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 1flg_1_B DATA FIRST_RESID 1 DATA SEQUENCE KDVTWEDIAN DDKTTGDVLQ YGMGTHAQRW SPLKQVNADN VFKLTPAWSY DATA SEQUENCE SFGDEKQRGQ ESQAIVSDGV IYVTASYSRL FALDAKTGKR LWTYNHRLPD DATA SEQUENCE DIRPCCDVVN RGAAIYGDKV FFGTLDASVV ALNKNTGKVV WKKKFADHGA DATA SEQUENCE GYTMTGAPTI VKDGKTGKVL LIHGSSGDEF GVVGRLFARD PDTGEEIWMR DATA SEQUENCE PFVEGHMGRL NGKDSTVTGD VKAPSWPDDR NSPTGKVESW SHGGGAPWQS DATA SEQUENCE ASFDAETNTI IVGAGNPGPW NTWARTAKGG NPHDYDSLYT SGQVGVDPSS DATA SEQUENCE GEVKWFYQHT PNDAWDFSGN NELVLFDYKA KDGKIVKATA HADRNGFFYV DATA SEQUENCE VDRSNGKLQN AFPFVDNITW ASHIDLKTGR PVEREGQRPP LPEPGQKHGK DATA SEQUENCE AVEVSPPFLG GKNWNPMAYS QDTGLFYVPA NHWKEDYWTE EVSYTKGSAY DATA SEQUENCE LGMGFRIKRM YDDHVGSLRA MDPVSGKVVW EHKEHLPLWA GVLATAGNLV DATA SEQUENCE FTGTGDGYFK AFDAKSGKEL WKFQTGSGIV SPPITWEQDG EQYLGVTVGY DATA SEQUENCE GGAVPLWGGD MADLTRPVAQ GGSFWVFKLP SW 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.589 176.600 -0.018 0.000 0.988 1 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 1 K CB 0.000 32.505 32.500 0.007 0.000 1.064 2 D N 2.458 122.839 120.400 -0.032 0.000 2.367 2 D HA 0.128 4.771 4.640 0.005 0.000 0.255 2 D C 0.063 176.308 176.300 -0.091 0.000 1.300 2 D CA 0.279 54.251 54.000 -0.046 0.000 0.959 2 D CB 1.015 41.791 40.800 -0.039 0.000 1.064 2 D HN 0.247 nan 8.370 nan 0.000 0.509 3 V N 2.028 121.900 119.914 -0.071 0.000 4.697 3 V HA -0.233 3.890 4.120 0.005 0.000 0.409 3 V C 0.809 176.804 176.094 -0.166 0.000 0.683 3 V CA 0.924 63.173 62.300 -0.085 0.000 1.630 3 V CB -2.008 29.767 31.823 -0.080 0.000 1.964 3 V HN 0.727 nan 8.190 nan 0.000 0.478 4 T N 1.038 115.568 114.554 -0.039 0.000 2.922 4 T HA 0.545 4.898 4.350 0.005 0.000 0.281 4 T C 0.747 175.599 174.700 0.252 0.000 1.005 4 T CA 0.008 62.145 62.100 0.061 0.000 0.982 4 T CB 2.019 70.933 68.868 0.076 0.000 1.158 4 T HN 0.746 nan 8.240 nan 0.000 0.566 5 W N 1.277 122.728 121.300 0.252 0.000 2.363 5 W HA -0.140 4.522 4.660 0.005 0.000 0.296 5 W C 1.687 178.295 176.519 0.148 0.000 1.212 5 W CA 2.011 59.491 57.345 0.225 0.000 1.260 5 W CB -0.001 29.560 29.460 0.167 0.000 1.131 5 W HN 1.032 nan 8.180 nan 0.000 0.530 6 E N -0.102 120.034 120.200 -0.108 0.000 2.285 6 E HA -0.182 4.171 4.350 0.005 0.000 0.194 6 E C 1.484 177.964 176.600 -0.201 0.000 0.997 6 E CA 1.383 57.655 56.400 -0.214 0.000 0.845 6 E CB -0.578 29.124 29.700 0.002 0.000 0.782 6 E HN -0.031 nan 8.360 nan 0.000 0.491 7 D N 1.285 121.611 120.400 -0.124 0.000 2.097 7 D HA -0.128 4.515 4.640 0.005 0.000 0.195 7 D C 2.045 178.258 176.300 -0.145 0.000 0.989 7 D CA 1.237 55.186 54.000 -0.085 0.000 0.827 7 D CB -0.151 40.629 40.800 -0.034 0.000 0.966 7 D HN 0.303 nan 8.370 nan 0.000 0.456 8 I N 1.191 121.625 120.570 -0.227 0.000 2.163 8 I HA -0.277 3.896 4.170 0.005 0.000 0.243 8 I C 2.500 178.359 176.117 -0.430 0.000 1.085 8 I CA 1.170 62.290 61.300 -0.299 0.000 1.347 8 I CB -0.233 37.582 38.000 -0.309 0.000 1.044 8 I HN -0.076 nan 8.210 nan 0.000 0.408 9 A N 0.788 123.167 122.820 -0.735 0.000 1.902 9 A HA -0.234 4.089 4.320 0.005 0.000 0.217 9 A C 1.940 179.400 177.584 -0.207 0.000 1.181 9 A CA 2.283 54.002 52.037 -0.530 0.000 0.623 9 A CB -0.940 17.663 19.000 -0.661 0.000 0.818 9 A HN 0.517 nan 8.150 nan 0.000 0.443 10 N N -0.707 117.892 118.700 -0.168 0.000 2.412 10 N HA -0.007 4.736 4.740 0.005 0.000 0.184 10 N C 1.144 176.633 175.510 -0.036 0.000 1.101 10 N CA 0.532 53.541 53.050 -0.067 0.000 0.881 10 N CB -0.048 38.415 38.487 -0.039 0.000 0.969 10 N HN 0.503 nan 8.380 nan 0.000 0.459 11 D N 1.999 122.370 120.400 -0.047 0.000 2.170 11 D HA -0.260 4.383 4.640 0.005 0.000 0.193 11 D C 1.447 177.771 176.300 0.039 0.000 1.004 11 D CA 1.466 55.464 54.000 -0.002 0.000 0.860 11 D CB -0.160 40.639 40.800 -0.002 0.000 0.931 11 D HN 0.365 nan 8.370 nan 0.000 0.448 12 D N -0.145 120.291 120.400 0.060 0.000 2.309 12 D HA -0.181 4.462 4.640 0.005 0.000 0.212 12 D C 1.525 177.888 176.300 0.106 0.000 0.968 12 D CA 0.877 54.944 54.000 0.111 0.000 0.882 12 D CB -0.301 40.587 40.800 0.147 0.000 0.918 12 D HN 0.289 nan 8.370 nan 0.000 0.503 13 K N -0.167 120.275 120.400 0.071 0.000 2.323 13 K HA 0.024 4.347 4.320 0.005 0.000 0.197 13 K C 0.489 177.121 176.600 0.054 0.000 1.043 13 K CA 0.660 56.991 56.287 0.073 0.000 0.997 13 K CB 0.435 32.971 32.500 0.061 0.000 0.807 13 K HN 0.212 nan 8.250 nan 0.000 0.497 14 T N 0.192 114.772 114.554 0.044 0.000 3.151 14 T HA 0.043 4.396 4.350 0.005 0.000 0.332 14 T C 1.138 175.869 174.700 0.052 0.000 1.245 14 T CA -0.442 61.682 62.100 0.041 0.000 1.019 14 T CB 0.778 69.664 68.868 0.031 0.000 1.109 14 T HN 0.162 nan 8.240 nan 0.000 0.621 15 T N 0.255 114.840 114.554 0.050 0.000 2.836 15 T HA -0.125 4.228 4.350 0.005 0.000 0.268 15 T C 1.939 176.715 174.700 0.127 0.000 1.080 15 T CA 1.311 63.450 62.100 0.065 0.000 1.128 15 T CB -0.723 68.166 68.868 0.036 0.000 0.839 15 T HN 0.692 nan 8.240 nan 0.000 0.507 16 G N 1.515 110.390 108.800 0.125 0.000 3.088 16 G HA2 0.385 4.348 3.960 0.005 0.000 0.212 16 G HA3 0.385 4.348 3.960 0.005 0.000 0.212 16 G C -0.195 174.792 174.900 0.146 0.000 1.173 16 G CA 0.149 45.355 45.100 0.177 0.000 0.779 16 G HN 0.804 nan 8.290 nan 0.000 0.540 17 D N -1.641 118.809 120.400 0.084 0.000 2.652 17 D HA 0.536 5.179 4.640 0.005 0.000 0.285 17 D C -1.119 175.168 176.300 -0.021 0.000 1.173 17 D CA -1.010 52.983 54.000 -0.013 0.000 0.981 17 D CB 1.665 42.457 40.800 -0.014 0.000 1.440 17 D HN -0.126 nan 8.370 nan 0.000 0.485 18 V N 0.734 120.603 119.914 -0.075 0.000 2.509 18 V HA 0.209 4.332 4.120 0.005 0.000 0.289 18 V C -0.285 175.807 176.094 -0.003 0.000 1.026 18 V CA -0.550 61.735 62.300 -0.024 0.000 0.872 18 V CB 1.307 33.106 31.823 -0.040 0.000 1.017 18 V HN 0.523 nan 8.190 nan 0.000 0.436 19 L N 4.161 125.403 121.223 0.033 0.000 2.693 19 L HA 0.416 4.759 4.340 0.005 0.000 0.235 19 L C 0.725 177.652 176.870 0.094 0.000 1.127 19 L CA 0.598 55.468 54.840 0.050 0.000 0.914 19 L CB -0.106 41.978 42.059 0.041 0.000 1.193 19 L HN 0.837 nan 8.230 nan 0.000 0.502 20 Q N -2.623 117.248 119.800 0.119 0.000 2.687 20 Q HA 0.212 4.555 4.340 0.005 0.000 0.295 20 Q C -1.147 174.987 176.000 0.223 0.000 0.920 20 Q CA -0.958 54.953 55.803 0.180 0.000 0.766 20 Q CB 1.013 29.859 28.738 0.180 0.000 1.467 20 Q HN -0.054 nan 8.270 nan 0.000 0.415 21 Y N 0.732 121.121 120.300 0.148 0.000 2.770 21 Y HA 0.285 4.838 4.550 0.005 0.000 0.342 21 Y C 1.186 177.194 175.900 0.180 0.000 1.221 21 Y CA 2.584 60.787 58.100 0.171 0.000 1.560 21 Y CB -0.079 38.487 38.460 0.176 0.000 1.213 21 Y HN 0.950 nan 8.280 nan 0.000 0.525 22 G N 4.562 113.316 108.800 -0.076 0.000 2.229 22 G HA2 -0.263 3.700 3.960 0.005 0.000 0.189 22 G HA3 -0.263 3.700 3.960 0.005 0.000 0.189 22 G C 0.570 175.536 174.900 0.109 0.000 1.000 22 G CA -0.169 44.943 45.100 0.020 0.000 0.663 22 G HN 0.737 nan 8.290 nan 0.000 0.493 23 M N -1.195 118.470 119.600 0.109 0.000 2.576 23 M HA -0.098 4.385 4.480 0.005 0.000 0.200 23 M C 0.794 177.180 176.300 0.144 0.000 0.487 23 M CA 1.578 56.951 55.300 0.121 0.000 0.553 23 M CB -1.471 31.203 32.600 0.123 0.000 2.042 23 M HN 2.188 nan 8.290 nan 0.000 0.758 24 G N -1.645 107.247 108.800 0.155 0.000 2.350 24 G HA2 0.261 4.224 3.960 0.005 0.000 0.305 24 G HA3 0.261 4.224 3.960 0.005 0.000 0.305 24 G C 0.111 175.148 174.900 0.230 0.000 1.479 24 G CA -0.089 45.108 45.100 0.162 0.000 0.949 24 G HN 0.327 nan 8.290 nan 0.000 0.651 25 T N -2.287 112.427 114.554 0.266 0.000 2.915 25 T HA -0.093 4.260 4.350 0.005 0.000 0.269 25 T C 1.646 176.671 174.700 0.542 0.000 1.071 25 T CA 2.156 64.504 62.100 0.412 0.000 1.132 25 T CB -0.197 68.978 68.868 0.512 0.000 0.878 25 T HN 0.522 nan 8.240 nan 0.000 0.479 26 H N 1.594 120.795 119.070 0.219 0.000 2.551 26 H HA 0.644 5.203 4.556 0.005 0.000 0.266 26 H C 1.662 177.116 175.328 0.209 0.000 0.964 26 H CA -0.575 55.599 56.048 0.209 0.000 1.180 26 H CB -0.551 29.330 29.762 0.198 0.000 1.408 26 H HN 0.552 nan 8.280 nan 0.000 0.563 27 A N 0.822 123.840 122.820 0.331 0.000 2.739 27 A HA -0.328 3.995 4.320 0.005 0.000 0.296 27 A C 1.568 179.306 177.584 0.256 0.000 1.488 27 A CA 1.106 53.297 52.037 0.256 0.000 0.746 27 A CB -2.399 16.742 19.000 0.235 0.000 1.047 27 A HN 0.586 nan 8.150 nan 0.000 0.477 28 Q N -0.226 119.753 119.800 0.298 0.000 2.378 28 Q HA 0.040 4.383 4.340 0.005 0.000 0.205 28 Q C 1.069 177.263 176.000 0.324 0.000 0.954 28 Q CA 0.820 56.822 55.803 0.332 0.000 0.901 28 Q CB 0.023 28.990 28.738 0.383 0.000 0.981 28 Q HN 0.770 nan 8.270 nan 0.000 0.483 29 R N -0.825 119.837 120.500 0.271 0.000 3.422 29 R HA -0.208 4.135 4.340 0.005 0.000 0.267 29 R C -1.034 175.442 176.300 0.294 0.000 1.074 29 R CA 0.802 57.038 56.100 0.227 0.000 0.718 29 R CB -2.484 27.918 30.300 0.170 0.000 1.157 29 R HN 0.414 nan 8.270 nan 0.000 0.440 30 W N 0.760 122.126 121.300 0.110 0.000 2.689 30 W HA 0.605 5.268 4.660 0.005 0.000 0.340 30 W C -1.142 175.424 176.519 0.079 0.000 1.060 30 W CA -0.676 56.719 57.345 0.083 0.000 1.218 30 W CB 2.141 31.643 29.460 0.070 0.000 1.410 30 W HN 0.025 nan 8.180 nan 0.000 0.528 31 S N 5.485 120.614 115.700 -0.952 0.000 2.546 31 S HA 0.430 4.903 4.470 0.005 0.000 0.272 31 S C -2.066 171.753 174.600 -1.302 0.000 1.140 31 S CA -1.295 56.361 58.200 -0.906 0.000 0.920 31 S CB 2.301 65.283 63.200 -0.363 0.000 1.083 31 S HN 0.367 nan 8.310 nan 0.000 0.476 32 P HA 0.151 nan 4.420 nan 0.000 0.245 32 P C 0.190 177.347 177.300 -0.239 0.000 1.212 32 P CA 0.032 62.904 63.100 -0.380 0.000 0.774 32 P CB -0.135 31.527 31.700 -0.063 0.000 0.999 33 L N 0.662 121.745 121.223 -0.234 0.000 2.525 33 L HA 0.008 4.351 4.340 0.005 0.000 0.278 33 L C 1.607 178.390 176.870 -0.146 0.000 1.218 33 L CA 0.823 55.571 54.840 -0.153 0.000 0.878 33 L CB 0.141 42.120 42.059 -0.133 0.000 1.127 33 L HN -0.100 nan 8.230 nan 0.000 0.492 34 K N 2.458 122.794 120.400 -0.107 0.000 2.586 34 K HA 0.021 4.344 4.320 0.005 0.000 0.198 34 K C 0.903 177.446 176.600 -0.096 0.000 1.170 34 K CA -0.024 56.208 56.287 -0.092 0.000 1.069 34 K CB 0.859 33.321 32.500 -0.063 0.000 0.944 34 K HN 0.649 nan 8.250 nan 0.000 0.572 35 Q N 0.695 120.428 119.800 -0.111 0.000 2.079 35 Q HA -0.006 4.337 4.340 0.005 0.000 0.200 35 Q C 0.182 176.088 176.000 -0.158 0.000 0.974 35 Q CA 1.019 56.744 55.803 -0.130 0.000 0.840 35 Q CB 0.457 29.114 28.738 -0.135 0.000 0.898 35 Q HN -0.074 nan 8.270 nan 0.000 0.430 36 V N 2.918 122.736 119.914 -0.160 0.000 2.408 36 V HA 0.194 4.317 4.120 0.005 0.000 0.267 36 V C -0.459 175.557 176.094 -0.130 0.000 1.047 36 V CA -0.284 61.913 62.300 -0.172 0.000 0.937 36 V CB 0.626 32.344 31.823 -0.175 0.000 0.999 36 V HN 0.546 nan 8.190 nan 0.000 0.472 37 N N 3.736 122.350 118.700 -0.143 0.000 3.157 37 N HA 0.637 5.380 4.740 0.005 0.000 0.291 37 N C 0.660 176.091 175.510 -0.131 0.000 1.515 37 N CA -0.276 52.703 53.050 -0.119 0.000 0.807 37 N CB 1.331 39.763 38.487 -0.091 0.000 1.672 37 N HN 0.353 nan 8.380 nan 0.000 0.592 38 A N -1.057 121.697 122.820 -0.110 0.000 2.125 38 A HA -0.107 4.216 4.320 0.005 0.000 0.219 38 A C 0.610 178.163 177.584 -0.051 0.000 1.156 38 A CA 1.419 53.396 52.037 -0.101 0.000 0.671 38 A CB -0.730 18.212 19.000 -0.096 0.000 0.794 38 A HN 0.689 nan 8.150 nan 0.000 0.459 39 D N -0.609 119.772 120.400 -0.031 0.000 2.389 39 D HA -0.049 4.594 4.640 0.005 0.000 0.206 39 D C 0.670 177.025 176.300 0.092 0.000 1.055 39 D CA 0.784 54.806 54.000 0.037 0.000 0.856 39 D CB -0.120 40.693 40.800 0.020 0.000 0.957 39 D HN 0.698 nan 8.370 nan 0.000 0.509 40 N N -0.002 118.657 118.700 -0.069 0.000 2.171 40 N HA -0.046 4.697 4.740 0.005 0.000 0.212 40 N C 1.383 176.617 175.510 -0.461 0.000 1.184 40 N CA -0.167 52.718 53.050 -0.275 0.000 0.888 40 N CB -0.142 38.170 38.487 -0.291 0.000 1.038 40 N HN -0.123 nan 8.380 nan 0.000 0.517 41 V N 1.251 120.992 119.914 -0.288 0.000 2.370 41 V HA -0.276 3.847 4.120 0.005 0.000 0.252 41 V C 1.980 177.834 176.094 -0.401 0.000 1.068 41 V CA 2.222 64.296 62.300 -0.377 0.000 1.061 41 V CB -0.866 30.796 31.823 -0.268 0.000 0.656 41 V HN 0.409 nan 8.190 nan 0.000 0.455 42 F N 1.263 121.131 119.950 -0.136 0.000 2.192 42 F HA -0.162 4.368 4.527 0.005 0.000 0.301 42 F C 1.975 177.796 175.800 0.035 0.000 1.079 42 F CA 1.792 59.807 58.000 0.026 0.000 1.303 42 F CB -0.920 38.086 39.000 0.011 0.000 1.024 42 F HN 0.118 nan 8.300 nan 0.000 0.494 43 K N 0.800 120.748 120.400 -0.754 0.000 2.486 43 K HA 0.079 4.402 4.320 0.005 0.000 0.194 43 K C 0.496 176.882 176.600 -0.356 0.000 1.033 43 K CA -0.180 55.797 56.287 -0.516 0.000 1.004 43 K CB -0.311 31.727 32.500 -0.770 0.000 0.798 43 K HN 0.254 nan 8.250 nan 0.000 0.495 44 L N 1.588 122.501 121.223 -0.517 0.000 2.543 44 L HA -0.051 4.292 4.340 0.005 0.000 0.285 44 L C 0.145 176.975 176.870 -0.068 0.000 1.236 44 L CA 1.348 55.876 54.840 -0.521 0.000 0.871 44 L CB 0.604 41.947 42.059 -1.194 0.000 1.121 44 L HN -0.089 nan 8.230 nan 0.000 0.501 45 T N 5.055 119.606 114.554 -0.004 0.000 2.923 45 T HA 0.528 4.881 4.350 0.005 0.000 0.311 45 T C -2.805 171.919 174.700 0.040 0.000 1.183 45 T CA -1.353 60.822 62.100 0.124 0.000 1.020 45 T CB 1.743 70.642 68.868 0.052 0.000 1.165 45 T HN 0.311 nan 8.240 nan 0.000 0.482 46 P HA 0.276 nan 4.420 nan 0.000 0.266 46 P C -0.345 176.756 177.300 -0.331 0.000 1.195 46 P CA 0.006 62.745 63.100 -0.603 0.000 0.768 46 P CB 0.616 31.974 31.700 -0.569 0.000 0.838 47 A N 3.797 126.380 122.820 -0.395 0.000 2.085 47 A HA 0.291 4.614 4.320 0.005 0.000 0.208 47 A C 0.001 177.567 177.584 -0.029 0.000 1.191 47 A CA 0.451 52.377 52.037 -0.185 0.000 0.799 47 A CB -0.050 18.846 19.000 -0.173 0.000 0.877 47 A HN 0.729 nan 8.150 nan 0.000 0.473 48 W N -3.331 117.831 121.300 -0.229 0.000 3.138 48 W HA 0.559 5.222 4.660 0.005 0.000 0.332 48 W C -1.635 174.645 176.519 -0.399 0.000 1.090 48 W CA -0.008 57.190 57.345 -0.244 0.000 1.091 48 W CB 0.025 29.413 29.460 -0.119 0.000 1.445 48 W HN 0.199 nan 8.180 nan 0.000 0.559 49 S N 1.003 116.689 115.700 -0.022 0.000 2.548 49 S HA 0.644 5.117 4.470 0.005 0.000 0.276 49 S C -2.247 172.371 174.600 0.030 0.000 1.129 49 S CA -0.359 57.589 58.200 -0.422 0.000 0.931 49 S CB 1.822 64.198 63.200 -1.373 0.000 1.068 49 S HN 0.491 nan 8.310 nan 0.000 0.480 50 Y N 3.205 123.492 120.300 -0.022 0.000 2.341 50 Y HA 0.613 5.166 4.550 0.005 0.000 0.338 50 Y C -0.049 175.696 175.900 -0.259 0.000 0.965 50 Y CA -0.456 57.617 58.100 -0.045 0.000 1.108 50 Y CB 1.650 40.203 38.460 0.154 0.000 1.180 50 Y HN 0.640 nan 8.280 nan 0.000 0.458 51 S N 4.946 120.005 115.700 -1.067 0.000 2.541 51 S HA 0.338 4.811 4.470 0.005 0.000 0.283 51 S C 0.267 174.389 174.600 -0.797 0.000 1.196 51 S CA -0.529 57.215 58.200 -0.759 0.000 1.062 51 S CB 0.378 63.314 63.200 -0.439 0.000 1.009 51 S HN 0.576 nan 8.310 nan 0.000 0.502 52 F N 3.431 123.183 119.950 -0.331 0.000 2.456 52 F HA 0.256 4.786 4.527 0.005 0.000 0.298 52 F C 2.149 177.927 175.800 -0.038 0.000 1.104 52 F CA 0.169 57.990 58.000 -0.298 0.000 1.435 52 F CB -1.416 37.527 39.000 -0.094 0.000 1.078 52 F HN 0.991 nan 8.300 nan 0.000 0.546 53 G N 0.628 109.490 108.800 0.103 0.000 2.582 53 G HA2 -0.364 3.598 3.960 0.005 0.000 0.300 53 G HA3 -0.364 3.598 3.960 0.005 0.000 0.300 53 G C 0.403 175.403 174.900 0.168 0.000 1.300 53 G CA 0.421 45.581 45.100 0.102 0.000 0.959 53 G HN 0.331 nan 8.290 nan 0.000 0.548 54 D N -0.594 119.878 120.400 0.119 0.000 3.006 54 D HA -0.167 4.476 4.640 0.005 0.000 0.205 54 D C 0.833 177.158 176.300 0.042 0.000 1.075 54 D CA 1.914 55.966 54.000 0.086 0.000 1.000 54 D CB -1.232 39.632 40.800 0.106 0.000 1.097 54 D HN 1.211 nan 8.370 nan 0.000 0.426 55 E N -1.004 119.229 120.200 0.056 0.000 2.637 55 E HA -0.259 4.094 4.350 0.005 0.000 0.265 55 E C -0.398 176.220 176.600 0.029 0.000 1.073 55 E CA 1.096 57.519 56.400 0.039 0.000 0.778 55 E CB -0.668 29.040 29.700 0.015 0.000 1.362 55 E HN 0.286 nan 8.360 nan 0.000 0.413 56 K N 0.561 121.010 120.400 0.082 0.000 2.572 56 K HA 0.299 4.622 4.320 0.005 0.000 0.244 56 K C 0.102 176.908 176.600 0.342 0.000 0.965 56 K CA -0.203 56.149 56.287 0.108 0.000 0.943 56 K CB 1.148 33.597 32.500 -0.085 0.000 1.154 56 K HN 0.081 nan 8.250 nan 0.000 0.447 57 Q N 1.461 121.490 119.800 0.381 0.000 3.079 57 Q HA 0.489 4.832 4.340 0.005 0.000 0.210 57 Q C -0.540 175.649 176.000 0.314 0.000 1.169 57 Q CA -0.968 55.033 55.803 0.330 0.000 0.315 57 Q CB 0.482 29.363 28.738 0.238 0.000 5.815 57 Q HN 0.343 nan 8.270 nan 0.000 0.311 58 R N -0.828 119.809 120.500 0.229 0.000 3.967 58 R HA -0.117 4.226 4.340 0.005 0.000 0.450 58 R C -0.063 176.321 176.300 0.139 0.000 0.241 58 R CA 0.292 56.477 56.100 0.142 0.000 1.421 58 R CB -1.328 29.004 30.300 0.054 0.000 1.115 58 R HN 0.745 nan 8.270 nan 0.000 0.508 59 G N 1.118 109.967 108.800 0.081 0.000 2.305 59 G HA2 0.143 4.106 3.960 0.005 0.000 0.243 59 G HA3 0.143 4.106 3.960 0.005 0.000 0.243 59 G C -0.120 174.887 174.900 0.180 0.000 1.288 59 G CA -0.211 44.956 45.100 0.111 0.000 0.901 59 G HN 0.240 nan 8.290 nan 0.000 0.516 60 Q N 1.798 121.754 119.800 0.260 0.000 2.626 60 Q HA 0.158 4.501 4.340 0.005 0.000 0.239 60 Q C 0.649 176.863 176.000 0.356 0.000 1.101 60 Q CA -0.156 55.841 55.803 0.324 0.000 0.918 60 Q CB 1.133 30.114 28.738 