CB 1.005 43.520 42.510 0.008 0.000 1.800 281 c HN 1.152 nan 8.230 nan 0.000 0.470 282 G N 2.727 111.519 108.800 -0.014 0.000 2.603 282 G HA2 0.040 4.000 3.960 -0.000 0.000 0.686 282 G HA3 0.040 4.000 3.960 -0.000 0.000 0.686 282 G C -0.910 173.971 174.900 -0.030 0.000 1.286 282 G CA -0.065 45.025 45.100 -0.017 0.000 0.871 282 G HN 1.136 nan 8.290 nan 0.000 0.568 283 E N -0.706 119.475 120.200 -0.032 0.000 2.360 283 E HA 0.378 4.728 4.350 -0.000 0.000 0.269 283 E C 0.783 177.348 176.600 -0.059 0.000 1.022 283 E CA -0.541 55.831 56.400 -0.047 0.000 0.887 283 E CB 0.346 30.023 29.700 -0.038 0.000 0.990 283 E HN 0.424 nan 8.360 nan 0.000 0.426 284 I N 6.730 127.238 120.570 -0.102 0.000 2.598 284 I HA 0.055 4.225 4.170 -0.000 0.000 0.284 284 I C -1.955 174.115 176.117 -0.078 0.000 1.140 284 I CA -1.858 59.364 61.300 -0.130 0.000 1.420 284 I CB 0.519 38.326 38.000 -0.322 0.000 1.387 284 I HN 0.412 nan 8.210 nan 0.000 0.553 285 P HA -0.055 nan 4.420 nan 0.000 0.261 285 P C -1.069 176.225 177.300 -0.009 0.000 1.183 285 P CA 0.054 63.150 63.100 -0.007 0.000 0.761 285 P CB 0.288 32.001 31.700 0.021 0.000 0.785 286 Q N 2.631 122.422 119.800 -0.014 0.000 2.390 286 Q HA 0.605 4.945 4.340 -0.000 0.000 0.249 286 Q C 0.682 176.680 176.000 -0.003 0.000 0.996 286 Q CA 0.053 55.848 55.803 -0.014 0.000 0.899 286 Q CB 1.392 30.117 28.738 -0.023 0.000 1.216 286 Q HN 0.754 nan 8.270 nan 0.000 0.465 287 G N 0.353 109.157 108.800 0.006 0.000 2.369 287 G HA2 0.371 4.331 3.960 -0.000 0.000 0.293 287 G HA3 0.371 4.331 3.960 -0.000 0.000 0.293 287 G C -0.002 174.906 174.900 0.013 0.000 1.301 287 G CA 0.262 45.364 45.100 0.003 0.000 0.913 287 G HN 0.781 nan 8.290 nan 0.000 0.540 288 G N 0.204 109.003 108.800 -0.001 0.000 2.596 288 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.295 288 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.295 288 G C 0.785 175.681 174.900 -0.007 0.000 1.240 288 G CA 1.041 46.139 45.100 -0.004 0.000 0.985 288 G HN 1.560 nan 8.290 nan 0.000 0.555 289 N N 0.758 119.465 118.700 0.012 0.000 2.280 289 N HA 0.211 4.951 4.740 -0.000 0.000 0.192 289 N C 2.288 177.747 175.510 -0.085 0.000 1.109 289 N CA 0.431 53.440 53.050 -0.068 0.000 0.855 289 N CB 0.029 38.481 38.487 -0.058 0.000 0.974 289 N HN 0.485 nan 8.380 nan 0.000 0.482 290 L N 0.175 121.478 121.223 0.134 0.000 2.081 290 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 290 L C 1.323 178.352 176.870 0.265 0.000 1.080 290 L CA 1.371 56.410 54.840 0.331 0.000 0.754 290 L CB -0.214 42.001 42.059 0.260 0.000 0.893 290 L HN 0.094 nan 8.230 nan 0.000 0.433 291 Q N -0.843 118.996 119.800 0.065 0.000 2.403 291 Q HA 0.012 4.352 4.340 -0.000 0.000 0.203 291 Q C 1.894 177.880 176.000 -0.023 0.000 0.932 291 Q CA 0.378 56.205 55.803 0.038 0.000 0.945 291 Q CB 0.118 28.855 28.738 -0.000 0.000 1.045 291 Q HN 0.318 nan 8.270 nan 0.000 0.511 292 R N -0.911 119.481 120.500 -0.179 0.000 2.240 292 R HA 0.094 4.434 4.340 -0.000 0.000 0.203 292 R C -0.227 175.893 176.300 -0.300 0.000 1.011 292 R CA 0.139 56.068 56.100 -0.285 0.000 1.007 292 R CB 0.221 30.288 30.300 -0.389 0.000 0.911 292 R HN 0.174 nan 8.270 nan 0.000 0.468 293 F N 1.228 121.260 119.950 0.137 0.000 2.399 293 F HA 0.052 4.578 4.527 -0.000 0.000 0.342 293 F C 0.946 176.832 175.800 0.143 0.000 1.106 293 F CA -1.020 57.047 58.000 0.112 0.000 1.196 293 F CB 0.434 39.463 39.000 0.049 0.000 1.163 293 F HN -0.080 nan 8.300 nan 0.000 0.547 294 D N 1.220 121.788 120.400 0.279 0.000 2.390 294 D HA -0.064 4.576 4.640 -0.000 0.000 0.236 294 D C 1.015 177.455 176.300 0.234 0.000 1.189 294 D CA 0.075 54.189 54.000 0.191 0.000 0.887 294 D CB 1.093 41.972 40.800 0.131 0.000 1.198 294 D HN 0.347 nan 8.370 nan 0.000 0.444 295 V N 2.065 122.094 119.914 0.191 0.000 2.392 295 V HA -0.244 3.876 4.120 -0.000 0.000 0.249 295 V C 2.071 178.264 176.094 0.165 0.000 1.059 295 V CA 2.649 65.073 62.300 0.206 0.000 1.051 295 V CB -0.720 31.172 31.823 0.116 0.000 0.658 295 V HN 0.758 nan 8.190 nan 0.000 0.455 296 S N 0.424 116.184 115.700 0.099 0.000 2.469 296 S HA -0.085 4.385 4.470 -0.000 0.000 0.238 296 S C 1.936 176.541 174.600 0.009 0.000 0.998 296 S CA 1.229 59.464 58.200 0.058 0.000 0.957 296 S CB -0.556 62.682 63.200 0.064 0.000 0.764 296 S HN 0.797 nan 8.310 nan 0.000 0.514 297 A N -0.192 122.595 122.820 -0.055 0.000 2.119 297 A HA 0.241 4.561 4.320 -0.000 0.000 0.217 297 A C 1.444 178.792 177.584 -0.393 0.000 1.153 297 A CA 0.638 52.511 52.037 -0.273 0.000 0.692 297 A CB -0.522 18.190 19.000 -0.480 0.000 0.799 297 A HN 0.709 nan 8.150 nan 0.000 0.458 298 Y N -1.694 118.599 120.300 -0.012 0.000 2.432 298 Y HA 0.499 5.048 4.550 -0.001 0.000 0.252 298 Y C 1.477 177.329 175.900 -0.081 0.000 1.097 298 Y CA -0.301 57.778 58.100 -0.035 0.000 1.250 298 Y CB 0.084 38.539 38.460 -0.008 0.000 1.245 298 Y HN 0.258 nan 8.280 nan 0.000 0.522 299 A N 0.745 123.592 122.820 0.045 0.000 2.366 299 A HA 0.193 4.513 4.320 -0.000 0.000 0.250 299 A C 0.734 178.154 177.584 -0.274 0.000 1.099 299 A CA 0.185 52.175 52.037 -0.078 0.000 0.794 299 A CB -0.208 18.755 19.000 -0.062 0.000 1.056 299 A HN 0.567 nan 8.150 nan 0.000 0.499 300 N N 0.012 118.521 118.700 -0.318 0.000 2.754 300 N HA -0.135 4.605 4.740 -0.000 0.000 0.248 300 N C -0.378 174.942 175.510 -0.318 0.000 1.093 300 N CA 0.964 53.728 53.050 -0.477 0.000 0.699 300 N CB -1.292 36.442 38.487 -1.256 0.000 1.016 300 N HN 0.736 nan 8.380 nan 0.000 0.552 301 N N 0.508 119.112 118.700 -0.161 0.000 2.725 301 N HA 0.221 4.961 4.740 -0.000 0.000 0.312 301 N C 1.355 176.833 175.510 -0.053 0.000 1.295 301 N CA -0.516 52.485 53.050 -0.082 0.000 0.914 301 N CB 1.301 39.765 38.487 -0.038 0.000 1.177 301 N HN 0.108 nan 8.380 nan 0.000 0.601 302 K N 0.047 120.432 120.400 -0.026 0.000 2.005 302 K HA 0.019 4.339 4.320 -0.000 0.000 0.206 302 K C 0.508 177.097 176.600 -0.019 0.000 1.044 302 K CA 1.316 57.592 56.287 -0.018 0.000 0.942 302 K CB 0.054 32.551 32.500 -0.005 0.000 0.727 