0.406 0.000 1.151 60 Q HN 0.815 nan 8.270 nan 0.000 0.531 61 E N -0.015 120.364 120.200 0.298 0.000 2.489 61 E HA 0.015 4.368 4.350 0.005 0.000 0.193 61 E C 0.346 177.168 176.600 0.370 0.000 1.057 61 E CA -0.084 56.534 56.400 0.363 0.000 0.866 61 E CB 0.598 30.374 29.700 0.126 0.000 0.916 61 E HN 0.201 nan 8.360 nan 0.000 0.500 62 S N 1.607 117.500 115.700 0.320 0.000 2.533 62 S HA -0.051 4.422 4.470 0.005 0.000 0.282 62 S C -0.076 174.735 174.600 0.353 0.000 1.304 62 S CA -0.415 57.965 58.200 0.300 0.000 1.063 62 S CB 0.742 64.068 63.200 0.209 0.000 0.881 62 S HN 0.149 nan 8.310 nan 0.000 0.493 63 Q N 3.705 123.724 119.800 0.365 0.000 2.278 63 Q HA 0.537 4.880 4.340 0.005 0.000 0.257 63 Q C -0.292 175.846 176.000 0.230 0.000 0.928 63 Q CA -0.716 55.278 55.803 0.318 0.000 0.932 63 Q CB 1.354 30.253 28.738 0.269 0.000 1.221 63 Q HN 0.857 nan 8.270 nan 0.000 0.434 64 A N 4.193 127.128 122.820 0.191 0.000 2.332 64 A HA 0.445 4.768 4.320 0.005 0.000 0.258 64 A C -0.584 177.016 177.584 0.027 0.000 1.087 64 A CA -0.412 51.646 52.037 0.035 0.000 0.802 64 A CB 0.444 19.430 19.000 -0.024 0.000 1.042 64 A HN 0.752 nan 8.150 nan 0.000 0.489 65 I N 1.644 122.202 120.570 -0.020 0.000 2.411 65 I HA 0.350 4.523 4.170 0.005 0.000 0.284 65 I C -0.691 175.390 176.117 -0.060 0.000 1.012 65 I CA -0.009 61.291 61.300 0.000 0.000 1.119 65 I CB 1.825 39.868 38.000 0.072 0.000 1.261 65 I HN 0.338 nan 8.210 nan 0.000 0.448 66 V N 5.179 124.958 119.914 -0.225 0.000 2.398 66 V HA 0.676 4.798 4.120 0.005 0.000 0.286 66 V C -0.004 175.984 176.094 -0.177 0.000 1.026 66 V CA -0.559 61.525 62.300 -0.359 0.000 0.868 66 V CB 1.355 32.618 31.823 -0.933 0.000 0.982 66 V HN 0.686 nan 8.190 nan 0.000 0.443 67 S N 2.999 118.668 115.700 -0.050 0.000 2.677 67 S HA 0.394 4.867 4.470 0.005 0.000 0.283 67 S C -0.349 174.259 174.600 0.013 0.000 1.159 67 S CA -0.477 57.731 58.200 0.013 0.000 1.001 67 S CB 0.774 64.023 63.200 0.083 0.000 1.032 67 S HN 0.916 nan 8.310 nan 0.000 0.487 68 D N 3.420 123.820 120.400 0.001 0.000 2.735 68 D HA -0.169 4.474 4.640 0.005 0.000 0.235 68 D C 0.969 177.263 176.300 -0.010 0.000 1.175 68 D CA 1.792 55.798 54.000 0.010 0.000 0.683 68 D CB -1.170 39.643 40.800 0.022 0.000 1.008 68 D HN 1.461 nan 8.370 nan 0.000 0.416 69 G N -0.867 107.921 108.800 -0.019 0.000 2.203 69 G HA2 -0.304 3.659 3.960 0.005 0.000 0.263 69 G HA3 -0.304 3.659 3.960 0.005 0.000 0.263 69 G C 0.336 175.173 174.900 -0.105 0.000 1.012 69 G CA 0.433 45.518 45.100 -0.025 0.000 0.749 69 G HN 0.579 nan 8.290 nan 0.000 0.512 70 V N 1.249 121.048 119.914 -0.192 0.000 2.378 70 V HA 0.482 4.605 4.120 0.005 0.000 0.288 70 V C 0.719 176.482 176.094 -0.552 0.000 1.016 70 V CA -0.918 61.144 62.300 -0.397 0.000 0.840 70 V CB 1.567 33.077 31.823 -0.522 0.000 0.994 70 V HN 0.320 nan 8.190 nan 0.000 0.431 71 I N 5.139 125.424 120.570 -0.474 0.000 2.496 71 I HA 0.236 4.409 4.170 0.005 0.000 0.285 71 I C -0.705 175.015 176.117 -0.661 0.000 1.080 71 I CA 0.040 61.065 61.300 -0.459 0.000 1.404 71 I CB 0.461 38.301 38.000 -0.267 0.000 1.403 71 I HN 0.486 nan 8.210 nan 0.000 0.539 72 Y N 5.410 125.524 120.300 -0.309 0.000 2.331 72 Y HA 0.561 5.114 4.550 0.005 0.000 0.338 72 Y C -0.154 175.566 175.900 -0.300 0.000 0.976 72 Y CA -0.699 57.212 58.100 -0.315 0.000 1.137 72 Y CB 1.440 39.764 38.460 -0.227 0.000 1.172 72 Y HN 0.167 nan 8.280 nan 0.000 0.478 73 V N 1.211 121.009 119.914 -0.194 0.000 2.925 73 V HA 0.637 4.760 4.120 0.005 0.000 0.311 73 V C -0.301 175.698 176.094 -0.158 0.000 1.104 73 V CA -1.183 61.006 62.300 -0.185 0.000 0.954 73 V CB 1.955 33.623 31.823 -0.259 0.000 1.022 73 V HN 0.743 nan 8.190 nan 0.000 0.427 74 T N 0.358 114.835 114.554 -0.129 0.000 2.895 74 T HA 0.922 5.275 4.350 0.005 0.000 0.283 74 T C -0.196 174.413 174.700 -0.152 0.000 1.014 74 T CA -0.173 61.819 62.100 -0.180 0.000 1.037 74 T CB 1.937 70.728 68.868 -0.128 0.000 1.006 74 T HN 1.436 nan 8.240 nan 0.000 0.468 75 A N 1.825 124.546 122.820 -0.166 0.000 2.437 75 A HA 0.867 5.190 4.320 0.005 0.000 0.292 75 A C 0.477 178.093 177.584 0.053 0.000 1.173 75 A CA -0.660 51.298 52.037 -0.132 0.000 0.785 75 A CB 0.975 19.794 19.000 -0.302 0.000 1.351 75 A HN 1.470 nan 8.150 nan 0.000 0.431 76 S N -0.883 114.900 115.700 0.138 0.000 2.563 76 S HA 0.241 4.714 4.470 0.005 0.000 0.269 76 S C -0.061 174.656 174.600 0.195 0.000 1.364 76 S CA 1.061 59.318 58.200 0.094 0.000 1.010 76 S CB -0.568 62.676 63.200 0.073 0.000 0.877 76 S HN 1.392 nan 8.310 nan 0.000 0.549 77 Y N -0.394 119.952 120.300 0.077 0.000 3.491 77 Y HA -0.239 4.314 4.550 0.005 0.000 0.215 77 Y C 0.853 176.781 175.900 0.045 0.000 1.219 77 Y CA 0.735 58.868 58.100 0.055 0.000 1.485 77 Y CB -2.844 35.648 38.460 0.053 0.000 1.450 77 Y HN 0.960 nan 8.280 nan 0.000 0.603 78 S N -0.846 114.953 115.700 0.165 0.000 3.527 78 S HA -0.235 4.238 4.470 0.005 0.000 0.409 78 S C 0.142 174.851 174.600 0.181 0.000 0.900 78 S CA 1.064 59.394 58.200 0.217 0.000 1.320 78 S CB -0.696 62.567 63.200 0.105 0.000 0.915 78 S HN 0.593 nan 8.310 nan 0.000 0.575 79 R N 0.168 120.689 120.500 0.034 0.000 2.854 79 R HA 0.850 5.193 4.340 0.005 0.000 0.271 79 R C -0.565 175.486 176.300 -0.414 0.000 0.996 79 R CA -0.875 55.098 56.100 -0.211 0.000 0.961 79 R CB 1.543 31.652 30.300 -0.319 0.000 1.182 79 R HN 0.361 nan 8.270 nan 0.000 0.479 80 L N 2.384 123.307 121.223 -0.500 0.000 2.439 80 L HA 0.531 4.874 4.340 0.005 0.000 0.270 80 L C -1.667 174.913 176.870 -0.483 0.000 0.972 80 L CA -0.559 53.991 54.840 -0.484 0.000 0.836 80 L CB 1.062 42.844 42.059 -0.461 0.000 1.255 80 L HN 0.504 nan 8.230 nan 0.000 0.404 81 F N 3.624 123.375 119.950 -0.332 0.000 2.443 81 F HA 0.707 5.237 4.527 0.005 0.000 0.335 81 F C 0.497 175.923 175.800 -0.623 0.000 1.104 81 F CA -0.594 57.171 58.000 -0.392 0.000 1.013 81 F CB 1.970 40.816 39.000 -0.255 0.000 1.136 81 F HN 0.457 nan 8.300 nan 0.000 0.470 82 A N 4.539 126.903 122.820 -0.760 0.000 2.267 82 A HA 0.793 5.116 4.320 0.005 0.000 0.315 82 A C -1.401 175.740 177.584 -0.738 0.000 1.297 82 A CA -0.489 50.920 52.037 -1.046 0.000 0.865 82 A CB 0.330 18.148 19.000 -1.969 0.000 1.165 82 A HN 0.560 nan 8.150 nan 0.000 0.513 83 L N 1.465 122.323 121.223 -0.608 0.000 2.354 83 L HA 0.448 4.791 4.340 0.005 0.000 0.269 83 L C -0.139 176.512 176.870 -0.366 0.000 1.005 83 L CA -0.587 53.975 54.840 -0.464 0.000 0.819 83 L CB 1.812 43.659 42.059 -0.354 0.000 1.311 83 L HN 0.810 nan 8.230 nan 0.000 0.423 84 D N 1.011 121.209 120.400 -0.336 0.000 2.371 84 D HA 0.347 4.990 4.640 0.005 0.000 0.256 84 D C 1.066 177.285 176.300 -0.135 0.000 1.193 84 D CA 0.413 54.268 54.000 -0.243 0.000 0.881 84 D CB 1.374 42.028 40.800 -0.244 0.000 1.143 84 D HN 0.666 nan 8.370 nan 0.000 0.473 85 A N 4.481 127.299 122.820 -0.004 0.000 1.917 85 A HA -0.237 4.086 4.320 0.005 0.000 0.219 85 A C 1.962 179.722 177.584 0.293 0.000 1.182 85 A CA 1.581 53.754 52.037 0.226 0.000 0.633 85 A CB -0.303 18.811 19.000 0.190 0.000 0.819 85 A HN 0.630 nan 8.150 nan 0.000 0.448 86 K N -0.913 119.553 120.400 0.110 0.000 2.067 86 K HA 0.023 4.346 4.320 0.005 0.000 0.203 86 K C 1.534 178.179 176.600 0.075 0.000 1.048 86 K CA 1.240 57.625 56.287 0.164 0.000 0.954 86 K CB -0.105 32.444 32.500 0.082 0.000 0.737 86 K HN 0.698 nan 8.250 nan 0.000 0.444 87 T N -3.551 110.871 114.554 -0.221 0.000 2.891 87 T HA 0.352 4.705 4.350 0.005 0.000 0.294 87 T C 0.998 174.986 174.700 -1.188 0.000 1.065 87 T CA -0.465 61.363 62.100 -0.453 0.000 0.936 87 T CB 1.359 70.064 68.868 -0.272 0.000 1.415 87 T HN 0.099 nan 8.240 nan 0.000 0.572 88 G N -0.201 107.790 108.800 -1.348 0.000 3.936 88 G HA2 0.255 4.218 3.960 0.005 0.000 0.296 88 G HA3 0.255 4.218 3.960 0.005 0.000 0.296 88 G C 0.155 174.577 174.900 -0.797 0.000 1.121 88 G CA -0.563 43.404 45.100 -1.889 0.000 0.899 88 G HN 0.620 nan 8.290 nan 0.000 0.542 89 K N 0.768 120.845 120.400 -0.538 0.000 2.485 89 K HA 0.075 4.398 4.320 0.005 0.000 0.277 89 K C 0.662 177.058 176.600 -0.341 0.000 0.990 89 K CA -0.132 55.964 56.287 -0.320 0.000 0.994 89 K CB 0.721 33.085 32.500 -0.225 0.000 0.906 89 K HN 0.384 nan 8.250 nan 0.000 0.488 90 R N 3.616 123.970 120.500 -0.244 0.000 2.308 90 R HA 0.113 4.456 4.340 0.005 0.000 0.305 90 R C 0.439 176.644 176.300 -0.157 0.000 1.053 90 R CA -0.064 55.881 56.100 -0.258 0.000 0.957 90 R CB 0.493 30.721 30.300 -0.120 0.000 1.022 90 R HN 0.615 nan 8.270 nan 0.000 0.461 91 L N 3.187 124.278 121.223 -0.220 0.000 2.200 91 L HA 0.377 4.720 4.340 0.005 0.000 0.200 91 L C 0.336 177.259 176.870 0.088 0.000 1.072 91 L CA 0.195 54.971 54.840 -0.106 0.000 0.787 91 L CB -0.106 41.840 42.059 -0.189 0.000 0.957 91 L HN 0.692 nan 8.230 nan 0.000 0.459 92 W N -1.247 120.027 121.300 -0.043 0.000 2.989 92 W HA 0.550 5.213 4.660 0.005 0.000 0.344 92 W C -1.160 175.349 176.519 -0.016 0.000 1.233 92 W CA -0.611 56.723 57.345 -0.018 0.000 1.187 92 W CB 0.839 30.285 29.460 -0.024 0.000 1.443 92 W HN -0.167 nan 8.180 nan 0.000 0.573 93 T N -0.782 114.013 114.554 0.402 0.000 2.868 93 T HA 0.581 4.934 4.350 0.005 0.000 0.306 93 T C -2.175 172.696 174.700 0.285 0.000 1.224 93 T CA -0.436 61.758 62.100 0.157 0.000 1.012 93 T CB 2.982 71.716 68.868 -0.223 0.000 1.221 93 T HN 0.717 nan 8.240 nan 0.000 0.499 94 Y N 1.979 122.288 120.300 0.015 0.000 2.409 94 Y HA 0.680 5.232 4.550 0.005 0.000 0.343 94 Y C -1.337 174.527 175.900 -0.060 0.000 0.973 94 Y CA -1.315 56.793 58.100 0.014 0.000 1.064 94 Y CB 1.792 40.308 38.460 0.093 0.000 1.207 94 Y HN 0.757 nan 8.280 nan 0.000 0.452 95 N N 4.457 122.708 118.700 -0.749 0.000 2.417 95 N HA 0.127 4.870 4.740 0.005 0.000 0.274 95 N C -1.295 173.736 175.510 -0.798 0.000 0.987 95 N CA -0.539 52.149 53.050 -0.604 0.000 0.912 95 N CB 0.908 39.217 38.487 -0.297 0.000 1.177 95 N HN 0.733 nan 8.380 nan 0.000 0.490 96 H N 2.174 120.884 119.070 -0.600 0.000 2.646 96 H HA 0.156 4.715 4.556 0.005 0.000 0.325 96 H C -0.052 175.173 175.328 -0.171 0.000 1.075 96 H CA -0.136 55.703 56.048 -0.349 0.000 1.421 96 H CB 0.996 30.695 29.762 -0.105 0.000 1.461 96 H HN 0.222 nan 8.280 nan 0.000 0.525 97 R N 5.198 125.510 120.500 -0.314 0.000 2.401 97 R HA 0.122 4.465 4.340 0.005 0.000 0.299 97 R C -0.813 175.478 176.300 -0.015 0.000 1.064 97 R CA -0.262 55.756 56.100 -0.138 0.000 1.000 97 R CB -0.460 29.757 30.300 -0.138 0.000 0.973 97 R HN 0.622 nan 8.270 nan 0.000 0.438 98 L N 7.997 129.241 121.223 0.034 0.000 2.265 98 L HA 0.364 4.707 4.340 0.005 0.000 0.289 98 L C -1.589 175.279 176.870 -0.004 0.000 1.033 98 L CA -2.012 52.855 54.840 0.045 0.000 0.814 98 L CB 1.691 43.796 42.059 0.077 0.000 1.203 98 L HN 0.469 nan 8.230 nan 0.000 0.423 99 P HA -0.034 nan 4.420 nan 0.000 0.272 99 P C -0.283 177.028 177.300 0.018 0.000 1.243 99 P CA -0.133 62.956 63.100 -0.018 0.000 0.803 99 P CB 0.853 32.533 31.700 -0.033 0.000 0.974 100 D N -0.648 119.778 120.400 0.044 0.000 2.350 100 D HA -0.048 4.595 4.640 0.005 0.000 0.213 100 D C 0.281 176.617 176.300 0.060 0.000 1.031 100 D CA 0.749 54.777 54.000 0.047 0.000 0.861 100 D CB 0.020 40.841 40.800 0.035 0.000 0.926 100 D HN 0.510 nan 8.370 nan 0.000 0.520 101 D N 0.397 120.853 120.400 0.094 0.000 2.772 101 D HA 0.019 4.662 4.640 0.005 0.000 0.272 101 D C 0.533 176.925 176.300 0.153 0.000 1.314 101 D CA -0.458 53.599 54.000 0.094 0.000 0.835 101 D CB 0.368 41.207 40.800 0.066 0.000 1.080 101 D HN -0.056 nan 8.370 nan 0.000 0.482 102 I N 1.933 122.573 120.570 0.118 0.000 2.754 102 I HA 0.102 4.275 4.170 0.005 0.000 0.285 102 I C 1.101 177.213 176.117 -0.007 0.000 1.166 102 I CA 0.138 61.477 61.300 0.065 0.000 1.417 102 I CB 0.619 38.629 38.000 0.016 0.000 1.382 102 I HN 0.208 nan 8.210 nan 0.000 0.588 103 R N 5.434 125.881 120.500 -0.088 0.000 2.684 103 R HA 0.332 4.675 4.340 0.005 0.000 0.252 103 R C -2.990 173.204 176.300 -0.177 0.000 1.628 103 R CA -1.286 54.711 56.100 -0.172 0.000 1.622 103 R CB 0.091 30.136 30.300 -0.424 0.000 1.418 103 R HN 0.274 nan 8.270 nan 0.000 0.697 104 P HA 0.023 nan 4.420 nan 0.000 0.268 104 P C 1.311 178.711 177.300 0.166 0.000 1.204 104 P CA -0.201 62.921 63.100 0.037 0.000 0.768 104 P CB 1.136 32.845 31.700 0.015 0.000 0.842 105 C N 1.350 120.804 119.300 0.257 0.000 2.457 105 C HA 0.046 4.509 4.460 0.005 0.000 0.278 105 C C 1.468 176.732 174.990 0.457 0.000 1.309 105 C CA 0.497 59.772 59.018 0.428 0.000 1.735 105 C CB -1.457 26.501 27.740 0.363 0.000 1.992 105 C HN 0.567 nan 8.230 nan 0.000 0.493 106 C N 1.555 121.022 119.300 0.277 0.000 2.994 106 C HA 0.552 5.015 4.460 0.005 0.000 0.250 106 C C -0.596 174.506 174.990 0.188 0.000 1.814 106 C CA -0.189 59.016 59.018 0.311 0.000 1.730 106 C CB -2.231 25.601 27.740 0.153 0.000 3.258 106 C HN 0.813 nan 8.230 nan 0.000 0.472 107 D N -0.352 120.127 120.400 0.130 0.000 10.578 107 D HA -0.151 4.492 4.640 0.005 0.000 0.322 107 D C 0.074 176.364 176.300 -0.017 0.000 3.165 107 D CA 0.602 54.632 54.000 0.050 0.000 2.763 107 D CB 0.032 40.863 40.800 0.052 0.000 1.264 107 D HN 0.454 nan 8.370 nan 0.000 0.958 108 V N 0.374 120.221 119.914 -0.110 0.000 2.670 108 V HA 0.375 4.498 4.120 0.005 0.000 0.344 108 V C 1.063 177.074 176.094 -0.138 0.000 1.648 108 V CA 0.317 62.502 62.300 -0.191 0.000 1.673 108 V CB -1.116 30.429 31.823 -0.464 0.000 1.382 108 V HN 0.618 nan 8.190 nan 0.000 0.503 109 V N -0.577 119.305 119.914 -0.053 0.000 2.997 109 V HA 0.643 4.766 4.120 0.005 0.000 0.311 109 V C -0.025 176.064 176.094 -0.008 0.000 1.066 109 V CA -0.729 61.562 62.300 -0.015 0.000 1.039 109 V CB 1.774 33.590 31.823 -0.010 0.000 1.081 109 V HN 0.649 nan 8.190 nan 0.000 0.467 110 N N 1.156 119.868 118.700 0.020 0.000 2.324 110 N HA 0.444 5.187 4.740 0.005 0.000 0.285 110 N C -0.165 175.376 175.510 0.052 0.000 1.076 110 N CA -0.639 52.446 53.050 0.059 0.000 0.864 110 N CB 2.728 41.296 38.487 0.134 0.000 1.632 110 N HN 0.759 nan 8.380 nan 0.000 0.478 111 R N 1.166 121.689 120.500 0.038 0.000 2.365 111 R HA 0.324 4.667 4.340 0.005 0.000 0.223 111 R C 0.504 176.925 176.300 0.201 0.000 0.899 111 R CA 0.048 56.185 56.100 0.063 0.000 1.059 111 R CB 0.721 30.953 30.300 -0.114 0.000 1.086 111 R HN 0.708 nan 8.270 nan 0.000 0.522 112 G N -0.401 108.498 108.800 0.165 0.000 2.356 112 G HA2 0.372 4.335 3.960 0.005 0.000 0.300 112 G HA3 0.372 4.335 3.960 0.005 0.000 0.300 112 G C -1.851 173.160 174.900 0.185 0.000 1.331 112 G CA -0.375 44.846 45.100 0.200 0.000 0.905 112 G HN 0.159 nan 8.290 nan 0.000 0.587 113 A N -1.038 121.885 122.820 0.171 0.000 2.347 113 A HA 1.139 5.462 4.320 0.005 0.000 0.301 113 A C 0.199 177.893 177.584 0.183 0.000 1.163 113 A CA 0.314 52.458 52.037 0.179 0.000 0.860 113 A CB 1.435 20.480 19.000 0.075 0.000 1.367 113 A HN 2.602 nan 8.150 nan 0.000 0.461 114 A N -0.635 122.313 122.820 0.214 0.000 2.498 114 A HA 0.731 5.054 4.320 0.005 0.000 0.298 114 A C -1.340 176.379 177.584 0.225 0.000 1.075 114 A CA -0.350 51.826 52.037 0.232 0.000 0.714 114 A CB 1.142 20.297 19.000 0.258 0.000 1.299 114 A HN 1.484 nan 8.150 nan 0.000 0.407 115 I N 0.623 121.292 120.570 0.165 0.000 2.433 115 I HA 0.722 4.895 4.170 0.005 0.000 0.292 115 I C -1.731 174.553 176.117 0.278 0.000 1.001 115 I CA -0.642 60.703 61.300 0.076 0.000 1.119 115 I CB 1.521 39.477 38.000 -0.072 0.000 1.289 115 I HN 0.585 nan 8.210 nan 0.000 0.438 116 Y N 7.271 127.682 120.300 0.186 0.000 2.358 116 Y HA 0.596 5.149 4.550 0.005 0.000 0.324 116 Y C 0.333 176.323 175.900 0.149 0.000 1.123 116 Y CA 0.137 58.370 58.100 0.222 0.000 1.067 116 Y CB 1.366 40.024 38.460 0.330 0.000 1.230 116 Y HN 1.011 nan 8.280 nan 0.000 0.429 117 G N 4.809 113.253 108.800 -0.594 0.000 2.565 117 G HA2 -0.348 3.615 3.960 0.005 0.000 0.295 117 G HA3 -0.348 3.615 3.960 0.005 0.000 0.295 117 G C 0.168 174.963 174.900 -0.176 0.000 1.165 117 G CA 0.769 45.624 45.100 -0.409 0.000 0.977 117 G HN 1.086 nan 8.290 nan 0.000 0.546 118 D N 1.006 121.335 120.400 -0.119 0.000 2.501 118 D HA 0.345 4.988 4.640 0.005 0.000 0.226 118 D C 0.526 176.733 176.300 -0.154 0.000 1.198 118 D CA 0.202 54.140 54.000 -0.104 0.000 0.830 118 D CB 0.245 41.001 40.800 -0.074 0.000 1.014 118 D HN 0.597 nan 8.370 nan 0.000 0.496 119 K N -0.283 119.988 120.400 -0.215 0.000 2.328 119 K HA 0.614 4.937 4.320 0.005 0.000 0.246 119 K C -1.309 174.899 176.600 -0.654 0.000 0.955 119 K CA -0.991 55.029 56.287 -0.444 0.000 0.817 119 K CB 3.321 35.519 32.500 -0.503 0.000 1.208 119 K HN -0.161 nan 8.250 nan 0.000 0.432 120 V N 3.039 122.503 119.914 -0.750 0.000 2.715 120 V HA 0.581 4.704 4.120 0.005 0.000 0.310 120 V C -1.443 174.217 176.094 -0.723 0.000 1.054 120 V CA -0.572 61.360 62.300 -0.613 0.000 0.928 120 V CB 1.129 32.712 31.823 -0.400 0.000 1.007 120 V HN 0.536 nan 8.190 nan 0.000 0.437 121 F N 5.620 125.555 119.950 -0.025 0.000 2.565 121 F HA 0.841 5.371 4.527 0.005 0.000 0.313 121 F C -0.440 175.470 175.800 0.183 0.000 1.091 121 F CA -0.821 57.181 58.000 0.003 0.000 0.915 121 F CB 2.025 41.020 39.000 -0.009 0.000 1.208 121 F HN 0.499 nan 8.300 nan 0.000 0.453 122 F N -0.369 119.616 119.950 0.059 0.000 2.770 122 F HA 0.831 5.361 4.527 0.005 0.000 0.313 122 F C -0.849 174.932 175.800 -0.031 0.000 1.154 122 F CA -1.813 56.202 58.000 0.026 0.000 0.923 122 F CB 0.751 39.766 39.000 0.026 0.000 1.301 122 F HN 0.653 nan 8.300 nan 0.000 0.449 123 G N 0.306 108.924 108.800 -0.304 0.000 2.412 123 G HA2 0.605 4.568 3.960 0.005 0.000 0.318 123 G HA3 0.605 4.568 3.960 0.005 0.000 0.318 123 G C -1.007 173.558 174.900 -0.559 0.000 1.146 123 G CA -0.254 44.599 45.100 -0.410 0.000 0.882 123 G HN 1.150 nan 8.290 nan 0.000 0.501 124 T N -0.773 113.471 114.554 -0.518 0.000 2.924 124 T HA 0.400 4.753 4.350 0.005 0.000 0.291 124 T C 0.976 175.481 174.700 -0.325 0.000 1.045 124 T CA -0.886 60.893 62.100 -0.534 0.000 1.015 124 T CB 1.534 69.832 68.868 -0.950 0.000 1.103 124 T HN 0.081 nan 8.240 nan 0.000 0.496 125 L N 1.381 122.461 121.223 -0.239 0.000 2.456 125 L HA 0.056 4.399 4.340 0.005 0.000 0.224 125 L C 1.618 178.382 176.870 -0.175 0.000 1.148 125 L CA 1.528 56.281 54.840 -0.144 0.000 0.825 125 L CB -1.189 40.821 42.059 -0.081 0.000 0.937 125 L HN 0.869 nan 8.230 nan 0.000 0.450 126 D N -0.521 119.723 120.400 -0.260 0.000 2.395 126 D HA 0.132 4.775 4.640 0.005 0.000 0.226 126 D C 0.758 176.871 176.300 -0.313 0.000 1.146 126 D CA 0.302 54.091 54.000 -0.353 0.000 0.830 126 D CB -0.060 40.513 40.800 -0.379 0.000 0.958 126 D HN 0.050 nan 8.370 nan 0.000 0.501 127 A N -0.345 122.280 122.820 -0.324 0.000 2.251 127 A HA -0.087 4.236 4.320 0.005 0.000 0.283 127 A C 0.024 177.091 177.584 -0.863 0.000 1.415 127 A CA 0.731 52.410 52.037 -0.597 0.000 0.742 127 A CB -2.046 16.558 19.000 -0.662 0.000 1.151 127 A HN 0.323 nan 8.150 nan 0.000 0.354 128 S N -1.409 113.957 115.700 -0.556 0.000 2.709 128 S HA 0.845 5.318 4.470 0.005 0.000 0.302 128 S C -0.195 174.269 174.600 -0.227 0.000 1.127 128 S CA -0.245 57.735 58.200 -0.367 0.000 0.905 128 S CB 2.233 65.302 63.200 -0.218 0.000 1.151 128 S HN 1.188 nan 8.310 nan 0.000 0.510 129 V N 1.628 121.472 119.914 -0.116 0.000 2.686 129 V HA 0.567 4.690 4.120 0.005 0.000 0.306 129 V C -0.946 175.053 176.094 -0.157 0.000 1.065 129 V CA -0.616 61.575 62.300 -0.183 0.000 0.894 129 V CB 1.717 33.440 31.823 -0.166 0.000 1.004 129 V HN 0.642 nan 8.190 nan 0.000 0.424 130 V N 3.076 122.791 119.914 -0.331 0.000 2.628 130 V HA 0.895 5.018 4.120 0.005 0.000 0.306 130 V C 0.237 176.002 176.094 -0.549 0.000 1.045 130 V CA -0.491 61.585 62.300 -0.372 0.000 0.905 130 V CB 1.976 33.666 31.823 -0.222 0.000 0.997 130 V HN 1.037 nan 8.190 nan 0.000 0.436 131 A N 5.423 127.724 122.820 -0.865 0.000 2.331 131 A HA 0.942 5.265 4.320 0.005 0.000 0.320 131 A C -1.029 176.151 177.584 -0.672 0.000 1.138 131 A CA -0.483 50.992 52.037 -0.938 0.000 0.790 131 A CB 0.880 18.977 19.000 -1.505 0.000 1.206 131 A HN 0.764 nan 8.150 nan 0.000 0.470 132 L N 1.763 122.634 121.223 -0.587 0.000 2.354 132 L HA 0.493 4.836 4.340 0.005 0.000 0.264 132 L C 0.195 176.793 176.870 -0.454 0.000 1.008 132 L CA -1.082 53.458 54.840 -0.500 0.000 0.819 132 L CB 1.758 43.551 42.059 -0.443 0.000 1.339 132 L HN 0.789 nan 8.230 nan 0.000 0.420 133 N N 2.215 120.663 118.700 -0.421 0.000 2.470 133 N HA 0.001 4.744 4.740 0.005 0.000 0.268 133 N C 0.720 176.073 175.510 -0.262 0.000 1.136 133 N CA -0.137 52.727 53.050 -0.311 0.000 0.961 133 N CB 1.382 39.712 38.487 -0.262 0.000 1.067 133 N HN 0.747 nan 8.380 nan 0.000 0.468 134 K N 3.432 123.769 120.400 -0.105 0.000 2.442 134 K HA -0.104 4.219 4.320 0.005 0.000 0.198 134 K C 0.036 176.859 176.600 0.372 0.000 1.044 134 K CA 1.036 57.415 56.287 0.154 0.000 0.948 134 K CB 0.161 32.658 32.500 -0.004 0.000 0.762 134 K HN 0.472 nan 8.250 nan 0.000 0.472 135 N N 0.253 119.023 118.700 0.118 0.000 2.510 135 N HA -0.034 4.709 4.740 0.005 0.000 0.186 135 N C 0.680 176.177 175.510 -0.022 0.000 1.051 135 N CA 0.600 53.734 53.050 0.140 0.000 0.877 135 N CB 0.682 39.194 38.487 0.042 0.000 1.183 135 N HN 0.279 nan 8.380 nan 0.000 0.443 136 T N -1.779 112.583 114.554 -0.320 0.000 2.893 136 T HA 0.490 4.843 4.350 0.005 0.000 0.279 136 T C 0.967 174.939 174.700 -1.213 0.000 0.991 136 T CA -0.429 61.365 62.100 -0.510 0.000 0.950 136 T CB 1.519 70.195 68.868 -0.321 0.000 1.223 136 T HN 0.061 nan 8.240 nan 0.000 0.585 137 G N 0.244 108.444 108.800 -1.000 0.000 3.233 137 G HA2 0.163 4.126 3.960 0.005 0.000 0.234 137 G HA3 0.163 4.126 3.960 0.005 0.000 0.234 137 G C 0.426 174.893 174.900 -0.722 0.000 1.137 137 G CA -0.263 44.083 45.100 -1.256 0.000 0.763 137 G HN 0.675 nan 8.290 nan 0.000 0.549 138 K N 1.490 121.564 120.400 -0.543 0.000 2.436 138 K HA 0.135 4.458 4.320 0.005 0.000 0.282 138 K C -0.007 176.356 176.600 -0.397 0.000 1.044 138 K CA -0.205 55.861 56.287 -0.369 0.000 1.028 138 K CB 0.608 32.943 32.500 -0.274 0.000 0.919 138 K HN -0.086 nan 8.250 nan 0.000 0.474 139 V N 5.986 125.684 119.914 -0.360 0.000 2.540 139 V HA -0.080 4.043 4.120 0.005 0.000 0.297 139 V C 1.277 177.222 176.094 -0.249 0.000 1.024 139 V CA 0.116 62.198 62.300 -0.363 0.000 1.105 139 V CB 1.247 32.870 31.823 -0.335 0.000 0.938 139 V HN 0.695 nan 8.190 nan 0.000 0.482 140 V N 5.220 124.971 119.914 -0.271 0.000 2.490 140 V HA 0.214 4.337 4.120 0.005 0.000 0.238 140 V C 0.334 176.431 176.094 0.006 0.000 1.056 140 V CA 0.837 63.056 62.300 -0.135 0.000 1.075 140 V CB 0.364 32.104 31.823 -0.139 0.000 0.746 140 V HN 0.914 nan 8.190 nan 0.000 0.479 141 W N 0.957 122.221 121.300 -0.061 0.000 3.032 141 W HA 0.703 5.366 4.660 0.005 0.000 0.335 141 W C -1.409 175.087 176.519 -0.039 0.000 1.154 141 W CA -1.306 56.017 57.345 -0.038 0.000 1.204 141 W CB 1.065 30.520 29.460 -0.008 0.000 1.416 141 W HN 0.066 nan 8.180 nan 0.000 0.521 142 K N 2.361 122.928 120.400 0.278 0.000 2.426 142 K HA 0.568 4.891 4.320 0.005 0.000 0.254 142 K C -0.604 176.157 176.600 0.268 0.000 0.936 142 K CA -0.989 55.431 56.287 0.221 0.000 0.801 142 K CB 2.673 35.222 32.500 0.080 0.000 1.139 142 K HN 0.174 nan 8.250 nan 0.000 0.424 143 K N 2.609 123.190 120.400 0.301 0.000 2.376 143 K HA 0.258 4.581 4.320 0.005 0.000 0.257 143 K C -1.116 175.524 176.600 0.068 0.000 0.939 143 K CA -0.776 55.608 56.287 0.162 0.000 0.809 143 K CB 2.486 35.074 32.500 0.147 0.000 1.121 143 K HN 0.525 nan 8.250 nan 0.000 0.425 144 K N 3.239 123.635 120.400 -0.006 0.000 2.264 144 K HA 0.170 4.493 4.320 0.005 0.000 0.277 144 K C 0.279 176.795 176.600 -0.139 0.000 1.067 144 K CA -0.346 55.856 56.287 -0.141 0.000 0.900 144 K CB 0.233 32.669 32.500 -0.105 0.000 1.124 144 K HN 0.534 nan 8.250 nan 0.000 0.469 145 F N 2.071 121.932 119.950 -0.149 0.000 2.727 145 F HA 0.490 5.020 4.527 0.005 0.000 0.302 145 F C 0.012 175.721 175.800 -0.152 0.000 1.097 145 F CA -0.636 57.248 58.000 -0.194 0.000 1.330 145 F CB 0.482 39.204 39.000 -0.465 0.000 1.084 145 F HN 0.319 nan 8.300 nan 0.000 0.578 146 A N 0.012 122.614 122.820 -0.363 0.000 2.601 146 A HA 0.435 4.758 4.320 0.005 0.000 0.291 146 A C -1.903 175.620 177.584 -0.101 0.000 1.075 146 A CA -0.769 51.120 52.037 -0.247 0.000 0.671 146 A CB 0.463 19.139 19.000 -0.540 0.000 1.277 146 A HN 0.066 nan 8.150 nan 0.000 0.417 147 D N 0.272 120.699 120.400 0.046 0.000 2.325 147 D HA 0.324 4.967 4.640 0.005 0.000 0.251 147 D C 1.197 177.561 176.300 0.106 0.000 1.196 147 D CA 0.152 54.186 54.000 0.057 0.000 0.866 147 D CB 0.500 41.326 40.800 0.043 0.000 1.101 147 D HN 0.627 nan 8.370 nan 0.000 0.476 148 H N 1.515 120.585 119.070 0.000 0.000 2.428 148 H HA 0.115 4.673 4.556 0.005 0.000 0.296 148 H C 1.806 177.098 175.328 -0.061 0.000 1.062 148 H CA 0.844 56.874 56.048 -0.030 0.000 1.350 148 H CB 0.026 29.744 29.762 -0.074 0.000 1.403 148 H HN 0.404 nan 8.280 nan 0.000 0.533 149 G N 0.493 108.957 108.800 -0.560 0.000 2.470 149 G HA2 -0.175 3.788 3.960 0.005 0.000 0.220 149 G HA3 -0.175 3.788 3.960 0.005 0.000 0.220 149 G C 1.656 176.450 174.900 -0.177 0.000 1.121 149 G CA 0.543 45.420 45.100 -0.372 0.000 0.766 149 G HN 0.640 nan 8.290 nan 0.000 0.553 150 A N -0.862 121.901 122.820 -0.095 0.000 2.218 150 A HA 0.518 4.841 4.320 0.005 0.000 0.209 150 A C 1.871 179.410 177.584 -0.075 0.000 1.168 150 A CA 1.328 53.352 52.037 -0.021 0.000 0.804 150 A CB -0.098 18.951 19.000 0.081 0.000 0.834 150 A HN 1.420 nan 8.150 nan 0.000 0.482 151 G N -2.478 106.211 108.800 -0.185 0.000 2.336 151 G HA2 -0.170 3.793 3.960 0.005 0.000 0.194 151 G HA3 -0.170 3.793 3.960 0.005 0.000 0.194 151 G C -0.023 174.730 174.900 -0.245 0.000 0.999 151 G CA -0.209 44.679 45.100 -0.353 0.000 0.669 151 G HN 0.298 nan 8.290 nan 0.000 0.482 152 Y N 2.517 122.807 120.300 -0.018 0.000 2.411 152 Y HA 0.496 5.049 4.550 0.005 0.000 0.333 152 Y C 1.383 177.281 175.900 -0.003 0.000 1.186 152 Y CA 1.052 59.179 58.100 0.046 0.000 1.381 152 Y CB 1.212 39.732 38.460 0.100 0.000 1.273 152 Y HN 0.330 nan 8.280 nan 0.000 0.546 153 T N -0.512 114.173 114.554 0.219 0.000 2.618 153 T HA 0.627 4.980 4.350 0.005 0.000 0.286 153 T C -1.030 173.798 174.700 0.214 0.000 1.027 153 T CA -1.161 61.009 62.100 0.117 0.000 1.063 153 T CB 1.814 70.707 68.868 0.041 0.000 1.440 153 T HN 0.428 nan 8.240 nan 0.000 0.505 154 M N 2.211 121.889 119.600 0.130 0.000 2.277 154 M HA 0.422 4.905 4.480 0.005 0.000 0.282 154 M C -0.422 175.926 176.300 0.081 0.000 1.074 154 M CA -0.378 55.020 55.300 0.165 0.000 0.954 154 M CB 1.812 34.523 32.600 0.184 0.000 1.672 154 M HN 1.148 nan 8.290 nan 0.000 0.471 155 T N -0.360 114.258 114.554 0.107 0.000 2.966 155 T HA 0.342 4.695 4.350 0.005 0.000 0.254 155 T C 0.736 175.459 174.700 0.039 0.000 0.961 155 T CA 0.258 62.393 62.100 0.059 0.000 0.915 155 T CB 0.399 69.291 68.868 0.040 0.000 1.186 155 T HN 0.691 nan 8.240 nan 0.000 0.505 156 G N 1.135 109.979 108.800 0.073 0.000 2.451 156 G HA2 0.625 4.588 3.960 0.005 0.000 0.303 156 G HA3 0.625 4.588 3.960 0.005 0.000 0.303 156 G C -0.051 174.822 174.900 -0.044 0.000 1.166 156 G CA -0.399 44.694 45.100 -0.012 0.000 0.884 156 G HN 0.624 nan 8.290 nan 0.000 0.514 157 A N 1.890 124.589 122.820 -0.202 0.000 2.425 157 A HA 0.670 4.993 4.320 0.005 0.000 0.249 157 A C -2.106 175.466 177.584 -0.019 0.000 1.084 157 A CA -0.946 51.037 52.037 -0.091 0.000 0.781 157 A CB 0.408 19.336 19.000 -0.121 0.000 1.019 157 A HN 0.503 nan 8.150 nan 0.000 0.490 158 P HA 0.536 nan 4.420 nan 0.000 0.282 158 P C -0.328 177.028 177.300 0.093 0.000 1.259 158 P CA -0.239 62.908 63.100 0.078 0.000 0.826 158 P CB 1.463 33.205 31.700 0.070 0.000 1.064 159 T N -1.601 112.995 114.554 0.071 0.000 2.887 159 T HA 0.682 5.035 4.350 0.005 0.000 0.292 159 T C -0.397 174.312 174.700 0.015 0.000 1.087 159 T CA -0.767 61.388 62.100 0.092 0.000 1.009 159 T CB 0.797 69.747 68.868 0.138 0.000 1.203 159 T HN 0.092 nan 8.240 nan 0.000 0.518 160 I N 1.220 121.817 120.570 0.045 0.000 2.441 160 I HA 0.736 4.909 4.170 0.005 0.000 0.295 160 I C -0.515 175.620 176.117 0.031 0.000 0.994 160 I CA -0.983 60.306 61.300 -0.017 0.000 1.144 160 I CB 1.586 39.623 38.000 0.062 0.000 1.314 160 I HN 0.567 nan 8.210 nan 0.000 0.445 161 V N 5.839 125.612 119.914 -0.235 0.000 3.087 161 V HA 0.417 4.540 4.120 0.005 0.000 0.306 161 V C -0.621 174.920 176.094 -0.921 0.000 1.187 161 V CA -0.860 61.071 62.300 -0.615 0.000 0.999 161 V CB 3.341 34.727 31.823 -0.727 0.000 1.049 161 V HN 0.726 nan 8.190 nan 0.000 0.431 162 K N 2.826 122.322 120.400 -1.508 0.000 2.394 162 K HA 0.322 4.645 4.320 0.005 0.000 0.260 162 K C -0.835 175.448 176.600 -0.528 0.000 0.967 162 K CA -0.562 55.069 56.287 -1.094 0.000 0.855 162 K CB 1.268 32.802 32.500 -1.610 0.000 1.101 162 K HN 0.743 nan 8.250 nan 0.000 0.433 163 D N 3.440 123.668 120.400 -0.287 0.000 2.426 163 D HA 0.002 4.645 4.640 0.005 0.000 0.261 163 D C 0.900 177.164 176.300 -0.059 0.000 1.245 163 D CA 0.444 54.397 54.000 -0.078 0.000 0.917 163 D CB 0.964 41.734 40.800 -0.049 0.000 1.123 163 D HN 0.804 nan 8.370 nan 0.000 0.508 164 G N 3.808 112.622 108.800 0.023 0.000 2.813 164 G HA2 -0.161 3.802 3.960 0.005 0.000 0.209 164 G HA3 -0.161 3.802 3.960 0.005 0.000 0.209 164 G C 1.266 176.177 174.900 0.019 0.000 1.150 164 G CA 0.293 45.408 45.100 0.025 0.000 0.785 164 G HN 0.483 nan 8.290 nan 0.000 0.535 165 K N -0.652 119.757 120.400 0.015 0.000 2.102 165 K HA 0.062 4.385 4.320 0.005 0.000 0.206 165 K C 2.108 178.710 176.600 0.002 0.000 1.031 165 K CA 1.049 57.343 56.287 0.012 0.000 0.962 165 K CB -0.121 32.388 32.500 0.015 0.000 0.811 165 K HN 0.030 nan 8.250 nan 0.000 0.453 166 T N -0.912 113.639 114.554 -0.005 0.000 3.081 166 T HA 0.141 4.494 4.350 0.005 0.000 0.255 166 T C 0.886 175.572 174.700 -0.023 0.000 1.113 166 T CA 0.984 63.078 62.100 -0.011 0.000 1.082 166 T CB 0.009 68.874 68.868 -0.006 0.000 0.939 166 T HN 0.680 nan 8.240 nan 0.000 0.506 167 G N 1.362 110.139 108.800 -0.038 0.000 2.225 167 G HA2 -0.235 3.728 3.960 0.005 0.000 0.254 167 G HA3 -0.235 3.728 3.960 0.005 0.000 0.254 167 G C 0.234 175.079 174.900 -0.090 0.000 0.988 167 G CA 0.295 45.363 45.100 -0.053 0.000 0.625 167 G HN 0.544 nan 8.290 nan 0.000 0.527 168 K N 0.484 120.824 120.400 -0.100 0.000 2.295 168 K HA 0.514 4.837 4.320 0.005 0.000 0.270 168 K C 0.249 176.715 176.600 -0.224 0.000 1.011 168 K CA -0.348 55.862 56.287 -0.128 0.000 0.953 168 K CB 0.934 33.371 32.500 -0.106 0.000 0.956 168 K HN 0.016 nan 8.250 nan 0.000 0.477 169 V N 5.654 125.426 119.914 -0.236 0.000 2.407 169 V HA 0.315 4.438 4.120 0.005 0.000 0.278 169 V C -0.032 175.841 176.094 -0.369 0.000 1.037 169 V CA -0.582 61.496 62.300 -0.370 0.000 0.900 169 V CB 1.014 32.600 31.823 -0.394 0.000 0.983 169 V HN 0.610 nan 8.190 nan 0.000 0.459 170 L N 4.681 125.660 121.223 -0.407 0.000 2.323 170 L HA 0.643 4.986 4.340 0.005 0.000 0.265 170 L C -0.746 175.894 176.870 -0.383 0.000 1.012 170 L CA -0.885 53.727 54.840 -0.381 0.000 0.820 170 L CB 2.055 43.888 42.059 -0.377 0.000 1.334 170 L HN 0.464 nan 8.230 nan 0.000 0.427 171 L N 2.611 123.610 121.223 -0.373 0.000 2.287 171 L HA 0.518 4.861 4.340 0.005 0.000 0.287 171 L C -0.876 175.829 176.870 -0.275 0.000 1.022 171 L CA -0.072 54.563 54.840 -0.342 0.000 0.814 171 L CB 0.840 42.649 42.059 -0.417 0.000 1.217 171 L HN 0.266 nan 8.230 nan 0.000 0.420 172 I N 6.260 126.712 120.570 -0.196 0.000 2.321 172 I HA 0.385 4.558 4.170 0.005 0.000 0.291 172 I C -0.055 176.047 176.117 -0.025 0.000 0.998 172 I CA -0.256 60.950 61.300 -0.155 0.000 1.227 172 I CB 0.588 38.531 38.000 -0.095 0.000 1.368 172 I HN 0.754 nan 8.210 nan 0.000 0.466 173 H N 3.791 122.788 119.070 -0.123 0.000 2.928 173 H HA 0.753 5.312 4.556 0.005 0.000 0.371 173 H C -0.726 174.585 175.328 -0.029 0.000 1.186 173 H CA -0.758 55.240 56.048 -0.083 0.000 1.134 173 H CB 1.882 31.557 29.762 -0.146 0.000 1.824 173 H HN 0.568 nan 8.280 nan 0.000 0.554 174 G N 0.335 109.213 108.800 0.131 0.000 2.782 174 G HA2 0.551 4.514 3.960 0.005 0.000 0.201 174 G HA3 0.551 4.514 3.960 0.005 0.000 0.201 174 G C -0.916 174.138 174.900 0.257 0.000 1.374 174 G CA -0.213 44.975 45.100 0.147 0.000 1.039 174 G HN 0.921 nan 8.290 nan 0.000 0.576 175 S N -2.531 113.367 115.700 0.329 0.000 2.656 175 S HA 0.760 5.233 4.470 0.005 0.000 0.273 175 S C -0.916 173.970 174.600 0.476 0.000 1.168 175 S CA -0.519 57.956 58.200 0.459 0.000 0.817 175 S CB 1.611 65.144 63.200 0.555 0.000 1.146 175 S HN 1.107 nan 8.310 nan 0.000 0.475 176 S N -1.376 114.612 115.700 0.481 0.000 2.556 176 S HA 0.781 5.254 4.470 0.005 0.000 0.271 176 S C -0.028 174.716 174.600 0.241 0.000 1.135 176 S CA 0.235 58.642 58.200 0.344 0.000 0.858 176 S CB 1.170 64.522 63.200 0.254 0.000 1.114 176 S HN 2.506 nan 8.310 nan 0.000 0.468 177 G N 2.902 111.796 108.800 0.157 0.000 2.223 177 G HA2 -0.069 3.894 3.960 0.005 0.000 0.200 177 G HA3 -0.069 3.894 3.960 0.005 0.000 0.200 177 G C 0.124 175.138 174.900 0.190 0.000 1.061 177 G CA 0.131 45.329 45.100 0.163 0.000 0.790 177 G HN 0.624 nan 8.290 nan 0.000 0.498 178 D N 0.625 121.141 120.400 0.194 0.000 2.158 178 D HA -0.103 4.540 4.640 0.005 0.000 0.197 178 D C 2.036 178.474 176.300 0.229 0.000 0.995 178 D CA 1.505 55.645 54.000 0.233 0.000 0.846 178 D CB 0.192 41.155 40.800 0.272 0.000 0.941 178 D HN 0.511 nan 8.370 nan 0.000 0.456 179 E N -0.706 119.593 120.200 0.164 0.000 2.338 179 E HA -0.063 4.290 4.350 0.005 0.000 0.197 179 E C 1.297 177.753 176.600 -0.241 0.000 1.007 179 E CA 0.373 56.746 56.400 -0.045 0.000 0.849 179 E CB -0.215 29.404 29.700 -0.134 0.000 0.774 179 E HN 0.354 nan 8.360 nan 0.000 0.506 180 F N -0.988 119.017 119.950 0.090 0.000 2.695 180 F HA 0.299 4.829 4.527 0.005 0.000 0.303 180 F C 1.326 177.200 175.800 0.123 0.000 1.091 180 F CA 0.347 58.385 58.000 0.064 0.000 1.300 180 F CB 0.832 39.827 39.000 -0.009 0.000 1.071 180 F HN 0.032 nan 8.300 nan 0.000 0.578 181 G N 1.396 110.384 108.800 0.314 0.000 2.212 181 G HA2 -0.213 3.749 3.960 0.005 0.000 0.255 181 G HA3 -0.213 3.749 3.960 0.005 0.000 0.255 181 G C -0.175 174.815 174.900 0.149 0.000 1.062 181 G CA 0.030 45.296 45.100 0.276 0.000 0.815 181 G HN 0.167 nan 8.290 nan 0.000 0.497 182 V N -0.335 119.610 119.914 0.051 0.000 2.863 182 V HA 0.544 4.667 4.120 0.005 0.000 0.307 182 V C 0.996 177.046 176.094 -0.073 0.000 1.061 182 V CA -0.577 61.631 62.300 -0.155 0.000 1.024 182 V CB 1.947 33.446 31.823 -0.541 0.000 1.049 182 V HN 0.295 nan 8.190 nan 0.000 0.471 183 V N 4.204 124.071 119.914 -0.079 0.000 2.372 183 V HA 0.382 4.504 4.120 0.005 0.000 0.261 183 V C 0.913 177.044 176.094 0.062 0.000 1.055 183 V CA -0.063 62.146 62.300 -0.151 0.000 0.930 