302 K HN 0.722 nan 8.250 nan 0.000 0.439 303 c N 0.265 118.855 118.600 -0.016 0.000 3.327 303 c HA 0.504 5.074 4.570 -0.000 0.000 0.281 303 c C -0.122 173.955 174.090 -0.021 0.000 2.479 303 c CA -1.422 54.897 56.329 -0.018 0.000 1.427 303 c CB -1.309 41.192 42.510 -0.014 0.000 2.734 303 c HN 0.166 nan 8.230 nan 0.000 0.491 304 L N 2.061 123.270 121.223 -0.023 0.000 2.452 304 L HA 0.578 4.918 4.340 -0.000 0.000 0.267 304 L C 0.693 177.535 176.870 -0.046 0.000 1.188 304 L CA 0.503 55.324 54.840 -0.032 0.000 0.821 304 L CB 0.728 42.772 42.059 -0.025 0.000 1.102 304 L HN 0.806 nan 8.230 nan 0.000 0.470 305 c N -0.093 118.469 118.600 -0.064 0.000 3.321 305 c HA 0.945 5.515 4.570 -0.000 0.000 0.329 305 c C -0.094 173.941 174.090 -0.091 0.000 1.394 305 c CA -0.264 56.025 56.329 -0.067 0.000 1.291 305 c CB 0.831 43.314 42.510 -0.045 0.000 1.606 305 c HN 1.282 nan 8.230 nan 0.000 0.463 306 G N 0.620 109.371 108.800 -0.083 0.000 2.650 306 G HA2 0.362 4.322 3.960 -0.000 0.000 0.686 306 G HA3 0.362 4.322 3.960 -0.000 0.000 0.686 306 G C -0.415 174.413 174.900 -0.120 0.000 1.205 306 G CA -0.061 44.985 45.100 -0.090 0.000 0.781 306 G HN 2.324 nan 8.290 nan 0.000 0.648 307 S N 1.852 117.496 115.700 -0.092 0.000 2.670 307 S HA 0.360 4.829 4.470 -0.000 0.000 0.308 307 S C -0.307 174.210 174.600 -0.138 0.000 1.232 307 S CA 0.382 58.529 58.200 -0.088 0.000 1.126 307 S CB 0.536 63.705 63.200 -0.052 0.000 0.897 307 S HN 0.595 nan 8.310 nan 0.000 0.508 308 P HA 0.225 nan 4.420 nan 0.000 0.275 308 P C 0.028 177.311 177.300 -0.029 0.000 1.310 308 P CA -0.021 63.062 63.100 -0.028 0.000 0.904 308 P CB 0.296 32.038 31.700 0.071 0.000 1.381 309 L N 0.760 121.938 121.223 -0.076 0.000 2.469 309 L HA 0.414 4.754 4.340 -0.000 0.000 0.253 309 L C -1.965 174.880 176.870 -0.041 0.000 1.143 309 L CA -2.424 52.388 54.840 -0.048 0.000 0.804 309 L CB -0.313 41.705 42.059 -0.068 0.000 1.214 309 L HN -0.253 nan 8.230 nan 0.000 0.476 310 P HA 0.009 nan 4.420 nan 0.000 0.269 310 P C -0.817 176.464 177.300 -0.032 0.000 1.217 310 P CA -0.227 62.858 63.100 -0.025 0.000 0.783 310 P CB 0.375 32.064 31.700 -0.019 0.000 0.898 311 A N 1.791 124.594 122.820 -0.027 0.000 2.483 311 A HA 0.112 4.432 4.320 -0.000 0.000 0.238 311 A C 0.404 177.971 177.584 -0.028 0.000 1.070 311 A CA -0.138 51.882 52.037 -0.029 0.000 0.770 311 A CB -0.417 18.570 19.000 -0.022 0.000 1.008 311 A HN 0.630 nan 8.150 nan 0.000 0.497 312 c N 1.397 119.979 118.600 -0.030 0.000 2.657 312 c HA 0.517 5.086 4.570 -0.000 0.000 0.404 312 c C 1.635 175.713 174.090 -0.020 0.000 1.291 312 c CA 0.149 56.463 56.329 -0.026 0.000 2.218 312 c CB -0.040 42.454 42.510 -0.027 0.000 2.687 312 c HN 1.003 nan 8.230 nan 0.000 0.634 313 T N 0.000 114.544 114.554 -0.017 0.000 3.816 313 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 313 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 313 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 313 T HN 0.000 nan 8.240 nan 0.000 0.658