183 V CB 0.694 32.295 31.823 -0.370 0.000 1.031 183 V HN 1.006 nan 8.190 nan 0.000 0.479 184 G N 5.687 114.541 108.800 0.090 0.000 2.491 184 G HA2 0.498 4.461 3.960 0.005 0.000 0.242 184 G HA3 0.498 4.461 3.960 0.005 0.000 0.242 184 G C -0.213 174.700 174.900 0.021 0.000 1.266 184 G CA -0.420 44.794 45.100 0.190 0.000 0.844 184 G HN 0.722 nan 8.290 nan 0.000 0.571 185 R N 0.245 120.724 120.500 -0.034 0.000 2.698 185 R HA 0.492 4.835 4.340 0.005 0.000 0.275 185 R C -1.467 174.577 176.300 -0.426 0.000 1.001 185 R CA -0.949 54.922 56.100 -0.382 0.000 0.896 185 R CB 2.135 32.102 30.300 -0.555 0.000 1.218 185 R HN 0.423 nan 8.270 nan 0.000 0.462 186 L N 1.997 122.812 121.223 -0.680 0.000 2.325 186 L HA 0.664 5.007 4.340 0.005 0.000 0.278 186 L C -1.577 174.990 176.870 -0.504 0.000 1.023 186 L CA -0.229 54.334 54.840 -0.462 0.000 0.811 186 L CB 1.134 42.947 42.059 -0.410 0.000 1.249 186 L HN 0.547 nan 8.230 nan 0.000 0.431 187 F N 2.780 122.445 119.950 -0.475 0.000 2.599 187 F HA 0.823 5.353 4.527 0.005 0.000 0.311 187 F C -0.100 175.171 175.800 -0.881 0.000 1.076 187 F CA -0.599 57.005 58.000 -0.660 0.000 0.937 187 F CB 2.098 40.513 39.000 -0.975 0.000 1.282 187 F HN 0.584 nan 8.300 nan 0.000 0.460 188 A N 2.433 124.709 122.820 -0.907 0.000 2.371 188 A HA 0.951 5.274 4.320 0.005 0.000 0.311 188 A C -0.868 176.338 177.584 -0.631 0.000 1.068 188 A CA -0.689 50.696 52.037 -1.088 0.000 0.744 188 A CB 1.591 19.337 19.000 -2.090 0.000 1.239 188 A HN 0.883 nan 8.150 nan 0.000 0.435 189 R N 0.307 120.523 120.500 -0.474 0.000 2.836 189 R HA 0.404 4.747 4.340 0.005 0.000 0.269 189 R C -1.654 174.435 176.300 -0.352 0.000 1.010 189 R CA -0.818 55.061 56.100 -0.369 0.000 0.930 189 R CB 1.911 32.035 30.300 -0.294 0.000 1.218 189 R HN 0.800 nan 8.270 nan 0.000 0.473 190 D N 1.633 121.829 120.400 -0.340 0.000 2.325 190 D HA 0.161 4.804 4.640 0.005 0.000 0.251 190 D C -1.763 174.399 176.300 -0.231 0.000 1.196 190 D CA -2.056 51.780 54.000 -0.273 0.000 0.866 190 D CB 1.541 42.188 40.800 -0.254 0.000 1.101 190 D HN 0.085 nan 8.370 nan 0.000 0.476 191 P HA -0.115 nan 4.420 nan 0.000 0.216 191 P C 0.340 177.955 177.300 0.525 0.000 1.150 191 P CA 1.048 64.253 63.100 0.176 0.000 0.843 191 P CB 0.277 32.080 31.700 0.171 0.000 0.787 192 D N -2.334 118.238 120.400 0.286 0.000 2.349 192 D HA 0.011 4.654 4.640 0.005 0.000 0.215 192 D C 1.354 177.701 176.300 0.078 0.000 1.016 192 D CA 1.284 55.456 54.000 0.287 0.000 0.870 192 D CB 0.028 40.921 40.800 0.155 0.000 0.917 192 D HN 0.328 nan 8.370 nan 0.000 0.524 193 T N -4.772 109.565 114.554 -0.361 0.000 3.028 193 T HA 0.295 4.648 4.350 0.005 0.000 0.262 193 T C 1.529 175.418 174.700 -1.351 0.000 0.916 193 T CA 0.383 62.120 62.100 -0.605 0.000 0.873 193 T CB 0.860 69.535 68.868 -0.321 0.000 1.232 193 T HN 0.058 nan 8.240 nan 0.000 0.529 194 G N 2.721 110.417 108.800 -1.840 0.000 2.323 194 G HA2 -0.269 3.694 3.960 0.005 0.000 0.292 194 G HA3 -0.269 3.694 3.960 0.005 0.000 0.292 194 G C -0.220 174.146 174.900 -0.891 0.000 1.040 194 G CA 0.498 44.342 45.100 -2.094 0.000 0.942 194 G HN 1.075 nan 8.290 nan 0.000 0.506 195 E N 0.114 119.969 120.200 -0.575 0.000 2.249 195 E HA 0.405 4.758 4.350 0.005 0.000 0.280 195 E C 0.099 176.541 176.600 -0.263 0.000 1.016 195 E CA -0.792 55.410 56.400 -0.330 0.000 0.830 195 E CB 0.761 30.305 29.700 -0.260 0.000 1.081 195 E HN 0.344 nan 8.360 nan 0.000 0.395 196 E N 5.541 125.636 120.200 -0.174 0.000 2.238 196 E HA -0.020 4.333 4.350 0.005 0.000 0.264 196 E C 0.922 177.446 176.600 -0.126 0.000 1.136 196 E CA -0.429 55.894 56.400 -0.128 0.000 0.929 196 E CB 0.360 30.046 29.700 -0.023 0.000 1.010 196 E HN 0.579 nan 8.360 nan 0.000 0.440 197 I N 5.305 125.753 120.570 -0.203 0.000 2.193 197 I HA -0.106 4.067 4.170 0.005 0.000 0.240 197 I C 1.091 177.197 176.117 -0.017 0.000 1.084 197 I CA 1.202 62.403 61.300 -0.166 0.000 1.365 197 I CB -1.074 36.740 38.000 -0.310 0.000 1.064 197 I HN 0.602 nan 8.210 nan 0.000 0.410 198 W N -0.061 121.178 121.300 -0.102 0.000 3.217 198 W HA 0.596 5.259 4.660 0.005 0.000 0.323 198 W C -1.384 175.025 176.519 -0.183 0.000 1.216 198 W CA -1.058 56.209 57.345 -0.131 0.000 1.194 198 W CB 1.754 31.131 29.460 -0.138 0.000 1.397 198 W HN -0.223 nan 8.180 nan 0.000 0.537 199 M N 4.212 123.918 119.600 0.176 0.000 2.326 199 M HA 0.504 4.987 4.480 0.005 0.000 0.306 199 M C -1.672 174.483 176.300 -0.243 0.000 1.054 199 M CA -0.678 54.502 55.300 -0.201 0.000 0.922 199 M CB 2.273 34.672 32.600 -0.335 0.000 1.632 199 M HN 0.689 nan 8.290 nan 0.000 0.436 200 R N 6.885 127.138 120.500 -0.413 0.000 2.502 200 R HA 0.683 5.026 4.340 0.005 0.000 0.298 200 R C -2.904 173.062 176.300 -0.557 0.000 1.018 200 R CA -1.352 54.489 56.100 -0.432 0.000 0.899 200 R CB 1.424 31.453 30.300 -0.450 0.000 1.181 200 R HN 0.356 nan 8.270 nan 0.000 0.444 201 P HA 0.207 nan 4.420 nan 0.000 0.274 201 P C -0.402 176.802 177.300 -0.161 0.000 1.237 201 P CA -0.191 62.733 63.100 -0.294 0.000 0.793 201 P CB 0.516 32.104 31.700 -0.187 0.000 0.977 202 F N -0.523 119.367 119.950 -0.100 0.000 2.729 202 F HA 0.131 4.661 4.527 0.006 0.000 0.315 202 F C 0.614 176.448 175.800 0.057 0.000 1.102 202 F CA -0.580 57.401 58.000 -0.032 0.000 1.204 202 F CB -0.110 38.880 39.000 -0.017 0.000 1.052 202 F HN 0.003 nan 8.300 nan 0.000 0.551 203 V N -0.280 119.698 119.914 0.108 0.000 2.439 203 V HA 0.371 4.494 4.120 0.005 0.000 0.282 203 V C 0.309 176.516 176.094 0.190 0.000 1.039 203 V CA -0.724 61.624 62.300 0.081 0.000 0.913 203 V CB 1.396 33.075 31.823 -0.239 0.000 0.983 203 V HN 0.308 nan 8.190 nan 0.000 0.460 204 E N 4.375 124.771 120.200 0.327 0.000 2.558 204 E HA 0.266 4.619 4.350 0.005 0.000 0.255 204 E C 1.175 178.006 176.600 0.385 0.000 0.968 204 E CA 1.021 57.648 56.400 0.378 0.000 0.939 204 E CB 0.066 29.931 29.700 0.275 0.000 0.921 204 E HN 1.758 nan 8.360 nan 0.000 0.477 205 G N 3.737 112.726 108.800 0.316 0.000 2.195 205 G HA2 -0.260 3.703 3.960 0.005 0.000 0.246 205 G HA3 -0.260 3.703 3.960 0.005 0.000 0.246 205 G C -0.121 174.885 174.900 0.177 0.000 0.984 205 G CA 0.355 45.618 45.100 0.273 0.000 0.633 205 G HN 0.750 nan 8.290 nan 0.000 0.525 206 H N -0.647 118.463 119.070 0.068 0.000 2.511 206 H HA 0.645 5.204 4.556 0.005 0.000 0.346 206 H C 0.595 175.893 175.328 -0.050 0.000 1.128 206 H CA -0.173 55.838 56.048 -0.061 0.000 1.342 206 H CB 1.105 30.726 29.762 -0.235 0.000 1.470 206 H HN 0.210 nan 8.280 nan 0.000 0.546 207 M N 2.464 122.080 119.600 0.026 0.000 2.146 207 M HA 0.271 4.754 4.480 0.005 0.000 0.352 207 M C 0.256 176.527 176.300 -0.048 0.000 1.343 207 M CA -0.289 55.001 55.300 -0.016 0.000 1.115 207 M CB 0.078 32.666 32.600 -0.021 0.000 1.657 207 M HN 0.659 nan 8.290 nan 0.000 0.471 208 G N 4.889 113.643 108.800 -0.075 0.000 2.462 208 G HA2 0.665 4.628 3.960 0.005 0.000 0.319 208 G HA3 0.665 4.628 3.960 0.005 0.000 0.319 208 G C -0.809 174.035 174.900 -0.094 0.000 1.171 208 G CA -0.761 44.267 45.100 -0.120 0.000 0.920 208 G HN 0.725 nan 8.290 nan 0.000 0.499 209 R N -1.023 119.425 120.500 -0.087 0.000 2.873 209 R HA 0.696 5.039 4.340 0.005 0.000 0.264 209 R C -1.635 174.668 176.300 0.005 0.000 1.026 209 R CA -0.790 55.288 56.100 -0.037 0.000 1.002 209 R CB 1.996 32.283 30.300 -0.022 0.000 1.174 209 R HN 0.350 nan 8.270 nan 0.000 0.488 210 L N 1.944 123.176 121.223 0.016 0.000 2.526 210 L HA 0.322 4.665 4.340 0.005 0.000 0.263 210 L C -1.069 175.818 176.870 0.028 0.000 0.943 210 L CA -0.406 54.459 54.840 0.042 0.000 0.859 210 L CB 1.956 44.015 42.059 0.000 0.000 1.313 210 L HN 0.644 nan 8.230 nan 0.000 0.406 211 N N 4.199 122.923 118.700 0.040 0.000 2.701 211 N HA -0.243 4.499 4.740 0.005 0.000 0.257 211 N C 1.069 176.576 175.510 -0.004 0.000 0.969 211 N CA 1.535 54.590 53.050 0.009 0.000 0.786 211 N CB -0.795 37.694 38.487 0.002 0.000 0.917 211 N HN 1.249 nan 8.380 nan 0.000 0.541 212 G N -1.560 107.238 108.800 -0.003 0.000 2.284 212 G HA2 -0.346 3.617 3.960 0.005 0.000 0.230 212 G HA3 -0.346 3.617 3.960 0.005 0.000 0.230 212 G C -0.006 174.890 174.900 -0.006 0.000 1.021 212 G CA 0.780 45.875 45.100 -0.008 0.000 0.619 212 G HN 0.726 nan 8.290 nan 0.000 0.510 213 K N 1.144 121.541 120.400 -0.007 0.000 2.350 213 K HA 0.620 4.943 4.320 0.005 0.000 0.241 213 K C -0.868 175.724 176.600 -0.013 0.000 0.994 213 K CA -0.710 55.571 56.287 -0.009 0.000 0.839 213 K CB 1.478 33.972 32.500 -0.011 0.000 1.244 213 K HN -0.030 nan 8.250 nan 0.000 0.443 214 D N 0.823 121.213 120.400 -0.016 0.000 2.461 214 D HA -0.063 4.580 4.640 0.005 0.000 0.231 214 D C 0.744 177.027 176.300 -0.028 0.000 1.208 214 D CA 0.689 54.675 54.000 -0.024 0.000 0.879 214 D CB 0.613 41.399 40.800 -0.022 0.000 1.220 214 D HN 0.691 nan 8.370 nan 0.000 0.480 215 S N -0.872 114.804 115.700 -0.040 0.000 3.669 215 S HA 0.123 4.596 4.470 0.005 0.000 0.171 215 S C 1.296 175.866 174.600 -0.051 0.000 0.855 215 S CA 0.490 58.662 58.200 -0.048 0.000 1.037 215 S CB 0.313 63.477 63.200 -0.060 0.000 1.477 215 S HN 0.561 nan 8.310 nan 0.000 0.854 216 T N -1.694 112.821 114.554 -0.066 0.000 3.125 216 T HA 0.556 4.909 4.350 0.005 0.000 0.252 216 T C 0.083 174.754 174.700 -0.048 0.000 0.981 216 T CA 0.581 62.646 62.100 -0.060 0.000 1.069 216 T CB 0.060 68.884 68.868 -0.074 0.000 1.091 216 T HN 1.287 nan 8.240 nan 0.000 0.460 217 V N 1.497 121.380 119.914 -0.051 0.000 2.998 217 V HA 0.012 4.135 4.120 0.005 0.000 0.436 217 V C -0.675 175.409 176.094 -0.016 0.000 0.682 217 V CA -0.351 61.938 62.300 -0.017 0.000 1.969 217 V CB -0.676 31.149 31.823 0.003 0.000 2.459 217 V HN 0.763 nan 8.190 nan 0.000 0.488 218 T N 4.880 119.445 114.554 0.018 0.000 2.782 218 T HA 0.582 4.935 4.350 0.005 0.000 0.298 218 T C 0.832 175.612 174.700 0.132 0.000 0.944 218 T CA 1.039 63.144 62.100 0.009 0.000 1.001 218 T CB 0.812 69.694 68.868 0.023 0.000 0.932 218 T HN 2.250 nan 8.240 nan 0.000 0.524 219 G N 3.536 112.386 108.800 0.083 0.000 2.525 219 G HA2 -0.220 3.743 3.960 0.005 0.000 0.248 219 G HA3 -0.220 3.743 3.960 0.005 0.000 0.248 219 G C -0.493 174.478 174.900 0.118 0.000 1.238 219 G CA -0.410 44.793 45.100 0.172 0.000 0.926 219 G HN 0.756 nan 8.290 nan 0.000 0.574 220 D N 0.313 120.786 120.400 0.122 0.000 2.389 220 D HA 0.305 4.948 4.640 0.005 0.000 0.247 220 D C 2.063 178.403 176.300 0.067 0.000 1.128 220 D CA 0.325 54.370 54.000 0.076 0.000 0.884 220 D CB 1.418 42.258 40.800 0.067 0.000 1.194 220 D HN 0.378 nan 8.370 nan 0.000 0.441 221 V N 4.579 124.509 119.914 0.028 0.000 2.358 221 V HA -0.194 3.929 4.120 0.005 0.000 0.246 221 V C 2.502 178.564 176.094 -0.054 0.000 1.047 221 V CA 1.164 63.465 62.300 0.001 0.000 1.035 221 V CB -0.566 31.243 31.823 -0.024 0.000 0.658 221 V HN 0.602 nan 8.190 nan 0.000 0.452 222 K N 0.681 121.045 120.400 -0.060 0.000 2.218 222 K HA -0.057 4.266 4.320 0.005 0.000 0.205 222 K C 1.046 177.590 176.600 -0.093 0.000 1.046 222 K CA 0.969 57.200 56.287 -0.094 0.000 0.933 222 K CB -0.405 32.064 32.500 -0.051 0.000 0.728 222 K HN 0.670 nan 8.250 nan 0.000 0.454 223 A N 0.406 123.224 122.820 -0.003 0.000 2.648 223 A HA -0.095 4.228 4.320 0.005 0.000 0.297 223 A C -1.329 176.342 177.584 0.145 0.000 1.467 223 A CA 0.444 52.540 52.037 0.098 0.000 0.731 223 A CB -1.387 17.652 19.000 0.065 0.000 1.085 223 A HN 0.265 nan 8.150 nan 0.000 0.437 224 P HA -0.223 nan 4.420 nan 0.000 0.218 224 P C 1.522 178.896 177.300 0.123 0.000 1.146 224 P CA 1.781 64.930 63.100 0.081 0.000 0.813 224 P CB -0.325 31.390 31.700 0.025 0.000 0.778 225 S N -3.311 112.495 115.700 0.177 0.000 2.522 225 S HA -0.067 4.406 4.470 0.005 0.000 0.227 225 S C 0.335 175.028 174.600 0.155 0.000 0.986 225 S CA -0.255 58.005 58.200 0.101 0.000 0.929 225 S CB -0.837 62.349 63.200 -0.023 0.000 0.769 225 S HN 0.079 nan 8.310 nan 0.000 0.529 226 W N 2.062 123.499 121.300 0.228 0.000 2.551 226 W HA 0.566 5.230 4.660 0.006 0.000 0.330 226 W C -2.946 173.674 176.519 0.170 0.000 1.063 226 W CA -2.741 54.731 57.345 0.212 0.000 1.222 226 W CB 0.312 29.912 29.460 0.234 0.000 1.349 226 W HN -0.081 nan 8.180 nan 0.000 0.536 227 P HA 0.042 nan 4.420 nan 0.000 0.271 227 P C -0.542 176.811 177.300 0.088 0.000 1.220 227 P CA 0.081 63.191 63.100 0.018 0.000 0.768 227 P CB 0.727 32.243 31.700 -0.306 0.000 0.848 228 D N 1.094 121.545 120.400 0.085 0.000 2.358 228 D HA 0.306 4.949 4.640 0.005 0.000 0.244 228 D C -0.256 176.054 176.300 0.016 0.000 1.163 228 D CA 0.649 54.663 54.000 0.023 0.000 0.945 228 D CB 0.406 41.219 40.800 0.022 0.000 1.152 228 D HN 0.257 nan 8.370 nan 0.000 0.451 229 D N 0.043 120.439 120.400 -0.007 0.000 2.616 229 D HA 0.168 4.811 4.640 0.005 0.000 0.238 229 D C -0.537 175.757 176.300 -0.011 0.000 1.354 229 D CA -0.579 53.423 54.000 0.004 0.000 0.970 229 D CB 1.026 41.838 40.800 0.020 0.000 1.369 229 D HN 0.063 nan 8.370 nan 0.000 0.585 230 R N 2.391 122.887 120.500 -0.005 0.000 2.346 230 R HA 0.253 4.596 4.340 0.005 0.000 0.225 230 R C 0.902 177.198 176.300 -0.006 0.000 0.987 230 R CA 0.276 56.369 56.100 -0.012 0.000 1.106 230 R CB -0.037 30.258 30.300 -0.009 0.000 1.090 230 R HN 0.313 nan 8.270 nan 0.000 0.502 231 N N -1.328 117.372 118.700 0.001 0.000 2.508 231 N HA -0.002 4.741 4.740 0.005 0.000 0.186 231 N C 0.101 175.615 175.510 0.007 0.000 1.034 231 N CA 0.643 53.696 53.050 0.006 0.000 0.885 231 N CB -0.012 38.483 38.487 0.013 0.000 1.135 231 N HN 0.143 nan 8.380 nan 0.000 0.435 232 S N 1.977 117.684 115.700 0.011 0.000 2.585 232 S HA 0.204 4.677 4.470 0.005 0.000 0.273 232 S C -1.513 173.085 174.600 -0.002 0.000 1.339 232 S CA -0.985 57.225 58.200 0.016 0.000 1.028 232 S CB 1.243 64.463 63.200 0.034 0.000 0.906 232 S HN 0.020 nan 8.310 nan 0.000 0.528 233 P HA -0.178 nan 4.420 nan 0.000 0.217 233 P C 1.442 178.726 177.300 -0.027 0.000 1.148 233 P CA 1.939 65.037 63.100 -0.003 0.000 0.834 233 P CB -0.612 31.099 31.700 0.017 0.000 0.783 234 T N -5.723 108.808 114.554 -0.037 0.000 3.065 234 T HA 0.309 4.662 4.350 0.005 0.000 0.252 234 T C 1.699 176.271 174.700 -0.213 0.000 1.099 234 T CA 0.746 62.772 62.100 -0.123 0.000 1.063 234 T CB -0.797 68.035 68.868 -0.061 0.000 0.948 234 T HN 0.248 nan 8.240 nan 0.000 0.506 235 G N 1.448 110.167 108.800 -0.136 0.000 2.189 235 G HA2 -0.246 3.717 3.960 0.005 0.000 0.267 235 G HA3 -0.246 3.717 3.960 0.005 0.000 0.267 235 G C 0.146 174.940 174.900 -0.177 0.000 0.975 235 G CA 0.596 45.611 45.100 -0.142 0.000 0.644 235 G HN 0.631 nan 8.290 nan 0.000 0.537 236 K N -0.487 119.778 120.400 -0.225 0.000 2.313 236 K HA 0.764 5.087 4.320 0.005 0.000 0.235 236 K C 0.560 177.164 176.600 0.007 0.000 1.035 236 K CA -0.920 55.237 56.287 -0.215 0.000 0.868 236 K CB 1.484 33.580 32.500 -0.672 0.000 1.232 236 K HN 0.073 nan 8.250 nan 0.000 0.459 237 V N 1.335 121.323 119.914 0.123 0.000 3.264 237 V HA -0.024 4.099 4.120 0.005 0.000 0.304 237 V C 2.097 178.339 176.094 0.246 0.000 1.086 237 V CA 0.304 62.708 62.300 0.174 0.000 1.090 237 V CB 1.207 33.133 31.823 0.170 0.000 1.112 237 V HN 0.840 nan 8.190 nan 0.000 0.472 238 E N 1.013 121.348 120.200 0.224 0.000 2.085 238 E HA -0.218 4.135 4.350 0.005 0.000 0.194 238 E C 2.073 178.858 176.600 0.309 0.000 0.994 238 E CA 1.856 58.403 56.400 0.246 0.000 0.801 238 E CB -0.094 29.740 29.700 0.224 0.000 0.743 238 E HN 0.905 nan 8.360 nan 0.000 0.453 239 S N 0.323 116.252 115.700 0.382 0.000 2.380 239 S HA -0.260 4.213 4.470 0.005 0.000 0.229 239 S C 1.680 176.449 174.600 0.281 0.000 1.043 239 S CA 1.324 59.803 58.200 0.465 0.000 1.038 239 S CB -1.294 62.229 63.200 0.537 0.000 0.872 239 S HN 0.622 nan 8.310 nan 0.000 0.456 240 W N 2.805 124.109 121.300 0.007 0.000 2.290 240 W HA -0.223 4.439 4.660 0.004 0.000 0.311 240 W C 2.135 178.445 176.519 -0.348 0.000 1.238 240 W CA 2.055 59.136 57.345 -0.440 0.000 1.255 240 W CB -0.638 28.652 29.460 -0.282 0.000 1.145 240 W HN 0.362 nan 8.180 nan 0.000 0.506 241 S N -1.517 113.978 115.700 -0.342 0.000 2.562 241 S HA -0.036 4.437 4.470 0.005 0.000 0.221 241 S C 0.504 174.450 174.600 -1.090 0.000 0.975 241 S CA 0.491 58.235 58.200 -0.760 0.000 0.918 241 S CB -0.293 62.539 63.200 -0.613 0.000 0.772 241 S HN 0.342 nan 8.310 nan 0.000 0.531 242 H N -0.135 118.722 119.070 -0.354 0.000 2.575 242 H HA 0.324 4.883 4.556 0.005 0.000 0.256 242 H C 1.729 177.024 175.328 -0.055 0.000 1.162 242 H CA -0.009 55.856 56.048 -0.305 0.000 0.969 242 H CB -0.142 29.292 29.762 -0.546 0.000 1.796 242 H HN 0.380 nan 8.280 nan 0.000 0.607 243 G N 0.830 109.543 108.800 -0.145 0.000 2.450 243 G HA2 0.006 3.969 3.960 0.005 0.000 0.220 243 G HA3 0.006 3.969 3.960 0.005 0.000 0.220 243 G C 1.131 176.157 174.900 0.211 0.000 1.130 243 G CA 0.827 45.948 45.100 0.035 0.000 0.760 243 G HN 0.737 nan 8.290 nan 0.000 0.557 244 G N -1.285 107.582 108.800 0.112 0.000 2.481 244 G HA2 0.336 4.299 3.960 0.005 0.000 0.230 244 G HA3 0.336 4.299 3.960 0.005 0.000 0.230 244 G C 1.164 176.195 174.900 0.218 0.000 1.210 244 G CA 1.060 46.279 45.100 0.199 0.000 0.936 244 G HN 1.949 nan 8.290 nan 0.000 0.583 245 G N -0.548 108.416 108.800 0.273 0.000 2.168 245 G HA2 0.207 4.170 3.960 0.005 0.000 0.257 245 G HA3 0.207 4.170 3.960 0.005 0.000 0.257 245 G C 1.075 176.194 174.900 0.365 0.000 0.997 245 G CA 1.260 46.538 45.100 0.297 0.000 0.708 245 G HN 2.564 nan 8.290 nan 0.000 0.520 246 A N 0.791 123.833 122.820 0.371 0.000 2.545 246 A HA 0.515 4.838 4.320 0.005 0.000 0.253 246 A C -1.248 176.603 177.584 0.444 0.000 1.074 246 A CA -0.061 52.225 52.037 0.415 0.000 0.760 246 A CB 0.265 19.533 19.000 0.447 0.000 1.005 246 A HN 0.263 nan 8.150 nan 0.000 0.506 247 P HA 0.089 nan 4.420 nan 0.000 0.256 247 P C 0.420 177.859 177.300 0.233 0.000 1.689 247 P CA -0.122 63.122 63.100 0.240 0.000 1.124 247 P CB -0.208 31.671 31.700 0.300 0.000 1.766 248 W N 2.777 124.185 121.300 0.179 0.000 3.353 248 W HA 0.243 4.906 4.660 0.004 0.000 0.304 248 W C -0.232 176.343 176.519 0.093 0.000 1.273 248 W CA -0.358 57.072 57.345 0.143 0.000 1.773 248 W CB -0.608 28.940 29.460 0.147 0.000 1.095 248 W HN 0.207 nan 8.180 nan 0.000 0.676 249 Q N 1.270 120.998 119.800 -0.119 0.000 3.082 249 Q HA 0.448 4.791 4.340 0.005 0.000 0.197 249 Q C -0.310 175.658 176.000 -0.053 0.000 1.138 249 Q CA -0.555 55.172 55.803 -0.126 0.000 0.544 249 Q CB 1.017 29.609 28.738 -0.243 0.000 4.702 249 Q HN -0.221 nan 8.270 nan 0.000 0.323 250 S N -0.582 115.107 115.700 -0.018 0.000 2.599 250 S HA 0.716 5.189 4.470 0.005 0.000 0.287 250 S C -0.990 173.681 174.600 0.118 0.000 1.105 250 S CA -0.851 57.366 58.200 0.029 0.000 0.899 250 S CB 1.757 64.948 63.200 -0.014 0.000 1.100 250 S HN 0.617 nan 8.310 nan 0.000 0.482 251 A N 1.383 124.283 122.820 0.133 0.000 2.272 251 A HA 0.780 5.103 4.320 0.005 0.000 0.275 251 A C 0.053 177.765 177.584 0.213 0.000 1.096 251 A CA -0.354 51.782 52.037 0.165 0.000 0.822 251 A CB 0.239 19.334 19.000 0.158 0.000 1.088 251 A HN 0.645 nan 8.150 nan 0.000 0.495 252 S N -0.999 114.835 115.700 0.224 0.000 2.566 252 S HA 0.724 5.197 4.470 0.005 0.000 0.298 252 S C -1.255 173.549 174.600 0.341 0.000 1.083 252 S CA -0.233 58.124 58.200 0.263 0.000 0.978 252 S CB 1.270 64.593 63.200 0.206 0.000 1.073 252 S HN 0.701 nan 8.310 nan 0.000 0.491 253 F N 2.066 122.128 119.950 0.186 0.000 2.569 253 F HA 0.445 4.975 4.527 0.005 0.000 0.312 253 F C -1.318 174.603 175.800 0.201 0.000 1.109 253 F CA -0.734 57.379 58.000 0.188 0.000 0.919 253 F CB 1.471 40.606 39.000 0.226 0.000 1.211 253 F HN 0.533 nan 8.300 nan 0.000 0.446 254 D N 4.947 125.069 120.400 -0.464 0.000 2.460 254 D HA 0.366 5.008 4.640 0.005 0.000 0.232 254 D C 0.547 176.502 176.300 -0.575 0.000 1.079 254 D CA 0.139 53.923 54.000 -0.359 0.000 0.864 254 D CB 1.996 42.665 40.800 -0.218 0.000 1.048 254 D HN 0.809 nan 8.370 nan 0.000 0.523 255 A N 4.275 126.970 122.820 -0.209 0.000 1.940 255 A HA -0.226 4.097 4.320 0.005 0.000 0.219 255 A C 1.766 179.352 177.584 0.004 0.000 1.176 255 A CA 1.413 53.447 52.037 -0.006 0.000 0.631 255 A CB -0.339 18.844 19.000 0.305 0.000 0.814 255 A HN 0.749 nan 8.150 nan 0.000 0.446 256 E N -0.209 120.006 120.200 0.024 0.000 2.204 256 E HA -0.145 4.208 4.350 0.005 0.000 0.195 256 E C 1.431 178.030 176.600 -0.002 0.000 0.990 256 E CA 1.516 57.935 56.400 0.032 0.000 0.821 256 E CB -0.506 29.229 29.700 0.058 0.000 0.750 256 E HN 0.730 nan 8.360 nan 0.000 0.477 257 T N -2.601 111.924 114.554 -0.049 0.000 3.040 257 T HA 0.086 4.439 4.350 0.005 0.000 0.266 257 T C 0.518 175.193 174.700 -0.042 0.000 1.005 257 T CA -0.178 61.907 62.100 -0.025 0.000 0.906 257 T CB -0.028 68.844 68.868 0.007 0.000 1.082 257 T HN 0.240 nan 8.240 nan 0.000 0.531 258 N N 1.560 120.196 118.700 -0.107 0.000 2.727 258 N HA -0.141 4.602 4.740 0.005 0.000 0.251 258 N C -1.381 174.090 175.510 -0.066 0.000 1.040 258 N CA 0.809 53.811 53.050 -0.079 0.000 0.712 258 N CB -0.910 37.596 38.487 0.032 0.000 0.912 258 N HN 0.557 nan 8.380 nan 0.000 0.545 259 T N 1.361 115.781 114.554 -0.223 0.000 2.848 259 T HA 0.469 4.821 4.350 0.005 0.000 0.285 259 T C 0.508 175.183 174.700 -0.041 0.000 0.995 259 T CA -0.536 61.502 62.100 -0.103 0.000 0.970 259 T CB 1.879 70.714 68.868 -0.055 0.000 0.976 259 T HN 0.157 nan 8.240 nan 0.000 0.441 260 I N 3.261 123.928 120.570 0.163 0.000 2.416 260 I HA 0.314 4.487 4.170 0.005 0.000 0.288 260 I C -0.206 175.959 176.117 0.080 0.000 1.051 260 I CA -0.336 61.129 61.300 0.274 0.000 1.375 260 I CB 0.554 38.726 38.000 0.287 0.000 1.407 260 I HN 0.482 nan 8.210 nan 0.000 0.516 261 I N 7.592 128.222 120.570 0.100 0.000 2.382 261 I HA 0.337 4.510 4.170 0.005 0.000 0.285 261 I C -0.624 175.526 176.117 0.056 0.000 1.007 261 I CA -0.567 60.736 61.300 0.006 0.000 1.142 261 I CB 1.333 39.355 38.000 0.038 0.000 1.289 261 I HN 0.232 nan 8.210 nan 0.000 0.453 262 V N 3.403 123.331 119.914 0.023 0.000 2.735 262 V HA 0.730 4.853 4.120 0.005 0.000 0.310 262 V C 0.436 176.536 176.094 0.010 0.000 1.061 262 V CA -0.840 61.498 62.300 0.064 0.000 0.913 262 V CB 1.575 33.493 31.823 0.157 0.000 1.005 262 V HN 0.740 nan 8.190 nan 0.000 0.428 263 G N 1.343 110.158 108.800 0.024 0.000 2.415 263 G HA2 0.621 4.584 3.960 0.005 0.000 0.269 263 G HA3 0.621 4.584 3.960 0.005 0.000 0.269 263 G C -0.157 174.750 174.900 0.013 0.000 1.209 263 G CA 0.023 45.121 45.100 -0.002 0.000 0.835 263 G HN 1.333 nan 8.290 nan 0.000 0.534 264 A N 1.149 123.971 122.820 0.003 0.000 2.305 264 A HA 0.831 5.154 4.320 0.005 0.000 0.322 264 A C 0.767 178.435 177.584 0.139 0.000 1.187 264 A CA 0.066 52.139 52.037 0.060 0.000 0.825 264 A CB 1.069 20.045 19.000 -0.040 0.000 1.164 264 A HN 1.206 nan 8.150 nan 0.000 0.498 265 G N 1.469 110.403 108.800 0.224 0.000 2.580 265 G HA2 0.375 4.338 3.960 0.005 0.000 0.278 265 G HA3 0.375 4.338 3.960 0.005 0.000 0.278 265 G C 0.211 175.284 174.900 0.288 0.000 1.212 265 G CA -0.596 44.689 45.100 0.309 0.000 0.939 265 G HN 1.010 nan 8.290 nan 0.000 0.513 266 N N 0.937 119.809 118.700 0.288 0.000 2.374 266 N HA 0.071 4.814 4.740 0.005 0.000 0.241 266 N C -2.536 173.105 175.510 0.217 0.000 1.262 266 N CA -0.593 52.575 53.050 0.195 0.000 0.880 266 N CB 0.906 39.462 38.487 0.116 0.000 1.105 266 N HN 0.213 nan 8.380 nan 0.000 0.438 267 P HA 0.218 nan 4.420 nan 0.000 0.278 267 P C 0.111 177.558 177.300 0.245 0.000 1.258 267 P CA -0.341 62.897 63.100 0.230 0.000 0.811 267 P CB 0.800 32.578 31.700 0.130 0.000 1.063 268 G N 0.695 109.686 108.800 0.319 0.000 2.522 268 G HA2 0.497 4.460 3.960 0.005 0.000 0.304 268 G HA3 0.497 4.460 3.960 0.005 0.000 0.304 268 G C -2.452 172.572 174.900 0.207 0.000 1.210 268 G CA -1.723 43.573 45.100 0.326 0.000 0.960 268 G HN 0.395 nan 8.290 nan 0.000 0.497 269 P HA -0.133 nan 4.420 nan 0.000 0.271 269 P C 0.377 177.603 177.300 -0.124 0.000 1.228 269 P CA -0.046 62.715 63.100 -0.566 0.000 0.797 269 P CB 0.671 31.526 31.700 -1.409 0.000 0.914 270 W N -1.050 120.070 121.300 -0.299 0.000 2.335 270 W HA -0.067 4.597 4.660 0.006 0.000 0.311 270 W C 1.264 177.606 176.519 -0.296 0.000 1.213 270 W CA 0.670 57.872 57.345 -0.239 0.000 1.274 270 W CB -2.281 27.070 29.460 -0.183 0.000 1.148 270 W HN 0.357 nan 8.180 nan 0.000 0.498 271 N N 1.118 119.761 118.700 -0.094 0.000 2.301 271 N HA -0.127 4.616 4.740 0.005 0.000 0.267 271 N C 1.181 176.518 175.510 -0.287 0.000 1.304 271 N CA 0.967 53.898 53.050 -0.199 0.000 0.851 271 N CB 0.992 39.400 38.487 -0.132 0.000 1.070 271 N HN -0.053 nan 8.380 nan 0.000 0.483 272 T N 4.019 118.268 114.554 -0.509 0.000 2.788 272 T HA -0.083 4.270 4.350 0.005 0.000 0.268 272 T C 1.411 175.649 174.700 -0.769 0.000 1.044 272 T CA 1.015 62.669 62.100 -0.745 0.000 1.139 272 T CB -0.136 68.079 68.868 -1.088 0.000 0.867 272 T HN 0.601 nan 8.240 nan 0.000 0.454 273 W N 0.975 122.183 121.300 -0.155 0.000 2.465 273 W HA 0.189 4.851 4.660 0.003 0.000 0.268 273 W C 2.619 179.081 176.519 -0.095 0.000 1.242 273 W CA 0.435 57.709 57.345 -0.118 0.000 1.248 273 W CB -0.828 28.578 29.460 -0.091 0.000 1.118 273 W HN 0.370 nan 8.180 nan 0.000 0.587 274 A N 0.491 123.330 122.820 0.032 0.000 2.014 274 A HA -0.088 4.235 4.320 0.005 0.000 0.218 274 A C 1.844 179.443 177.584 0.024 0.000 1.163 274 A CA 0.863 52.931 52.037 0.051 0.000 0.652 274 A CB -0.442 18.575 19.000 0.028 0.000 0.808 274 A HN 0.193 nan 8.150 nan 0.000 0.449 275 R N -0.130 120.311 120.500 -0.099 0.000 2.609 275 R HA 0.207 4.550 4.340 0.005 0.000 0.326 275 R C -0.928 175.184 176.300 -0.314 0.000 1.090 275 R CA 0.116 56.118 56.100 -0.164 0.000 1.072 275 R CB 0.421 30.550 30.300 -0.285 0.000 1.330 275 R HN 0.285 nan 8.270 nan 0.000 0.572 276 T N 0.154 114.540 114.554 -0.281 0.000 2.916 276 T HA 0.450 4.803 4.350 0.005 0.000 0.298 276 T C -0.286 174.267 174.700 -0.245 0.000 1.031 276 T CA -0.780 61.098 62.100 -0.370 0.000 0.993 276 T CB 2.069 70.836 68.868 -0.169 0.000 1.045 276 T HN 0.203 nan 8.240 nan 0.000 0.454 277 A N 2.846 125.394 122.820 -0.452 0.000 2.561 277 A HA 0.344 4.667 4.320 0.005 0.000 0.234 277 A C 0.395 177.985 177.584 0.010 0.000 1.055 277 A CA 0.008 51.952 52.037 -0.155 0.000 0.756 277 A CB -0.192 18.786 19.000 -0.037 0.000 0.986 277 A HN 0.772 nan 8.150 nan 0.000 0.505 278 K N 1.160 121.573 120.400 0.022 0.000 2.494 278 K HA 0.360 4.683 4.320 0.005 0.000 0.273 278 K C 1.425 178.044 176.600 0.032 0.000 0.970 278 K CA 1.574 57.876 56.287 0.026 0.000 0.963 278 K CB -0.034 32.472 32.500 0.010 0.000 0.913 278 K HN 1.565 nan 8.250 nan 0.000 0.502 279 G N 1.275 110.078 108.800 0.005 0.000 2.609 279 G HA2 -0.172 3.791 3.960 0.005 0.000 0.288 279 G HA3 -0.172 3.791 3.960 0.005 0.000 0.288 279 G C 0.498 175.445 174.900 0.079 0.000 1.211 279 G CA 0.159 45.272 45.100 0.022 0.000 0.963 279 G HN 1.388 nan 8.290 nan 0.000 0.541 280 G N 0.103 108.974 108.800 0.117 0.000 3.147 280 G HA2 0.133 4.096 3.960 0.005 0.000 0.605 280 G HA3 0.133 4.096 3.960 0.005 0.000 0.605 280 G C -0.187 174.854 174.900 0.235 0.000 1.632 280 G CA 1.002 46.212 45.100 0.183 0.000 1.148 280 G HN 2.002 nan 8.290 nan 0.000 0.587 281 N N 1.235 120.092 118.700 0.262 0.000 2.354 281 N HA 0.523 5.266 4.740 0.005 0.000 0.287 281 N C -2.830 172.819 175.510 0.233 0.000 1.016 281 N CA -2.153 51.052 53.050 0.257 0.000 0.871 281 N CB 2.587 41.215 38.487 0.235 0.000 1.299 281 N HN 0.211 nan 8.380 nan 0.000 0.482 282 P HA 0.315 nan 4.420 nan 0.000 0.232 282 P C -1.548 175.581 177.300 -0.285 0.000 1.814 282 P CA 0.112 63.146 63.100 -0.110 0.000 1.085 282 P CB -0.547 30.948 31.700 -0.341 0.000 1.901 283 H N 0.106 119.219 119.070 0.072 0.000 3.235 283 H HA 0.157 4.716 4.556 0.005 0.000 0.324 283 H C -0.836 174.497 175.328 0.009 0.000 1.059 283 H CA -0.530 55.546 56.048 0.047 0.000 1.497 283 H CB 0.740 30.535 29.762 0.055 0.000 1.986 283 H HN 0.109 nan 8.280 nan 0.000 0.444 284 D N 2.098 122.540 120.400 0.070 0.000 2.904 284 D HA -0.238 4.405 4.640 0.005 0.000 0.231 284 D C -1.357 174.851 176.300 -0.154 0.000 1.185 284 D CA 1.140 55.111 54.000 -0.049 0.000 0.783 284 D CB -0.581 40.190 40.800 -0.048 0.000 0.961 284 D HN 0.477 nan 8.370 nan 0.000 0.409 285 Y N 0.827 121.072 120.300 -0.091 0.000 2.513 285 Y HA 0.211 4.763 4.550 0.004 0.000 0.341 285 Y C -0.174 175.578 175.900 -0.247 0.000 1.075 285 Y CA -1.121 56.885 58.100 -0.157 0.000 1.190 285 Y CB 0.623 38.990 38.460 -0.154 0.000 1.111 285 Y HN -0.007 nan 8.280 nan 0.000 0.644 286 D N 0.446 120.781 120.400 -0.108 0.000 2.399 286 D HA 0.105 4.748 4.640 0.005 0.000 0.241 286 D C 0.027 176.144 176.300 -0.305 0.000 1.133 286 D CA 0.170 54.076 54.000 -0.156 0.000 0.890 286 D CB 1.311 42.049 40.800 -0.104 0.000 1.201 286 D HN 0.192 nan 8.370 nan 0.000 0.432 287 S N 1.521 117.008 115.700 -0.354 0.000 3.489 287 S HA 0.198 4.670 4.470 0.005 0.000 0.227 287 S C 0.692 175.175 174.600 -0.195 0.000 1.360 287 S CA -0.658 57.131 58.200 -0.684 0.000 0.934 287 S CB -0.209 62.466 63.200 -0.875 0.000 1.410 287 S HN 0.237 nan 8.310 nan 0.000 0.483 288 L N 2.590 123.733 121.223 -0.134 0.000 2.593 288 L HA -0.040 4.303 4.340 0.005 0.000 0.287 288 L C 0.626 177.367 176.870 -0.215 0.000 1.243 288 L CA -0.128 54.492 54.840 -0.365 0.000 0.890 288 L CB -0.249 41.346 42.059 -0.772 0.000 1.134 288 L HN 0.678 nan 8.230 nan 0.000 0.502 289 Y N 0.334 120.553 120.300 -0.136 0.000 2.943 289 Y HA -0.282 4.271 4.550 0.005 0.000 0.226 289 Y C 1.364 177.142 175.900 -0.203 0.000 1.062 289 Y CA 0.860 58.627 58.100 -0.555 0.000 1.272 289 Y CB -2.099 35.895 38.460 -0.776 0.000 1.093 289 Y HN 0.651 nan 8.280 nan 0.000 0.663 290 T N -4.263 110.365 114.554 0.122 0.000 2.875 290 T HA 0.534 4.887 4.350 0.005 0.000 0.284 290 T C 0.533 175.358 174.700 0.209 0.000 0.995 290 T CA -0.345 61.869 62.100 0.189 0.000 1.060 290 T CB 1.833 70.817 68.868 0.193 0.000 0.967 290 T HN 0.215 nan 8.240 nan 0.000 0.476 291 S N 1.114 116.929 115.700 0.191 0.000 3.608 291 S HA 0.023 4.496 4.470 0.005 0.000 0.382 291 S C 0.359 175.051 174.600 0.154 0.000 0.945 291 S CA 0.633 58.937 58.200 0.173 0.000 1.256 291 S CB -1.578 61.707 63.200 0.142 0.000 0.913 291 S HN 1.541 nan 8.310 nan 0.000 0.518 292 G N 0.443 109.316 108.800 0.121 0.000 2.649 292 G HA2 0.610 4.573 3.960 0.005 0.000 0.290 292 G HA3 0.610 4.573 3.960 0.005 0.000 0.290 292 G C -1.306 173.509 174.900 -0.141 0.000 1.426 292 G CA -0.783 44.140 45.100 -0.296 0.000 0.794 292 G HN 0.445 nan 8.290 nan 0.000 0.483 293 Q N -0.269 119.312 119.800 -0.365 0.000 2.278 293 Q HA 0.640 4.983 4.340 0.005 0.000 0.257 293 Q C -0.796 175.129 176.000 -0.124 0.000 0.928 293 Q CA -0.774 54.940 55.803 -0.149 0.000 0.932 293 Q CB 2.156 30.846 28.738 -0.079 0.000 1.221 293 Q HN 0.272 nan 8.270 nan 0.000 0.434 294 V N 1.520 121.340 119.914 -0.157 0.000 2.435 294 V HA 0.667 4.790 4.120 0.005 0.000 0.290 294 V C 0.488 176.205 176.094 -0.627 0.000 1.030 294 V CA -0.722 61.422 62.300 -0.260 0.000 0.881 294 V CB 1.455 33.035 31.823 -0.405 0.000 0.983 294 V HN 0.892 nan 8.190 nan 0.000 0.445 295 G N 2.733 110.886 108.800 -1.077 0.000 2.332 295 G HA2 0.596 4.559 3.960 0.005 0.000 0.310 295 G HA3 0.596 4.559 3.960 0.005 0.000 0.310 295 G C -0.996 173.555 174.900 -0.581 0.000 1.123 295 G CA -0.382 43.968 45.100 -1.252 0.000 0.873 295 G HN 0.573 nan 8.290 nan 0.000 0.460 296 V N 1.998 121.728 119.914 -0.306 0.000 2.735 296 V HA 0.276 4.399 4.120 0.005 0.000 0.310 296 V C -0.585 175.430 176.094 -0.132 0.000 1.061 296 V CA -0.829 61.352 62.300 -0.198 0.000 0.913 296 V CB 2.225 33.986 31.823 -0.103 0.000 1.005 296 V HN 0.910 nan 8.190 nan 0.000 0.428 297 D N 5.015 125.298 120.400 -0.196 0.000 2.317 297 D HA 0.314 4.957 4.640 0.005 0.000 0.252 297 D C -1.692 174.537 176.300 -0.119 0.000 1.174 297 D CA -1.337 52.580 54.000 -0.139 0.000 0.866 297 D CB 1.986 42.683 40.800 -0.172 0.000 1.127 297 D HN 0.207 nan 8.370 nan 0.000 0.467 298 P HA -0.140 nan 4.420 nan 0.000 0.218 298 P C 0.961 178.462 177.300 0.335 0.000 1.149 298 P CA 0.908 64.175 63.100 0.279 0.000 0.817 298 P CB 0.122 31.966 31.700 0.241 0.000 0.785 299 S N -1.047 114.724 115.700 0.119 0.000 2.395 299 S HA -0.057 4.416 4.470 0.005 0.000 0.225 299 S C 1.838 176.459 174.600 0.034 0.000 1.027 299 S CA 1.371 59.632 58.200 0.101 0.000 0.965 299 S CB -0.984 62.234 63.200 0.030 0.000 0.812 299 S HN 0.264 nan 8.310 nan 0.000 0.482 300 S N -0.573 114.985 115.700 -0.237 0.000 2.604 300 S HA 0.540 5.013 4.470 0.005 0.000 0.235 300 S C 1.365 175.366 174.600 -0.999 0.000 1.043 300 S CA 0.291 58.244 58.200 -0.411 0.000 0.997 300 S CB 0.131 63.172 63.200 -0.265 0.000 0.956 300 S HN 1.286 nan 8.310 nan 0.000 0.535 301 G N 1.790 109.662 108.800 -1.547 0.000 2.176 301 G HA2 -0.239 3.724 3.960 0.005 0.000 0.252 301 G HA3 -0.239 3.724 3.960 0.005 0.000 0.252 301 G C -0.375 174.008 174.900 -0.862 0.000 1.024 301 G CA 0.259 44.213 45.100 -1.909 0.000 0.755 301 G HN 0.679 nan 8.290 nan 0.000 0.507 302 E N -0.683 119.177 120.200 -0.567 0.000 2.283 302 E HA 0.552 4.905 4.350 0.005 0.000 0.271 302 E C 0.271 176.684 176.600 -0.312 0.000 1.031 302 E CA -1.082 55.101 56.400 -0.362 0.000 0.868 302 E CB 2.042 31.590 29.700 -0.253 0.000 1.094 302 E HN 0.054 nan 8.360 nan 0.000 0.401 303 V N 3.442 123.192 119.914 -0.273 0.000 2.479 303 V HA -0.043 4.080 4.120 0.005 0.000 0.281 303 V C 1.164 177.135 176.094 -0.206 0.000 1.031 303 V CA 0.369 62.508 62.300 -0.269 0.000 1.038 303 V CB 0.588 32.186 31.823 -0.374 0.000 0.981 303 V HN 0.656 nan 8.190 nan 0.000 0.478 304 K N 5.092 125.361 120.400 -0.219 0.000 1.995 304 K HA 0.090 4.412 4.320 0.005 0.000 0.207 304 K C 0.449 177.063 176.600 0.024 0.000 1.041 304 K CA 1.161 57.380 56.287 -0.113 0.000 0.942 304 K CB 0.306 32.732 32.500 -0.124 0.000 0.731 304 K HN 0.843 nan 8.250 nan 0.000 0.439 305 W N -1.355 119.941 121.300 -0.007 0.000 3.018 305 W HA 0.559 5.222 4.660 0.005 0.000 0.352 305 W C -1.677 174.920 176.519 0.130 0.000 1.230 305 W CA -1.015 56.355 57.345 0.043 0.000 1.162 305 W CB 0.518 29.991 29.460 0.022 0.000 1.483 305 W HN -0.134 nan 8.180 nan 0.000 0.584 306 F N 2.353 122.570 119.950 0.446 0.000 2.622 306 F HA 0.501 5.032 4.527 0.005 0.000 0.318 306 F C -2.359 173.620 175.800 0.298 0.000 1.135 306 F CA -1.542 56.609 58.000 0.252 0.000 1.015 306 F CB 1.584 40.646 39.000 0.103 0.000 1.275 306 F HN 0.324 nan 8.300 nan 0.000 0.457 307 Y N 6.475 126.421 120.300 -0.589 0.000 2.338 307 Y HA 0.436 4.988 4.550 0.004 0.000 0.328 307 Y C -0.717 174.462 175.900 -1.202 0.000 0.965 307 Y CA -0.540 57.162 58.100 -0.663 0.000 1.208 307 Y CB 1.137 39.356 38.460 -0.401 0.000 1.132 307 Y HN 0.772 nan 8.280 nan 0.000 0.469 308 Q N 3.899 122.667 119.800 -1.720 0.000 2.259 308 Q HA 0.225 4.568 4.340 0.005 0.000 0.249 308 Q C -0.509 174.765 176.000 -1.208 0.000 0.914 308 Q CA -0.195 54.833 55.803 -1.293 0.000 0.904 308 Q CB 0.936 29.316 28.738 -0.596 0.000 1.213 308 Q HN 0.993 nan 8.270 nan 0.000 0.428 309 H N 0.855 119.589 119.070 -0.561 0.000 2.516 309 H HA 0.229 4.788 4.556 0.004 0.000 0.284 309 H C -0.265 175.011 175.328 -0.087 0.000 0.999 309 H CA 0.335 56.126 56.048 -0.428 0.000 1.303 309 H CB 0.909 30.401 29.762 -0.450 0.000 1.452 309 H HN 0.432 nan 8.280 nan 0.000 0.530 310 T N 2.774 117.375 114.554 0.078 0.000 3.141 310 T HA 0.135 4.488 4.350 0.005 0.000 0.377 310 T C -2.030 172.712 174.700 0.071 0.000 1.258 310 T CA -1.261 60.926 62.100 0.145 0.000 1.263 310 T CB 1.534 70.490 68.868 0.147 0.000 1.066 310 T HN 0.029 nan 8.240 nan 0.000 0.546 311 P HA -0.157 nan 4.420 nan 0.000 0.218 311 P C 0.273 177.559 177.300 -0.024 0.000 1.154 311 P CA 1.323 64.423 63.100 -0.000 0.000 0.872 311 P CB 0.146 31.850 31.700 0.006 0.000 0.790 312 N N -0.835 117.854 118.700 -0.018 0.000 2.727 312 N HA 0.054 4.797 4.740 0.005 0.000 0.252 312 N C -1.000 174.389 175.510 -0.202 0.000 1.283 312 N CA -0.405 52.550 53.050 -0.159 0.000 0.782 312 N CB 0.138 38.485 38.487 -0.234 0.000 1.199 312 N HN -0.301 nan 8.380 nan 0.000 0.520 313 D N 2.599 122.916 120.400 -0.138 0.000 2.376 313 D HA 0.006 4.649 4.640 0.005 0.000 0.278 313 D C 1.011 177.075 176.300 -0.393 0.000 1.384 313 D CA 0.210 54.124 54.000 -0.142 0.000 1.033 313 D CB 0.924 41.684 40.800 -0.065 0.000 1.102 313 D HN 0.688 nan 8.370 nan 0.000 0.530 314 A N 4.524 126.873 122.820 -0.786 0.000 1.984 314 A HA -0.043 4.280 4.320 0.005 0.000 0.214 314 A C 1.541 178.580 177.584 -0.909 0.000 1.173 314 A CA 0.092 51.466 52.037 -1.105 0.000 0.673 314 A CB -0.072 17.844 19.000 -1.807 0.000 0.830 314 A HN 0.650 nan 8.150 nan 0.000 0.453 315 W N -0.226 120.773 121.300 -0.502 0.000 3.290 315 W HA 0.213 4.877 4.660 0.006 0.000 0.287 315 W C 0.164 176.006 176.519 -1.128 0.000 1.288 315 W CA 0.238 57.033 57.345 -0.917 0.000 1.725 315 W CB -0.488 27.839 29.460 -1.888 0.000 1.103 315 W HN 0.577 nan 8.180 nan 0.000 0.670 316 D N 0.441 120.377 120.400 -0.773 0.000 2.737 316 D HA -0.261 4.382 4.640 0.005 0.000 0.238 316 D C -0.416 175.666 176.300 -0.364 0.000 1.157 316 D CA 0.501 54.005 54.000 -0.828 0.000 0.694 316 D CB -1.514 38.119 40.800 -1.945 0.000 1.021 316 D HN -0.121 nan 8.370 nan 0.000 0.420 317 F N 1.228 121.061 119.950 -0.195 0.000 2.980 317 F HA 0.303 4.832 4.527 0.004 0.000 0.299 317 F C 1.221 177.004 175.800 -0.028 0.000 1.211 317 F CA -0.805 57.119 58.000 -0.127 0.000 1.328 317 F CB -0.406 38.480 39.000 -0.191 0.000 1.154 317 F HN 0.066 nan 8.300 nan 0.000 0.528 318 S N 0.860 116.675 115.700 0.193 0.000 3.480 318 S HA 0.014 4.487 4.470 0.005 0.000 0.411 318 S C 1.349 176.063 174.600 0.190 0.000 1.164 318 S CA 0.529 58.879 58.200 0.249 0.000 1.084 318 S CB -0.224 63.243 63.200 0.446 0.000 0.759 318 S HN 0.689 nan 8.310 nan 0.000 0.515 319 G N 3.535 112.430 108.800 0.157 0.000 3.814 319 G HA2 0.190 4.153 3.960 0.005 0.000 0.293 319 G HA3 0.190 4.153 3.960 0.005 0.000 0.293 319 G C 0.493 175.438 174.900 0.074 0.000 1.243 319 G CA -0.322 44.844 45.100 0.110 0.000 1.053 319 G HN 0.892 nan 8.290 nan 0.000 0.562 320 N N -1.184 117.524 118.700 0.013 0.000 2.235 320 N HA 0.081 4.824 4.740 0.005 0.000 0.231 320 N C 0.169 175.618 175.510 -0.102 0.000 1.177 320 N CA -0.716 52.291 53.050 -0.072 0.000 0.874 320 N CB 0.328 38.671 38.487 -0.240 0.000 1.097 320 N HN -0.100 nan 8.380 nan 0.000 0.518 321 N N 2.483 121.195 118.700 0.019 0.000 2.273 321 N HA -0.087 4.656 4.740 0.005 0.000 0.227 321 N C 0.269 175.826 175.510 0.078 0.000 1.292 321 N CA 0.235 53.254 53.050 -0.051 0.000 0.875 321 N CB 0.387 38.712 38.487 -0.271 0.000 1.105 321 N HN 0.452 nan 8.380 nan 0.000 0.434 322 E N 0.680 120.914 120.200 0.057 0.000 2.422 322 E HA 0.001 4.354 4.350 0.005 0.000 0.260 322 E C -0.798 175.892 176.600 0.151 0.000 1.108 322 E CA 0.135 56.612 56.400 0.129 0.000 0.943 322 E CB 0.350 30.140 29.700 0.150 0.000 0.961 322 E HN 0.355 nan 8.360 nan 0.000 0.443 323 L N 2.266 123.572 121.223 0.139 0.000 2.295 323 L HA 0.262 4.605 4.340 0.005 0.000 0.281 323 L C -0.035 176.896 176.870 0.103 0.000 1.018 323 L CA -1.037 53.865 54.840 0.105 0.000 0.841 323 L CB 1.562 43.680 42.059 0.097 0.000 1.218 323 L HN 0.445 nan 8.230 nan 0.000 0.424 324 V N 4.899 124.859 119.914 0.077 0.000 2.407 324 V HA 0.445 4.568 4.120 0.005 0.000 0.278 324 V C 0.071 176.263 176.094 0.164 0.000 1.037 324 V CA -0.453 61.941 62.300 0.156 0.000 0.900 324 V CB 1.263 33.236 31.823 0.250 0.000 0.983 324 V HN 0.588 nan 8.190 nan 0.000 0.459 325 L N 8.266 129.576 121.223 0.145 0.000 2.361 325 L HA 0.407 4.750 4.340 0.005 0.000 0.278 325 L C -0.058 176.981 176.870 0.283 0.000 1.113 325 L CA -0.001 54.904 54.840 0.107 0.000 0.849 325 L CB 0.161 42.040 42.059 -0.300 0.000 1.155 325 L HN 0.858 nan 8.230 nan 0.000 0.452 326 F N 0.704 120.661 119.950 0.012 0.000 2.611 326 F HA 0.551 5.080 4.527 0.004 0.000 0.324 326 F C -0.597 175.236 175.800 0.055 0.000 1.061 326 F CA -2.281 55.696 58.000 -0.038 0.000 0.954 326 F CB 0.667 39.492 39.000 -0.291 0.000 1.301 326 F HN 0.154 nan 8.300 nan 0.000 0.482 327 D N 1.771 122.142 120.400 -0.049 0.000 2.380 327 D HA 0.094 4.737 4.640 0.005 0.000 0.230 327 D C -1.170 174.882 176.300 -0.413 0.000 1.154 327 D CA 0.269 54.160 54.000 -0.181 0.000 0.859 327 D CB 0.151 40.934 40.800 -0.028 0.000 1.045 327 D HN 0.533 nan 8.370 nan 0.000 0.495 328 Y N 2.817 122.659 120.300 -0.763 0.000 2.436 328 Y HA 0.169 4.721 4.550 0.004 0.000 0.343 328 Y C 0.302 176.049 175.900 -0.255 0.000 1.008 328 Y CA -0.692 57.017 58.100 -0.653 0.000 1.241 328 Y CB 0.697 38.787 38.460 -0.616 0.000 1.153 328 Y HN -0.038 nan 8.280 nan 0.000 0.521 329 K N 6.648 126.711 120.400 -0.561 0.000 2.229 329 K HA 0.479 4.802 4.320 0.005 0.000 0.247 329 K C 0.779 176.936 176.600 -0.738 0.000 1.117 329 K CA 0.288 56.300 56.287 -0.459 0.000 1.036 329 K CB -0.592 31.776 32.500 -0.221 0.000 1.654 329 K HN 0.830 nan 8.250 nan 0.000 0.405 330 A N 3.253 125.519 122.820 -0.923 0.000 2.262 330 A HA -0.293 4.030 4.320 0.005 0.000 0.280 330 A C 1.411 178.736 177.584 -0.431 0.000 3.215 330 A CA 2.444 54.041 52.037 -0.732 0.000 1.023 330 A CB -0.491 18.369 19.000 -0.234 0.000 0.585 330 A HN 0.652 nan 8.150 nan 0.000 0.462 331 K N -2.125 118.144 120.400 -0.218 0.000 2.434 331 K HA 0.119 4.442 4.320 0.005 0.000 0.170 331 K C -1.410 175.138 176.600 -0.087 0.000 1.738 331 K CA 0.819 57.040 56.287 -0.109 0.000 1.027 331 K CB 0.520 32.997 32.500 -0.038 0.000 1.595 331 K HN 0.672 nan 8.250 nan 0.000 0.546 332 D N -0.868 119.471 120.400 -0.102 0.000 2.508 332 D HA 0.327 4.970 4.640 0.005 0.000 0.162 332 D C 0.416 176.670 176.300 -0.076 0.000 1.175 332 D CA 1.223 55.178 54.000 -0.075 0.000 1.295 332 D CB -0.147 40.623 40.800 -0.051 0.000 1.603 332 D HN 0.227 nan 8.370 nan 0.000 0.645 333 G N 3.443 112.193 108.800 -0.083 0.000 3.922 333 G HA2 -0.259 3.704 3.960 0.005 0.000 0.208 333 G HA3 -0.259 3.704 3.960 0.005 0.000 0.208 333 G C -0.161 174.691 174.900 -0.081 0.000 1.491 333 G CA -0.037 45.020 45.100 -0.072 0.000 1.017 333 G HN 0.468 nan 8.290 nan 0.000 0.603 334 K N 2.763 123.111 120.400 -0.087 0.000 2.278 334 K HA 0.505 4.828 4.320 0.005 0.000 0.289 334 K C 0.850 177.384 176.600 -0.109 0.000 1.080 334 K CA 0.118 56.356 56.287 -0.080 0.000 0.934 334 K CB 0.294 32.758 32.500 -0.060 0.000 1.093 334 K HN 0.765 nan 8.250 nan 0.000 0.459 335 I N 0.336 120.849 120.570 -0.094 0.000 2.587 335 I HA 0.150 4.323 4.170 0.005 0.000 0.284 335 I C -0.464 175.608 176.117 -0.074 0.000 1.134 335 I CA -0.623 60.614 61.300 -0.104 0.000 1.410 335 I CB 0.443 38.397 38.000 -0.077 0.000 1.392 335 I HN 0.038 nan 8.210 nan 0.000 0.545 336 V N 6.348 126.220 119.914 -0.069 0.000 2.459 336 V HA 0.322 4.445 4.120 0.005 0.000 0.295 336 V C 0.280 176.334 176.094 -0.066 0.000 1.029 336 V CA -0.915 61.365 62.300 -0.032 0.000 0.874 336 V CB 1.413 33.264 31.823 0.046 0.000 0.985 336 V HN 0.672 nan 8.190 nan 0.000 0.438 337 K N 3.812 124.174 120.400 -0.063 0.000 2.292 337 K HA 0.648 4.971 4.320 0.005 0.000 0.290 337 K C -0.063 176.488 176.600 -0.081 0.000 1.083 337 K CA 0.113 56.364 56.287 -0.060 0.000 0.918 337 K CB 1.094 33.578 32.500 -0.026 0.000 1.089 337 K HN 0.831 nan 8.250 nan 0.000 0.473 338 A N 2.601 125.361 122.820 -0.100 0.000 2.435 338 A HA 0.537 4.860 4.320 0.005 0.000 0.296 338 A C -0.412 177.220 177.584 0.079 0.000 1.147 338 A CA -0.603 51.390 52.037 -0.074 0.000 0.775 338 A CB 1.649 20.535 19.000 -0.189 0.000 1.340 338 A HN 0.479 nan 8.150 nan 0.000 0.427 339 T N 0.614 115.208 114.554 0.067 0.000 2.875 339 T HA 0.628 4.981 4.350 0.005 0.000 0.284 339 T C -0.118 174.614 174.700 0.053 0.000 0.995 339 T CA 0.444 62.594 62.100 0.084 0.000 1.060 339 T CB 0.916 69.815 68.868 0.052 0.000 0.967 339 T HN 1.313 nan 8.240 nan 0.000 0.476 340 A N 3.300 126.068 122.820 -0.087 0.000 2.414 340 A HA 0.739 5.062 4.320 0.005 0.000 0.306 340 A C -1.187 176.103 177.584 -0.490 0.000 1.054 340 A CA -0.587 51.158 52.037 -0.487 0.000 0.724 340 A CB 1.086 19.393 19.000 -1.155 0.000 1.267 340 A HN 1.009 nan 8.150 nan 0.000 0.418 341 H N 0.516 119.035 119.070 -0.919 0.000 3.087 341 H HA 0.596 5.154 4.556 0.005 0.000 0.348 341 H C -0.909 173.865 175.328 -0.924 0.000 1.092 341 H CA 0.301 55.941 56.048 -0.680 0.000 1.285 341 H CB 1.534 31.104 29.762 -0.320 0.000 1.875 341 H HN 0.945 nan 8.280 nan 0.000 0.512 342 A N 4.744 126.934 122.820 -1.050 0.000 2.540 342 A HA 0.306 4.629 4.320 0.005 0.000 0.340 342 A C -0.357 176.838 177.584 -0.648 0.000 1.424 342 A CA -0.569 50.939 52.037 -0.882 0.000 0.940 342 A CB -0.125 18.274 19.000 -1.001 0.000 1.149 342 A HN 0.839 nan 8.150 nan 0.000 0.505 343 D N 0.614 120.872 120.400 -0.237 0.000 2.377 343 D HA 0.221 4.864 4.640 0.005 0.000 0.245 343 D C 1.447 177.769 176.300 0.036 0.000 1.196 343 D CA -0.362 53.552 54.000 -0.143 0.000 0.962 343 D CB 0.778 41.702 40.800 0.206 0.000 1.127 343 D HN 0.363 nan 8.370 nan 0.000 0.471 344 R N 0.829 121.304 120.500 -0.041 0.000 2.105 344 R HA -0.136 4.207 4.340 0.005 0.000 0.239 344 R C 0.964 177.037 176.300 -0.378 0.000 1.135 344 R CA 1.012 57.071 56.100 -0.070 0.000 0.967 344 R CB -0.820 29.502 30.300 0.037 0.000 0.861 344 R HN 0.549 nan 8.270 nan 0.000 0.442 345 N N 0.091 118.466 118.700 -0.541 0.000 2.466 345 N HA 0.003 4.746 4.740 0.005 0.000 0.211 345 N C 0.875 176.158 175.510 -0.379 0.000 1.256 345 N CA 0.850 53.279 53.050 -1.035 0.000 0.840 345 N CB 0.051 38.084 38.487 -0.757 0.000 1.079 345 N HN 0.299 nan 8.380 nan 0.000 0.466 346 G N -1.595 106.936 108.800 -0.449 0.000 2.245 346 G HA2 -0.290 3.673 3.960 0.005 0.000 0.264 346 G HA3 -0.290 3.673 3.960 0.005 0.000 0.264 346 G C -0.241 174.064 174.900 -0.992 0.000 0.985 346 G CA 0.430 45.013 45.100 -0.862 0.000 0.625 346 G HN 0.377 nan 8.290 nan 0.000 0.536 347 F N -0.688 119.203 119.950 -0.099 0.000 2.470 347 F HA 0.755 5.283 4.527 0.002 0.000 0.329 347 F C 0.070 175.892 175.800 0.036 0.000 1.072 347 F CA -1.455 56.496 58.000 -0.082 0.000 0.989 347 F CB 1.316 40.138 39.000 -0.296 0.000 1.193 347 F HN -0.026 nan 8.300 nan 0.000 0.481 348 F N 2.103 121.899 119.950 -0.256 0.000 2.411 348 F HA 0.475 5.005 4.527 0.004 0.000 0.352 348 F C -1.191 174.164 175.800 -0.740 0.000 1.123 348 F CA -0.919 56.745 58.000 -0.560 0.000 1.044 348 F CB 0.473 38.850 39.000 -1.038 0.000 1.135 348 F HN 0.249 nan 8.300 nan 0.000 0.461 349 Y N 4.528 124.570 120.300 -0.430 0.000 2.331 349 Y HA 0.543 5.097 4.550 0.006 0.000 0.338 349 Y C -0.518 175.179 175.900 -0.338 0.000 0.992 349 Y CA -1.083 56.861 58.100 -0.261 0.000 1.121 349 Y CB 1.569 39.990 38.460 -0.065 0.000 1.184 349 Y HN 0.196 nan 8.280 nan 0.000 0.469 350 V N 5.083 124.912 119.914 -0.143 0.000 2.313 350 V HA 0.397 4.520 4.120 0.005 0.000 0.278 350 V C -0.362 175.571 176.094 -0.268 0.000 1.017 350 V CA -0.761 61.412 62.300 -0.212 0.000 0.823 350 V CB 0.895 32.512 31.823 -0.344 0.000 1.010 350 V HN 0.528 nan 8.190 nan 0.000 0.443 351 V N 3.495 123.261 119.914 -0.247 0.000 2.513 351 V HA 0.387 4.510 4.120 0.005 0.000 0.299 351 V C -0.048 175.870 176.094 -0.293 0.000 1.035 351 V CA -0.590 61.510 62.300 -0.333 0.000 0.889 351 V CB 2.161 33.762 31.823 -0.370 0.000 0.988 351 V HN 0.879 nan 8.190 nan 0.000 0.440 352 D N 4.220 124.409 120.400 -0.353 0.000 2.339 352 D HA 0.096 4.739 4.640 0.005 0.000 0.256 352 D C 1.199 177.234 176.300 -0.442 0.000 1.214 352 D CA -0.342 53.469 54.000 -0.314 0.000 0.877 352 D CB 0.952 41.580 40.800 -0.287 0.000 1.111 352 D HN 0.666 nan 8.370 nan 0.000 0.478 353 R N 1.941 122.278 120.500 -0.272 0.000 2.313 353 R HA -0.040 4.302 4.340 0.005 0.000 0.199 353 R C 1.373 177.561 176.300 -0.186 0.000 0.958 353 R CA 0.460 56.451 56.100 -0.181 0.000 1.047 353 R CB -0.149 30.164 30.300 0.023 0.000 0.955 353 R HN 0.287 nan 8.270 nan 0.000 0.481 354 S N 1.572 117.123 115.700 -0.248 0.000 2.461 354 S HA -0.075 4.398 4.470 0.005 0.000 0.228 354 S C 0.856 175.267 174.600 -0.316 0.000 1.005 354 S CA 0.770 58.868 58.200 -0.171 0.000 0.942 354 S CB -0.090 63.043 63.200 -0.111 0.000 0.776 354 S HN 0.694 nan 8.310 nan 0.000 0.514 355 N N -1.084 117.206 118.700 -0.683 0.000 1.958 355 N HA 0.201 4.944 4.740 0.005 0.000 0.223 355 N C 0.649 175.466 175.510 -1.155 0.000 1.395 355 N CA 0.158 52.730 53.050 -0.797 0.000 0.737 355 N CB -0.363 37.922 38.487 -0.336 0.000 1.155 355 N HN 0.539 nan 8.380 nan 0.000 0.529 356 G N 0.990 108.755 108.800 -1.725 0.000 2.298 356 G HA2 -0.249 3.714 3.960 0.005 0.000 0.287 356 G HA3 -0.249 3.714 3.960 0.005 0.000 0.287 356 G C -0.894 173.702 174.900 -0.506 0.000 1.075 356 G CA 0.038 44.404 45.100 -1.223 0.000 0.960 356 G HN 0.273 nan 8.290 nan 0.000 0.502 357 K N 0.025 120.145 120.400 -0.467 0.000 2.293 357 K HA 0.457 4.780 4.320 0.005 0.000 0.267 357 K C 0.404 176.801 176.600 -0.339 0.000 1.010 357 K CA -1.287 54.820 56.287 -0.299 0.000 0.875 357 K CB 1.701 34.073 32.500 -0.212 0.000 1.106 357 K HN 0.338 nan 8.250 nan 0.000 0.450 358 L N 3.428 124.429 121.223 -0.369 0.000 2.540 358 L HA -0.062 4.281 4.340 0.005 0.000 0.276 358 L C 0.928 177.662 176.870 -0.227 0.000 1.212 358 L CA 1.133 55.725 54.840 -0.414 0.000 0.893 358 L CB 0.565 42.382 42.059 -0.403 0.000 1.138 358 L HN 0.495 nan 8.230 nan 0.000 0.491 359 Q N 2.597 122.268 119.800 -0.214 0.000 2.511 359 Q HA 0.285 4.628 4.340 0.005 0.000 0.236 359 Q C -0.073 175.885 176.000 -0.069 0.000 0.893 359 Q CA 0.418 56.144 55.803 -0.129 0.000 0.947 359 Q CB 0.311 28.936 28.738 -0.188 0.000 1.110 359 Q HN 0.738 nan 8.270 nan 0.000 0.591 360 N N -0.584 118.058 118.700 -0.096 0.000 2.405 360 N HA 0.597 5.340 4.740 0.005 0.000 0.274 360 N C -2.059 173.460 175.510 0.015 0.000 1.170 360 N CA -0.169 52.905 53.050 0.039 0.000 0.848 360 N CB 2.139 40.706 38.487 0.135 0.000 1.629 360 N HN 0.030 nan 8.380 nan 0.000 0.481 361 A N 1.456 124.318 122.820 0.069 0.000 2.517 361 A HA 0.781 5.104 4.320 0.005 0.000 0.297 361 A C -1.707 175.922 177.584 0.075 0.000 1.050 361 A CA -0.569 51.383 52.037 -0.143 0.000 0.694 361 A CB 0.501 19.338 19.000 -0.272 0.000 1.277 361 A HN 0.700 nan 8.150 nan 0.000 0.400 362 F N -0.345 119.645 119.950 0.068 0.000 2.770 362 F HA 0.809 5.338 4.527 0.004 0.000 0.313 362 F C -3.400 172.597 175.800 0.328 0.000 1.154 362 F CA -2.479 55.638 58.000 0.195 0.000 0.923 362 F CB 0.727 39.783 39.000 0.093 0.000 1.301 362 F HN 0.296 nan 8.300 nan 0.000 0.449 363 P HA 0.278 nan 4.420 nan 0.000 0.275 363 P C -0.235 177.142 177.300 0.127 0.000 1.228 363 P CA -0.033 63.058 63.100 -0.015 0.000 0.786 363 P CB 0.404 32.048 31.700 -0.094 0.000 0.927 364 F N 0.413 120.307 119.950 -0.093 0.000 2.767 364 F HA 0.347 4.878 4.527 0.006 0.000 0.323 364 F C -0.177 175.601 175.800 -0.036 0.000 1.091 364 F CA -0.561 57.417 58.000 -0.036 0.000 1.192 364 F CB -0.197 38.772 39.000 -0.052 0.000 1.056 364 F HN 0.001 nan 8.300 nan 0.000 0.571 365 V N -1.365 118.274 119.914 -0.459 0.000 2.680 365 V HA 0.501 4.624 4.120 0.005 0.000 0.309 365 V C 0.088 176.157 176.094 -0.043 0.000 1.052 365 V CA -1.046 61.165 62.300 -0.148 0.000 0.908 365 V CB 1.357 33.018 31.823 -0.270 0.000 1.001 365 V HN -0.068 nan 8.190 nan 0.000 0.431 366 D N 2.958 123.456 120.400 0.162 0.000 1.440 366 D HA -0.160 4.483 4.640 0.005 0.000 0.325 366 D C 0.685 176.905 176.300 -0.134 0.000 1.491 366 D CA 1.937 55.894 54.000 -0.071 0.000 1.210 366 D CB -0.232 40.457 40.800 -0.185 0.000 2.353 366 D HN 0.880 nan 8.370 nan 0.000 0.734 367 N N 0.202 118.802 118.700 -0.167 0.000 3.027 367 N HA 0.148 4.891 4.740 0.005 0.000 0.309 367 N C -0.569 174.880 175.510 -0.101 0.000 1.222 367 N CA -0.042 52.940 53.050 -0.114 0.000 1.187 367 N CB -0.487 37.935 38.487 -0.108 0.000 1.458 367 N HN 0.226 nan 8.380 nan 0.000 0.535 368 I N 0.293 120.785 120.570 -0.130 0.000 2.588 368 I HA -0.030 4.143 4.170 0.005 0.000 0.283 368 I C 1.634 177.708 176.117 -0.072 0.000 1.119 368 I CA 0.257 61.481 61.300 -0.127 0.000 1.419 368 I CB 0.948 38.778 38.000 -0.284 0.000 1.394 368 I HN 0.429 nan 8.210 nan 0.000 0.562 369 T N 2.005 116.552 114.554 -0.012 0.000 2.958 369 T HA -0.003 4.350 4.350 0.005 0.000 0.256 369 T C 1.176 175.899 174.700 0.039 0.000 0.983 369 T CA -0.404 61.709 62.100 0.021 0.000 0.924 369 T CB -0.041 68.876 68.868 0.082 0.000 1.136 369 T HN 0.801 nan 8.240 nan 0.000 0.506 370 W N 2.594 123.841 121.300 -0.089 0.000 2.770 370 W HA 0.687 5.353 4.660 0.010 0.000 0.256 370 W C -0.001 176.489 176.519 -0.050 0.000 1.291 370 W CA -0.049 57.194 57.345 -0.171 0.000 1.396 370 W CB -0.391 28.670 29.460 -0.665 0.000 1.114 370 W HN 0.449 nan 8.180 nan 0.000 0.637 371 A N 0.985 123.230 122.820 -0.958 0.000 2.547 371 A HA 0.441 4.764 4.320 0.005 0.000 0.297 371 A C 0.648 177.988 177.584 -0.407 0.000 1.056 371 A CA 0.168 51.660 52.037 -0.907 0.000 0.688 371 A CB 1.009 18.848 19.000 -1.936 0.000 1.282 371 A HN 0.118 nan 8.150 nan 0.000 0.400 372 S N 0.585 116.156 115.700 -0.216 0.000 2.439 372 S HA 0.311 4.784 4.470 0.005 0.000 0.224 372 S C 0.577 175.269 174.600 0.154 0.000 1.029 372 S CA 1.357 59.568 58.200 0.017 0.000 0.946 372 S CB -0.553 62.722 63.200 0.125 0.000 0.797 372 S HN 1.802 nan 8.310 nan 0.000 0.504 373 H N -1.822 117.132 119.070 -0.193 0.000 2.849 373 H HA 0.581 5.141 4.556 0.006 0.000 0.271 373 H C -1.702 173.359 175.328 -0.445 0.000 1.461 373 H CA -1.275 54.624 56.048 -0.248 0.000 1.146 373 H CB 0.082 29.786 29.762 -0.097 0.000 1.834 373 H HN 0.030 nan 8.280 nan 0.000 0.555 374 I N 1.948 122.232 120.570 -0.476 0.000 2.405 374 I HA 0.149 4.322 4.170 0.005 0.000 0.280 374 I C -0.290 175.751 176.117 -0.127 0.000 1.027 374 I CA -0.471 60.590 61.300 -0.398 0.000 1.161 374 I CB 0.302 38.120 38.000 -0.304 0.000 1.300 374 I HN 0.751 nan 8.210 nan 0.000 0.463 375 D N 5.036 125.315 120.400 -0.202 0.000 2.518 375 D HA -0.066 4.577 4.640 0.005 0.000 0.270 375 D C 1.116 177.423 176.300 0.012 0.000 1.338 375 D CA 0.178 54.166 54.000 -0.021 0.000 0.983 375 D CB 0.780 41.544 40.800 -0.060 0.000 1.126 375 D HN 0.330 nan 8.370 nan 0.000 0.543 376 L N 3.606 124.857 121.223 0.046 0.000 2.201 376 L HA -0.120 4.223 4.340 0.005 0.000 0.212 376 L C 2.222 179.107 176.870 0.025 0.000 1.105 376 L CA 1.445 56.306 54.840 0.034 0.000 0.775 376 L CB -0.424 41.660 42.059 0.041 0.000 0.913 376 L HN 0.500 nan 8.230 nan 0.000 0.440 377 K N -3.126 117.289 120.400 0.025 0.000 2.361 377 K HA 0.015 4.338 4.320 0.005 0.000 0.196 377 K C 1.637 178.248 176.600 0.018 0.000 1.039 377 K CA 1.204 57.501 56.287 0.016 0.000 1.001 377 K CB -0.472 32.036 32.500 0.013 0.000 0.795 377 K HN -0.058 nan 8.250 nan 0.000 0.495 378 T N -0.694 113.873 114.554 0.022 0.000 3.001 378 T HA 0.220 4.573 4.350 0.005 0.000 0.251 378 T C 1.031 175.759 174.700 0.046 0.000 1.040 378 T CA 0.458 62.572 62.100 0.024 0.000 0.985 378 T CB -0.222 68.653 68.868 0.010 0.000 1.011 378 T HN 0.557 nan 8.240 nan 0.000 0.509 379 G N 2.218 111.063 108.800 0.076 0.000 2.180 379 G HA2 -0.261 3.702 3.960 0.005 0.000 0.263 379 G HA3 -0.261 3.702 3.960 0.005 0.000 0.263 379 G C 0.142 175.118 174.900 0.127 0.000 0.989 379 G CA 0.222 45.427 45.100 0.175 0.000 0.692 379 G HN 0.494 nan 8.290 nan 0.000 0.526 380 R N 0.418 120.945 120.500 0.045 0.000 2.562 380 R HA 0.437 4.780 4.340 0.005 0.000 0.298 380 R C -2.548 173.725 176.300 -0.044 0.000 0.961 380 R CA -1.933 54.176 56.100 0.015 0.000 0.881 380 R CB 2.150 32.458 30.300 0.013 0.000 1.159 380 R HN 0.073 nan 8.270 nan 0.000 0.450 381 P HA 0.045 nan 4.420 nan 0.000 0.271 381 P C -0.354 176.827 177.300 -0.198 0.000 1.218 381 P CA -0.265 62.724 63.100 -0.186 0.000 0.780 381 P CB 0.786 32.450 31.700 -0.059 0.000 0.901 382 V N 3.799 123.479 119.914 -0.389 0.000 2.304 382 V HA 0.096 4.219 4.120 0.005 0.000 0.262 382 V C 0.966 176.948 176.094 -0.187 0.000 1.061 382 V CA -0.160 61.977 62.300 -0.272 0.000 0.872 382 V CB -0.487 31.094 31.823 -0.404 0.000 1.077 382 V HN 0.531 nan 8.190 nan 0.000 0.480 383 E N 4.200 124.393 120.200 -0.011 0.000 2.416 383 E HA 0.302 4.655 4.350 0.005 0.000 0.254 383 E C -0.025 176.619 176.600 0.074 0.000 1.241 383 E CA -0.358 56.088 56.400 0.077 0.000 0.969 383 E CB 0.744 30.672 29.700 0.380 0.000 0.999 383 E HN 0.491 nan 8.360 nan 0.000 0.481 384 R N 1.604 122.181 120.500 0.128 0.000 2.514 384 R HA 0.100 4.443 4.340 0.005 0.000 0.301 384 R C 0.882 177.309 176.300 0.211 0.000 0.962 384 R CA -0.594 55.587 56.100 0.135 0.000 0.882 384 R CB 1.457 31.818 30.300 0.101 0.000 1.143 384 R HN 0.631 nan 8.270 nan 0.000 0.452 385 E N 2.417 122.722 120.200 0.175 0.000 2.194 385 E HA -0.254 4.099 4.350 0.005 0.000 0.246 385 E C 1.239 177.971 176.600 0.220 0.000 0.974 385 E CA 2.602 59.110 56.400 0.180 0.000 0.949 385 E CB -0.246 29.534 29.700 0.134 0.000 0.896 385 E HN 0.908 nan 8.360 nan 0.000 0.550 386 G N 0.407 109.332 108.800 0.209 0.000 3.155 386 G HA2 -0.119 3.844 3.960 0.005 0.000 0.213 386 G HA3 -0.119 3.844 3.960 0.005 0.000 0.213 386 G C 1.180 176.264 174.900 0.307 0.000 1.196 386 G CA -0.081 45.161 45.100 0.237 0.000 0.846 386 G HN 0.232 nan 8.290 nan 0.000 0.516 387 Q N 0.082 120.109 119.800 0.378 0.000 2.297 387 Q HA 0.032 4.375 4.340 0.005 0.000 0.204 387 Q C 0.893 177.289 176.000 0.661 0.000 0.962 387 Q CA 0.528 56.659 55.803 0.547 0.000 0.879 387 Q CB 0.171 29.235 28.738 0.543 0.000 0.947 387 Q HN 0.391 nan 8.270 nan 0.000 0.462 388 R N 1.915 122.662 120.500 0.411 0.000 2.220 388 R HA 0.198 4.541 4.340 0.005 0.000 0.340 388 R C -2.314 174.108 176.300 0.202 0.000 1.076 388 R CA -1.577 54.550 56.100 0.045 0.000 0.920 388 R CB 0.425 30.595 30.300 -0.217 0.000 1.062 388 R HN -0.014 nan 8.270 nan 0.000 0.469 389 P HA 0.076 nan 4.420 nan 0.000 0.271 389 P C -2.470 175.046 177.300 0.359 0.000 1.216 389 P CA -1.409 61.831 63.100 0.234 0.000 0.771 389 P CB 0.347 32.131 31.700 0.140 0.000 0.864 390 P HA 0.129 nan 4.420 nan 0.000 0.276 390 P C 0.028 177.347 177.300 0.032 0.000 1.230 390 P CA -0.174 62.988 63.100 0.104 0.000 0.776 390 P CB 0.498 32.227 31.700 0.049 0.000 0.888 391 L N 4.639 125.765 121.223 -0.161 0.000 2.558 391 L HA -0.035 4.308 4.340 0.005 0.000 0.301 391 L C -1.481 175.344 176.870 -0.076 0.000 1.267 391 L CA -0.771 53.977 54.840 -0.154 0.000 0.854 391 L CB -0.908 40.929 42.059 -0.370 0.000 1.103 391 L HN 0.340 nan 8.230 nan 0.000 0.522 392 P HA 0.100 nan 4.420 nan 0.000 0.272 392 P C -0.844 176.419 177.300 -0.062 0.000 1.230 392 P CA -0.433 62.648 63.100 -0.031 0.000 0.788 392 P CB 0.469 32.153 31.700 -0.028 0.000 0.949 393 E N 1.947 122.115 120.200 -0.053 0.000 2.392 393 E HA 0.200 4.553 4.350 0.005 0.000 0.256 393 E C -2.013 174.551 176.600 -0.060 0.000 1.145 393 E CA -1.336 55.031 56.400 -0.055 0.000 0.929 393 E CB -1.307 28.366 29.700 -0.044 0.000 0.998 393 E HN 0.374 nan 8.360 nan 0.000 0.442 394 P HA 0.062 nan 4.420 nan 0.000 0.262 394 P C 0.471 177.739 177.300 -0.053 0.000 1.199 394 P CA 0.910 63.978 63.100 -0.052 0.000 0.763 394 P CB 0.445 32.119 31.700 -0.045 0.000 0.790 395 G N 1.588 110.353 108.800 -0.058 0.000 2.194 395 G HA2 -0.173 3.790 3.960 0.005 0.000 0.236 395 G HA3 -0.173 3.790 3.960 0.005 0.000 0.236 395 G C -0.094 174.751 174.900 -0.091 0.000 0.987 395 G CA -0.404 44.658 45.100 -0.064 0.000 0.635 395 G HN 0.523 nan 8.290 nan 0.000 0.520 396 Q N 0.065 119.803 119.800 -0.103 0.000 2.293 396 Q HA 0.567 4.910 4.340 0.005 0.000 0.261 396 Q C 0.786 176.674 176.000 -0.187 0.000 0.960 396 Q CA -0.346 55.361 55.803 -0.161 0.000 0.882 396 Q CB 1.476 30.134 28.738 -0.132 0.000 1.275 396 Q HN 0.630 nan 8.270 nan 0.000 0.445 397 K N 0.512 120.714 120.400 -0.330 0.000 2.387 397 K HA 0.170 4.493 4.320 0.005 0.000 0.198 397 K C -0.125 176.421 176.600 -0.090 0.000 1.022 397 K CA 0.165 56.324 56.287 -0.212 0.000 1.128 397 K CB 0.322 32.733 32.500 -0.149 0.000 0.853 397 K HN 0.404 nan 8.250 nan 0.000 0.523 398 H N -0.394 118.693 119.070 0.028 0.000 2.806 398 H HA 0.465 5.024 4.556 0.005 0.000 0.367 398 H C -0.020 175.332 175.328 0.040 0.000 1.136 398 H CA -1.218 54.874 56.048 0.074 0.000 1.178 398 H CB 1.556 31.305 29.762 -0.023 0.000 1.718 398 H HN 0.160 nan 8.280 nan 0.000 0.540 399 G N 0.622 109.551 108.800 0.215 0.000 2.606 399 G HA2 0.321 4.284 3.960 0.005 0.000 0.262 399 G HA3 0.321 4.284 3.960 0.005 0.000 0.262 399 G C -0.501 174.467 174.900 0.113 0.000 1.394 399 G CA -0.930 44.243 45.100 0.122 0.000 1.044 399 G HN 0.362 nan 8.290 nan 0.000 0.553 400 K N 0.561 121.024 120.400 0.105 0.000 2.297 400 K HA 0.462 4.785 4.320 0.005 0.000 0.286 400 K C 0.162 176.872 176.600 0.183 0.000 1.053 400 K CA -0.161 56.186 56.287 0.100 0.000 0.940 400 K CB 1.373 33.925 32.500 0.085 0.000 1.019 400 K HN 0.477 nan 8.250 nan 0.000 0.475 401 A N 2.787 125.713 122.820 0.177 0.000 2.401 401 A HA 0.267 4.590 4.320 0.005 0.000 0.259 401 A C -0.304 177.437 177.584 0.263 0.000 1.103 401 A CA -0.500 51.724 52.037 0.312 0.000 0.789 401 A CB 0.640 19.829 19.000 0.316 0.000 1.035 401 A HN 0.547 nan 8.150 nan 0.000 0.491 402 V N 2.294 122.399 119.914 0.318 0.000 2.680 402 V HA 0.559 4.682 4.120 0.005 0.000 0.309 402 V C -0.171 176.110 176.094 0.311 0.000 1.052 402 V CA -0.687 61.783 62.300 0.284 0.000 0.908 402 V CB 1.659 33.653 31.823 0.286 0.000 1.001 402 V HN 0.998 nan 8.190 nan 0.000 0.431 403 E N 4.574 124.919 120.200 0.242 0.000 2.129 403 E HA 0.517 4.870 4.350 0.005 0.000 0.283 403 E C -1.086 175.635 176.600 0.202 0.000 1.080 403 E CA -0.380 56.144 56.400 0.207 0.000 0.867 403 E CB 1.139 30.930 29.700 0.152 0.000 1.056 403 E HN 0.718 nan 8.360 nan 0.000 0.404 404 V N 3.313 123.346 119.914 0.200 0.000 2.667 404 V HA 0.572 4.695 4.120 0.005 0.000 0.308 404 V C -0.229 175.922 176.094 0.095 0.000 1.048 404 V CA -0.808 61.590 62.300 0.165 0.000 0.928 404 V CB 1.774 33.698 31.823 0.169 0.000 1.004 404 V HN 0.626 nan 8.190 nan 0.000 0.444 405 S N 4.277 120.036 115.700 0.097 0.000 2.566 405 S HA 0.675 5.148 4.470 0.005 0.000 0.273 405 S C -3.073 171.594 174.600 0.112 0.000 1.157 405 S CA -0.985 57.260 58.200 0.075 0.000 0.938 405 S CB 2.490 65.711 63.200 0.034 0.000 1.087 405 S HN 0.547 nan 8.310 nan 0.000 0.474 406 P HA 0.488 nan 4.420 nan 0.000 0.278 406 P C -2.727 174.636 177.300 0.104 0.000 1.266 406 P CA -1.685 61.454 63.100 0.064 0.000 0.807 406 P CB -0.113 31.596 31.700 0.014 0.000 1.094 407 P HA -0.010 nan 4.420 nan 0.000 0.275 407 P C 0.964 178.143 177.300 -0.202 0.000 1.270 407 P CA -0.142 62.810 63.100 -0.248 0.000 0.791 407 P CB 0.266 31.613 31.700 -0.589 0.000 1.089 408 F N -0.905 118.784 119.950 -0.436 0.000 2.161 408 F HA -0.130 4.399 4.527 0.004 0.000 0.300 408 F C 1.956 177.596 175.800 -0.266 0.000 1.089 408 F CA 1.171 58.876 58.000 -0.492 0.000 1.282 408 F CB -1.951 36.524 39.000 -0.874 0.000 1.010 408 F HN -0.044 nan 8.300 nan 0.000 0.485 409 L N 0.657 121.319 121.223 -0.935 0.000 2.450 409 L HA 0.121 4.464 4.340 0.005 0.000 0.224 409 L C 1.483 178.387 176.870 0.056 0.000 1.149 409 L CA 0.798 55.393 54.840 -0.408 0.000 0.816 409 L CB -1.546 40.141 42.059 -0.621 0.000 0.932 409 L HN 0.651 nan 8.230 nan 0.000 0.449 410 G N -1.024 107.800 108.800 0.040 0.000 0.000 410 G HA2 -0.199 3.764 3.960 0.005 0.000 0.000 410 G HA3 -0.199 3.764 3.960 0.005 0.000 0.000 410 G C 0.572 175.614 174.900 0.237 0.000 0.000 410 G CA -0.430 44.746 45.100 0.127 0.000 0.000 410 G HN 0.219 nan 8.290 nan 0.000 0.000 411 G N -0.580 108.256 108.800 0.060 0.000 2.453 411 G HA2 0.387 4.350 3.960 0.005 0.000 0.215 411 G HA3 0.387 4.350 3.960 0.005 0.000 0.215 411 G C 0.698 175.725 174.900 0.212 0.000 1.147 411 G CA 1.765 46.872 45.100 0.011 0.000 0.802 411 G HN 0.975 nan 8.290 nan 0.000 0.535 412 K N -0.521 119.996 120.400 0.196 0.000 2.546 412 K HA 0.272 4.595 4.320 0.005 0.000 0.264 412 K C -1.071 175.481 176.600 -0.079 0.000 0.937 412 K CA -0.856 55.442 56.287 0.019 0.000 0.833 412 K CB 1.663 34.115 32.500 -0.081 0.000 1.378 412 K HN 0.065 nan 8.250 nan 0.000 0.432 413 N N 1.867 120.400 118.700 -0.279 0.000 2.948 413 N HA 0.239 4.982 4.740 0.005 0.000 0.323 413 N C 1.129 176.510 175.510 -0.214 0.000 1.374 413 N CA -0.351 52.569 53.050 -0.216 0.000 0.765 413 N CB 0.169 38.393 38.487 -0.437 0.000 1.152 413 N HN 0.815 nan 8.380 nan 0.000 0.528 414 W N 1.773 123.023 121.300 -0.083 0.000 2.338 414 W HA -0.092 4.571 4.660 0.005 0.000 0.304 414 W C 0.215 176.693 176.519 -0.069 0.000 1.212 414 W CA 0.151 57.479 57.345 -0.027 0.000 1.264 414 W CB -1.589 27.986 29.460 0.192 0.000 1.142 414 W HN 0.358 nan 8.180 nan 0.000 0.512 415 N N 3.998 121.615 118.700 -1.805 0.000 2.219 415 N HA -0.025 4.718 4.740 0.005 0.000 0.263 415 N C -2.441 172.721 175.510 -0.580 0.000 1.269 415 N CA -0.526 51.615 53.050 -1.516 0.000 0.831 415 N CB -0.370 37.362 38.487 -1.258 0.000 1.059 415 N HN 0.168 nan 8.380 nan 0.000 0.475 416 P HA 0.288 nan 4.420 nan 0.000 0.290 416 P C -0.258 177.009 177.300 -0.054 0.000 1.283 416 P CA -0.789 62.243 63.100 -0.113 0.000 0.869 416 P CB 1.373 33.079 31.700 0.010 0.000 1.100 417 M N 1.269 120.860 119.600 -0.015 0.000 2.288 417 M HA 0.749 5.232 4.480 0.005 0.000 0.334 417 M C -0.636 175.766 176.300 0.170 0.000 1.150 417 M CA -0.305 55.034 55.300 0.064 0.000 1.118 417 M CB 1.265 33.886 32.600 0.036 0.000 1.501 417 M HN 0.264 nan 8.290 nan 0.000 0.462 418 A N 2.039 125.006 122.820 0.244 0.000 2.356 418 A HA 0.733 5.056 4.320 0.005 0.000 0.323 418 A C -1.938 175.839 177.584 0.321 0.000 1.119 418 A CA -0.569 51.640 52.037 0.287 0.000 0.790 418 A CB 1.155 20.316 19.000 0.268 0.000 1.273 418 A HN 0.863 nan 8.150 nan 0.000 0.452 419 Y N 1.156 121.495 120.300 0.065 0.000 2.364 419 Y HA 0.585 5.138 4.550 0.005 0.000 0.340 419 Y C 0.170 176.050 175.900 -0.034 0.000 0.975 419 Y CA -0.982 56.946 58.100 -0.286 0.000 1.089 419 Y CB 2.021 40.166 38.460 -0.525 0.000 1.192 419 Y HN 0.581 nan 8.280 nan 0.000 0.454 420 S N 5.295 120.674 115.700 -0.534 0.000 2.411 420 S HA 0.195 4.668 4.470 0.005 0.000 0.294 420 S C 0.658 174.477 174.600 -1.302 0.000 1.115 420 S CA -0.346 57.511 58.200 -0.572 0.000 1.071 420 S CB 0.695 63.911 63.200 0.026 0.000 0.967 420 S HN 0.985 nan 8.310 nan 0.000 0.488 421 Q N 2.948 121.684 119.800 -1.773 0.000 2.079 421 Q HA -0.120 4.223 4.340 0.005 0.000 0.200 421 Q C 0.859 176.437 176.000 -0.704 0.000 0.974 421 Q CA 1.719 56.723 55.803 -1.332 0.000 0.840 421 Q CB 0.009 27.851 28.738 -1.494 0.000 0.898 421 Q HN 0.708 nan 8.270 nan 0.000 0.430 422 D N -0.408 119.699 120.400 -0.489 0.000 2.084 422 D HA -0.119 4.524 4.640 0.005 0.000 0.196 422 D C 1.988 178.218 176.300 -0.116 0.000 0.985 422 D CA 2.007 55.916 54.000 -0.151 0.000 0.826 422 D CB -0.297 40.529 40.800 0.043 0.000 0.978 422 D HN 0.358 nan 8.370 nan 0.000 0.456 423 T N -3.602 110.890 114.554 -0.104 0.000 3.065 423 T HA 0.318 4.671 4.350 0.005 0.000 0.252 423 T C 1.715 176.366 174.700 -0.082 0.000 1.099 423 T CA 0.839 62.919 62.100 -0.033 0.000 1.063 423 T CB 0.486 69.406 68.868 0.086 0.000 0.948 423 T HN 0.229 nan 8.240 nan 0.000 0.506 424 G N 1.384 110.072 108.800 -0.187 0.000 2.212 424 G HA2 -0.225 3.738 3.960 0.005 0.000 0.266 424 G HA3 -0.225 3.738 3.960 0.005 0.000 0.266 424 G C -0.033 174.865 174.900 -0.004 0.000 0.978 424 G CA 0.381 45.448 45.100 -0.054 0.000 0.632 424 G HN 0.664 nan 8.290 nan 0.000 0.537 425 L N -0.127 120.989 121.223 -0.179 0.000 2.357 425 L HA 0.729 5.072 4.340 0.005 0.000 0.273 425 L C 0.180 176.777 176.870 -0.456 0.000 1.080 425 L CA -1.096 53.556 54.840 -0.314 0.000 0.803 425 L CB 0.776 42.511 42.059 -0.541 0.000 1.174 425 L HN -0.038 nan 8.230 nan 0.000 0.443 426 F N 0.801 120.532 119.950 -0.364 0.000 2.415 426 F HA 0.357 4.887 4.527 0.005 0.000 0.348 426 F C -0.318 175.175 175.800 -0.511 0.000 1.119 426 F CA -0.375 57.481 58.000 -0.240 0.000 1.069 426 F CB 0.734 39.701 39.000 -0.055 0.000 1.124 426 F HN 0.175 nan 8.300 nan 0.000 0.472 427 Y N 2.762 123.079 120.300 0.028 0.000 2.504 427 Y HA 0.473 5.027 4.550 0.006 0.000 0.339 427 Y C -0.288 175.560 175.900 -0.086 0.000 0.974 427 Y CA -0.950 57.082 58.100 -0.113 0.000 1.232 427 Y CB 0.714 39.131 38.460 -0.072 0.000 1.108 427 Y HN 0.190 nan 8.280 nan 0.000 0.509 428 V N 6.123 125.991 119.914 -0.076 0.000 2.350 428 V HA 0.263 4.386 4.120 0.005 0.000 0.276 428 V C -2.062 173.961 176.094 -0.119 0.000 1.028 428 V CA -2.217 60.005 62.300 -0.130 0.000 0.860 428 V CB 1.317 32.990 31.823 -0.250 0.000 0.990 428 V HN 0.533 nan 8.190 nan 0.000 0.453 429 P HA 0.282 nan 4.420 nan 0.000 0.256 429 P C -0.192 177.040 177.300 -0.112 0.000 1.688 429 P CA 0.331 63.372 63.100 -0.098 0.000 1.162 429 P CB 0.628 32.257 31.700 -0.118 0.000 1.870 430 A N 3.892 126.660 122.820 -0.087 0.000 2.261 430 A HA 0.649 4.972 4.320 0.005 0.000 0.323 430 A C 0.083 177.556 177.584 -0.186 0.000 1.107 430 A CA -0.659 51.342 52.037 -0.060 0.000 0.883 430 A CB 0.837 19.896 19.000 0.099 0.000 1.251 430 A HN 0.343 nan 8.150 nan 0.000 0.502 431 N N -0.162 118.383 118.700 -0.257 0.000 2.265 431 N HA 0.389 5.132 4.740 0.005 0.000 0.300 431 N C -1.737 173.478 175.510 -0.491 0.000 1.148 431 N CA -0.455 52.286 53.050 -0.514 0.000 0.772 431 N CB 1.406 39.344 38.487 -0.916 0.000 1.434 431 N HN 0.597 nan 8.380 nan 0.000 0.481 432 H N 1.006 119.865 119.070 -0.351 0.000 2.638 432 H HA 0.423 4.982 4.556 0.007 0.000 0.317 432 H C -0.620 174.628 175.328 -0.133 0.000 1.006 432 H CA -0.340 55.594 56.048 -0.190 0.000 1.222 432 H CB 0.460 30.163 29.762 -0.097 0.000 1.419 432 H HN 0.561 nan 8.280 nan 0.000 0.489 433 W N 2.549 123.835 121.300 -0.024 0.000 2.926 433 W HA 0.498 5.160 4.660 0.003 0.000 0.361 433 W C -1.370 175.110 176.519 -0.066 0.000 1.195 433 W CA -1.180 56.128 57.345 -0.062 0.000 1.177 433 W CB 0.412 29.856 29.460 -0.028 0.000 1.453 433 W HN 0.470 nan 8.180 nan 0.000 0.571 434 K N -0.136 120.330 120.400 0.111 0.000 2.228 434 K HA 0.807 5.130 4.320 0.005 0.000 0.261 434 K C -0.939 175.648 176.600 -0.022 0.000 0.941 434 K CA -0.822 55.469 56.287 0.006 0.000 0.792 434 K CB 2.706 35.226 32.500 0.034 0.000 1.495 434 K HN 0.722 nan 8.250 nan 0.000 0.387 435 E N 0.176 120.401 120.200 0.041 0.000 2.439 435 E HA 0.299 4.652 4.350 0.005 0.000 0.279 435 E C -1.643 175.080 176.600 0.205 0.000 1.077 435 E CA -0.926 55.539 56.400 0.109 0.000 0.849 435 E CB 1.463 31.210 29.700 0.078 0.000 1.408 435 E HN 0.466 nan 8.360 nan 0.000 0.457 436 D N 0.461 121.043 120.400 0.304 0.000 2.193 436 D HA 0.314 4.957 4.640 0.005 0.000 0.244 436 D C -1.354 175.263 176.300 0.528 0.000 1.064 436 D CA -0.077 54.183 54.000 0.432 0.000 0.845 436 D CB 1.157 42.246 40.800 0.481 0.000 1.148 436 D HN 0.248 nan 8.370 nan 0.000 0.464 437 Y N 2.378 122.881 120.300 0.339 0.000 2.462 437 Y HA 0.522 5.074 4.550 0.004 0.000 0.346 437 Y C -1.323 174.758 175.900 0.302 0.000 0.976 437 Y CA -1.331 56.876 58.100 0.177 0.000 1.044 437 Y CB 1.254 39.818 38.460 0.173 0.000 1.230 437 Y HN 0.517 nan 8.280 nan 0.000 0.455 438 W N 2.240 123.536 121.300 -0.007 0.000 3.248 438 W HA 0.657 5.319 4.660 0.004 0.000 0.311 438 W C -1.717 174.723 176.519 -0.132 0.000 1.258 438 W CA -1.069 56.252 57.345 -0.041 0.000 1.191 438 W CB 0.429 29.914 29.460 0.042 0.000 1.389 438 W HN 0.481 nan 8.180 nan 0.000 0.561 439 T N 2.550 117.197 114.554 0.155 0.000 2.907 439 T HA 0.341 4.694 4.350 0.005 0.000 0.298 439 T C -0.334 174.481 174.700 0.191 0.000 1.017 439 T CA 0.207 62.352 62.100 0.076 0.000 1.118 439 T CB 1.211 70.152 68.868 0.122 0.000 0.948 439 T HN 0.571 nan 8.240 nan 0.000 0.531 440 E N 0.389 120.644 120.200 0.092 0.000 2.489 440 E HA 0.342 4.695 4.350 0.005 0.000 0.201 440 E C -0.716 175.925 176.600 0.068 0.000 0.752 440 E CA -0.851 55.632 56.400 0.138 0.000 0.948 440 E CB 0.959 30.725 29.700 0.110 0.000 1.871 440 E HN 0.427 nan 8.360 nan 0.000 0.383 441 E N 0.897 121.129 120.200 0.053 0.000 2.216 441 E HA 0.344 4.697 4.350 0.005 0.000 0.279 441 E C -1.071 175.530 176.600 0.003 0.000 0.997 441 E CA -0.351 56.065 56.400 0.027 0.000 0.817 441 E CB 1.882 31.599 29.700 0.029 0.000 1.096 441 E HN 0.084 nan 8.360 nan 0.000 0.393 442 V N 2.448 122.369 119.914 0.011 0.000 2.417 442 V HA 0.460 4.582 4.120 0.005 0.000 0.291 442 V C -0.380 175.762 176.094 0.079 0.000 1.024 442 V CA -0.432 61.871 62.300 0.005 0.000 0.861 442 V CB 1.420 33.229 31.823 -0.023 0.000 0.985 442 V HN 0.804 nan 8.190 nan 0.000 0.436 443 S N 4.134 119.917 115.700 0.138 0.000 2.548 443 S HA 0.514 4.987 4.470 0.005 0.000 0.278 443 S C -1.372 173.383 174.600 0.257 0.000 1.150 443 S CA -0.779 57.536 58.200 0.192 0.000 0.907 443 S CB 1.019 64.275 63.200 0.093 0.000 1.108 443 S HN 0.639 nan 8.310 nan 0.000 0.459 444 Y N 2.348 122.685 120.300 0.062 0.000 2.316 444 Y HA 0.586 5.139 4.550 0.005 0.000 0.331 444 Y C -0.365 175.421 175.900 -0.191 0.000 1.083 444 Y CA 0.338 58.291 58.100 -0.244 0.000 1.206 444 Y CB 1.225 39.246 38.460 -0.732 0.000 1.195 444 Y HN 0.840 nan 8.280 nan 0.000 0.497 445 T N 6.628 120.638 114.554 -0.906 0.000 3.050 445 T HA 0.190 4.543 4.350 0.005 0.000 0.310 445 T C -0.924 173.244 174.700 -0.888 0.000 0.978 445 T CA -1.088 60.591 62.100 -0.701 0.000 1.013 445 T CB 0.873 69.556 68.868 -0.308 0.000 1.000 445 T HN 0.660 nan 8.240 nan 0.000 0.447 446 K N 2.022 121.983 120.400 -0.733 0.000 2.511 446 K HA 0.222 4.545 4.320 0.005 0.000 0.277 446 K C 1.469 177.950 176.600 -0.198 0.000 1.025 446 K CA 1.834 57.910 56.287 -0.351 0.000 1.112 446 K CB -0.497 31.973 32.500 -0.050 0.000 0.859 446 K HN 0.959 nan 8.250 nan 0.000 0.485 447 G N 2.118 110.861 108.800 -0.096 0.000 2.184 447 G HA2 -0.271 3.692 3.960 0.005 0.000 0.264 447 G HA3 -0.271 3.692 3.960 0.005 0.000 0.264 447 G C -0.002 174.975 174.900 0.127 0.000 0.975 447 G CA 0.400 45.493 45.100 -0.010 0.000 0.642 447 G HN 0.651 nan 8.290 nan 0.000 0.536 448 S N 0.049 115.769 115.700 0.034 0.000 2.651 448 S HA 0.807 5.280 4.470 0.005 0.000 0.291 448 S C 0.690 175.233 174.600 -0.094 0.000 1.141 448 S CA 0.136 58.339 58.200 0.005 0.000 1.027 448 S CB 1.631 64.758 63.200 -0.122 0.000 1.043 448 S HN 1.493 nan 8.310 nan 0.000 0.530 449 A N 1.197 123.849 122.820 -0.280 0.000 2.425 449 A HA 0.412 4.735 4.320 0.005 0.000 0.242 449 A C -0.822 176.612 177.584 -0.251 0.000 1.077 449 A CA 0.207 51.914 52.037 -0.550 0.000 0.781 449 A CB -0.133 18.581 19.000 -0.476 0.000 1.020 449 A HN 0.861 nan 8.150 nan 0.000 0.494 450 Y N 2.491 122.548 120.300 -0.405 0.000 2.497 450 Y HA 0.419 4.972 4.550 0.006 0.000 0.333 450 Y C -0.064 175.645 175.900 -0.318 0.000 1.046 450 Y CA -0.580 57.373 58.100 -0.245 0.000 1.160 450 Y CB -0.133 38.281 38.460 -0.076 0.000 1.123 450 Y HN 0.490 nan 8.280 nan 0.000 0.638 451 L N 1.504 122.416 121.223 -0.518 0.000 2.296 451 L HA 0.366 4.709 4.340 0.005 0.000 0.193 451 L C 1.731 178.332 176.870 -0.448 0.000 1.123 451 L CA 0.678 55.081 54.840 -0.728 0.000 0.805 451 L CB -0.457 41.107 42.059 -0.825 0.000 1.004 451 L HN 0.649 nan 8.230 nan 0.000 0.478 452 G N 0.611 109.218 108.800 -0.322 0.000 2.147 452 G HA2 -0.209 3.754 3.960 0.005 0.000 0.244 452 G HA3 -0.209 3.754 3.960 0.005 0.000 0.244 452 G C 0.010 174.810 174.900 -0.167 0.000 1.005 452 G CA 0.339 45.319 45.100 -0.200 0.000 0.713 452 G HN 0.155 nan 8.290 nan 0.000 0.515 453 M N -0.786 118.699 119.600 -0.191 0.000 2.618 453 M HA 0.678 5.161 4.480 0.005 0.000 0.281 453 M C 0.393 176.493 176.300 -0.333 0.000 1.267 453 M CA -0.274 54.873 55.300 -0.255 0.000 0.845 453 M CB 1.547 33.968 32.600 -0.298 0.000 1.732 453 M HN 0.491 nan 8.290 nan 0.000 0.461 454 G N 1.094 109.409 108.800 -0.808 0.000 2.432 454 G HA2 0.875 4.838 3.960 0.005 0.000 0.331 454 G HA3 0.875 4.838 3.960 0.005 0.000 0.331 454 G C -1.577 172.455 174.900 -1.447 0.000 1.170 454 G CA -0.418 43.902 45.100 -1.300 0.000 0.943 454 G HN 0.657 nan 8.290 nan 0.000 0.483 455 F N -0.926 118.472 119.950 -0.919 0.000 2.686 455 F HA 0.872 5.402 4.527 0.004 0.000 0.311 455 F C -0.828 174.983 175.800 0.017 0.000 1.128 455 F CA -1.771 56.017 58.000 -0.353 0.000 0.946 455 F CB 2.008 41.041 39.000 0.056 0.000 1.336 455 F HN 0.666 nan 8.300 nan 0.000 0.457 456 R N 2.293 123.063 120.500 0.449 0.000 2.548 456 R HA 0.704 5.047 4.340 0.005 0.000 0.280 456 R C -2.157 174.332 176.300 0.316 0.000 1.061 456 R CA -0.590 55.756 56.100 0.409 0.000 0.915 456 R CB 1.840 32.346 30.300 0.344 0.000 1.210 456 R HN 0.894 nan 8.270 nan 0.000 0.442 457 I N 4.328 125.041 120.570 0.239 0.000 2.440 457 I HA 0.389 4.562 4.170 0.005 0.000 0.294 457 I C -0.573 175.592 176.117 0.079 0.000 0.995 457 I CA -0.347 60.976 61.300 0.039 0.000 1.306 457 I CB 1.440 39.335 38.000 -0.174 0.000 1.407 457 I HN 0.682 nan 8.210 nan 0.000 0.501 458 K N 4.997 125.436 120.400 0.065 0.000 2.555 458 K HA 0.540 4.863 4.320 0.005 0.000 0.279 458 K C -0.921 175.755 176.600 0.127 0.000 0.986 458 K CA -1.070 55.280 56.287 0.105 0.000 0.880 458 K CB 0.665 33.227 32.500 0.103 0.000 1.474 458 K HN 0.254 nan 8.250 nan 0.000 0.433 459 R N 0.506 121.074 120.500 0.115 0.000 2.829 459 R HA -0.050 4.293 4.340 0.005 0.000 0.267 459 R C 0.653 176.971 176.300 0.031 0.000 0.985 459 R CA 0.681 56.833 56.100 0.087 0.000 1.128 459 R CB -0.054 30.272 30.300 0.043 0.000 1.010 459 R HN 0.953 nan 8.270 nan 0.000 0.449 460 M N -0.030 119.529 119.600 -0.069 0.000 2.925 460 M HA 0.120 4.602 4.480 0.005 0.000 0.249 460 M C -0.594 175.495 176.300 -0.352 0.000 1.439 460 M CA 0.799 55.931 55.300 -0.281 0.000 1.217 460 M CB 0.701 33.020 32.600 -0.468 0.000 1.245 460 M HN 0.399 nan 8.290 nan 0.000 0.552 461 Y N 0.947 121.179 120.300 -0.113 0.000 2.549 461 Y HA 0.368 4.920 4.550 0.003 0.000 0.339 461 Y C 0.653 176.490 175.900 -0.106 0.000 1.053 461 Y CA -1.321 56.694 58.100 -0.142 0.000 1.105 461 Y CB 0.680 38.982 38.460 -0.264 0.000 1.258 461 Y HN 0.067 nan 8.280 nan 0.000 0.478 462 D N 0.135 120.615 120.400 0.135 0.000 2.213 462 D HA -0.112 4.531 4.640 0.005 0.000 0.205 462 D C 0.940 177.296 176.300 0.093 0.000 0.961 462 D CA 1.392 55.446 54.000 0.090 0.000 0.853 462 D CB 0.094 40.946 40.800 0.085 0.000 0.967 462 D HN 0.747 nan 8.370 nan 0.000 0.496 463 D N -0.883 119.586 120.400 0.114 0.000 2.349 463 D HA -0.026 4.617 4.640 0.005 0.000 0.214 463 D C 0.350 176.796 176.300 0.244 0.000 1.063 463 D CA 0.143 54.243 54.000 0.166 0.000 0.847 463 D CB -0.146 40.751 40.800 0.161 0.000 0.933 463 D HN 0.398 nan 8.370 nan 0.000 0.513 464 H N -4.418 114.716 119.070 0.108 0.000 2.935 464 H HA 0.498 5.057 4.556 0.004 0.000 0.297 464 H C -0.985 174.380 175.328 0.061 0.000 1.423 464 H CA -0.880 55.210 56.048 0.070 0.000 1.161 464 H CB 0.659 30.458 29.762 0.061 0.000 1.841 464 H HN -0.270 nan 8.280 nan 0.000 0.506 465 V N 0.067 120.034 119.914 0.089 0.000 3.161 465 V HA 0.419 4.542 4.120 0.005 0.000 0.221 465 V C 1.379 177.439 176.094 -0.056 0.000 1.296 465 V CA 0.502 62.763 62.300 -0.066 0.000 1.306 465 V CB 0.402 32.135 31.823 -0.150 0.000 1.171 465 V HN 1.036 nan 8.190 nan 0.000 0.513 466 G N 0.486 109.269 108.800 -0.029 0.000 2.442 466 G HA2 0.419 4.382 3.960 0.005 0.000 0.249 466 G HA3 0.419 4.382 3.960 0.005 0.000 0.249 466 G C -0.233 174.639 174.900 -0.046 0.000 1.263 466 G CA 0.513 45.573 45.100 -0.067 0.000 0.846 466 G HN 0.332 nan 8.290 nan 0.000 0.555 467 S N 1.827 117.457 115.700 -0.116 0.000 2.721 467 S HA 0.298 4.771 4.470 0.005 0.000 0.264 467 S C -0.715 173.829 174.600 -0.094 0.000 1.161 467 S CA -0.751 57.372 58.200 -0.130 0.000 1.113 467 S CB 0.673 63.738 63.200 -0.226 0.000 1.079 467 S HN 0.592 nan 8.310 nan 0.000 0.479 468 L N 5.477 126.676 121.223 -0.039 0.000 2.418 468 L HA 0.536 4.879 4.340 0.005 0.000 0.274 468 L C 0.100 176.927 176.870 -0.071 0.000 1.135 468 L CA 0.859 55.678 54.840 -0.036 0.000 0.870 468 L CB 0.123 42.162 42.059 -0.032 0.000 1.154 468 L HN 0.701 nan 8.230 nan 0.000 0.462 469 R N 4.050 124.435 120.500 -0.191 0.000 2.532 469 R HA 0.677 5.020 4.340 0.005 0.000 0.297 469 R C -0.980 174.993 176.300 -0.545 0.000 0.984 469 R CA -0.688 55.232 56.100 -0.301 0.000 0.884 469 R CB 1.755 31.964 30.300 -0.151 0.000 1.182 469 R HN 0.746 nan 8.270 nan 0.000 0.442 470 A N 5.384 127.660 122.820 -0.907 0.000 2.316 470 A HA 0.404 4.727 4.320 0.005 0.000 0.311 470 A C -0.233 176.989 177.584 -0.604 0.000 1.339 470 A CA -0.439 50.981 52.037 -1.030 0.000 0.960 470 A CB 0.280 18.339 19.000 -1.569 0.000 1.152 470 A HN 0.476 nan 8.150 nan 0.000 0.547 471 M N 2.483 121.796 119.600 -0.479 0.000 2.209 471 M HA 0.261 4.743 4.480 0.005 0.000 0.355 471 M C -0.474 175.656 176.300 -0.282 0.000 1.171 471 M CA -0.920 54.168 55.300 -0.353 0.000 1.069 471 M CB 1.091 33.423 32.600 -0.447 0.000 1.622 471 M HN 0.721 nan 8.290 nan 0.000 0.459 472 D N 5.726 125.997 120.400 -0.214 0.000 2.274 472 D HA 0.328 4.971 4.640 0.005 0.000 0.239 472 D C -1.862 174.417 176.300 -0.035 0.000 1.104 472 D CA -1.939 52.002 54.000 -0.099 0.000 0.840 472 D CB 1.771 42.509 40.800 -0.103 0.000 1.100 472 D HN 0.226 nan 8.370 nan 0.000 0.477 473 P HA -0.106 nan 4.420 nan 0.000 0.221 473 P C 1.371 178.949 177.300 0.463 0.000 1.150 473 P CA 0.367 63.706 63.100 0.399 0.000 0.800 473 P CB 0.499 32.605 31.700 0.677 0.000 0.787 474 V N 0.852 120.960 119.914 0.324 0.000 2.331 474 V HA -0.122 4.001 4.120 0.005 0.000 0.242 474 V C 2.683 178.810 176.094 0.056 0.000 1.034 474 V CA 2.392 64.847 62.300 0.259 0.000 1.027 474 V CB -1.345 30.539 31.823 0.101 0.000 0.667 474 V HN 0.246 nan 8.190 nan 0.000 0.457 475 S N -0.136 115.517 115.700 -0.079 0.000 2.478 475 S HA 0.229 4.702 4.470 0.005 0.000 0.222 475 S C 1.678 176.018 174.600 -0.434 0.000 1.008 475 S CA 0.753 58.844 58.200 -0.182 0.000 0.928 475 S CB 0.507 63.620 63.200 -0.146 0.000 0.781 475 S HN 1.191 nan 8.310 nan 0.000 0.518 476 G N 1.176 109.520 108.800 -0.760 0.000 2.132 476 G HA2 -0.192 3.771 3.960 0.005 0.000 0.234 476 G HA3 -0.192 3.771 3.960 0.005 0.000 0.234 476 G C -0.101 174.307 174.900 -0.820 0.000 0.989 476 G CA -0.074 43.978 45.100 -1.747 0.000 0.676 476 G HN 0.410 nan 8.290 nan 0.000 0.522 477 K N 0.259 120.393 120.400 -0.442 0.000 2.144 477 K HA 0.525 4.848 4.320 0.005 0.000 0.270 477 K C 0.570 177.057 176.600 -0.188 0.000 1.005 477 K CA -0.549 55.592 56.287 -0.244 0.000 0.932 477 K CB 1.946 34.344 32.500 -0.170 0.000 1.021 477 K HN 0.130 nan 8.250 nan 0.000 0.462 478 V N 3.892 123.730 119.914 -0.125 0.000 2.338 478 V HA 0.010 4.133 4.120 0.005 0.000 0.255 478 V C 1.617 177.660 176.094 -0.086 0.000 1.082 478 V CA -0.262 61.969 62.300 -0.115 0.000 0.951 478 V CB 0.537 32.324 31.823 -0.059 0.000 1.102 478 V HN 0.527 nan 8.190 nan 0.000 0.489 479 V N 4.485 124.320 119.914 -0.131 0.000 2.427 479 V HA -0.024 4.099 4.120 0.005 0.000 0.248 479 V C 0.711 176.864 176.094 0.098 0.000 1.051 479 V CA 1.596 63.870 62.300 -0.043 0.000 1.048 479 V CB -0.436 31.340 31.823 -0.079 0.000 0.666 479 V HN 0.966 nan 8.190 nan 0.000 0.456 480 W N -1.519 119.767 121.300 -0.023 0.000 3.298 480 W HA 0.693 5.356 4.660 0.005 0.000 0.302 480 W C -1.330 175.182 176.519 -0.012 0.000 1.255 480 W CA -0.799 56.541 57.345 -0.007 0.000 1.196 480 W CB 1.486 30.955 29.460 0.015 0.000 1.364 480 W HN -0.071 nan 8.180 nan 0.000 0.566 481 E N 1.637 122.092 120.200 0.424 0.000 2.275 481 E HA 0.260 4.613 4.350 0.005 0.000 0.270 481 E C -1.826 174.944 176.600 0.283 0.000 0.882 481 E CA -0.693 55.869 56.400 0.271 0.000 0.758 481 E CB 2.383 32.135 29.700 0.086 0.000 1.195 481 E HN 0.531 nan 8.360 nan 0.000 0.419 482 H N 3.967 123.129 119.070 0.154 0.000 2.511 482 H HA 0.286 4.845 4.556 0.005 0.000 0.328 482 H C -0.869 174.434 175.328 -0.041 0.000 1.044 482 H CA -0.696 55.373 56.048 0.035 0.000 1.212 482 H CB 0.774 30.488 29.762 -0.080 0.000 1.428 482 H HN 0.225 nan 8.280 nan 0.000 0.483 483 K N 4.549 124.577 120.400 -0.621 0.000 2.156 483 K HA 0.417 4.740 4.320 0.005 0.000 0.254 483 K C -1.105 175.234 176.600 -0.435 0.000 0.950 483 K CA -0.638 55.348 56.287 -0.502 0.000 0.849 483 K CB 1.710 33.860 32.500 -0.584 0.000 1.100 483 K HN 0.675 nan 8.250 nan 0.000 0.434 484 E N 2.049 122.158 120.200 -0.151 0.000 2.314 484 E HA 0.094 4.446 4.350 0.005 0.000 0.272 484 E C 0.223 176.904 176.600 0.135 0.000 0.884 484 E CA -0.581 55.822 56.400 0.006 0.000 0.753 484 E CB 1.648 31.398 29.700 0.084 0.000 1.213 484 E HN 0.886 nan 8.360 nan 0.000 0.432 485 H N 2.390 121.500 119.070 0.066 0.000 2.387 485 H HA -0.006 4.553 4.556 0.005 0.000 0.299 485 H C 0.458 175.828 175.328 0.071 0.000 1.099 485 H CA 1.525 57.622 56.048 0.081 0.000 1.315 485 H CB 0.354 30.154 29.762 0.064 0.000 1.380 485 H HN 0.245 nan 8.280 nan 0.000 0.513 486 L N 1.038 122.340 121.223 0.131 0.000 2.416 486 L HA 0.323 4.666 4.340 0.005 0.000 0.262 486 L C -1.833 175.053 176.870 0.027 0.000 1.093 486 L CA -2.405 52.460 54.840 0.043 0.000 0.801 486 L CB 0.959 43.080 42.059 0.102 0.000 1.191 486 L HN 0.168 nan 8.230 nan 0.000 0.459 487 P HA 0.096 nan 4.420 nan 0.000 0.271 487 P C -0.989 176.376 177.300 0.109 0.000 1.238 487 P CA -0.030 63.042 63.100 -0.047 0.000 0.794 487 P CB 0.480 32.151 31.700 -0.049 0.000 0.959 488 L N 0.753 122.053 121.223 0.129 0.000 2.313 488 L HA 0.404 4.747 4.340 0.005 0.000 0.283 488 L C 0.466 177.545 176.870 0.348 0.000 1.013 488 L CA -0.101 54.853 54.840 0.190 0.000 0.816 488 L CB 1.732 43.835 42.059 0.073 0.000 1.236 488 L HN 0.521 nan 8.230 nan 0.000 0.419 489 W N 3.516 124.855 121.300 0.066 0.000 1.686 489 W HA 0.441 5.104 4.660 0.004 0.000 0.263 489 W C -0.415 176.110 176.519 0.010 0.000 0.860 489 W CA -0.173 57.197 57.345 0.041 0.000 1.635 489 W CB 1.189 30.753 29.460 0.173 0.000 0.998 489 W HN 0.534 nan 8.180 nan 0.000 0.464 490 A N 0.145 123.033 122.820 0.113 0.000 2.354 490 A HA 0.753 5.076 4.320 0.005 0.000 0.321 490 A C 0.364 177.932 177.584 -0.027 0.000 1.125 490 A CA -0.117 51.987 52.037 0.111 0.000 0.799 490 A CB 0.575 19.718 19.000 0.238 0.000 1.293 490 A HN 0.103 nan 8.150 nan 0.000 0.452 491 G N -0.757 108.050 108.800 0.011 0.000 2.651 491 G HA2 0.489 4.452 3.960 0.005 0.000 0.260 491 G HA3 0.489 4.452 3.960 0.005 0.000 0.260 491 G C -0.483 174.479 174.900 0.103 0.000 1.216 491 G CA -0.136 44.969 45.100 0.008 0.000 0.913 491 G HN 0.902 nan 8.290 nan 0.000 0.535 492 V N 0.084 120.061 119.914 0.105 0.000 2.769 492 V HA 0.623 4.746 4.120 0.005 0.000 0.312 492 V C -0.394 175.806 176.094 0.178 0.000 1.061 492 V CA -0.670 61.722 62.300 0.153 0.000 0.931 492 V CB 1.613 33.512 31.823 0.127 0.000 1.010 492 V HN 0.775 nan 8.190 nan 0.000 0.433 493 L N 3.181 124.535 121.223 0.218 0.000 2.410 493 L HA 0.998 5.340 4.340 0.005 0.000 0.270 493 L C -0.381 176.614 176.870 0.208 0.000 0.983 493 L CA -0.184 54.785 54.840 0.216 0.000 0.822 493 L CB 1.732 43.915 42.059 0.207 0.000 1.285 493 L HN 0.782 nan 8.230 nan 0.000 0.409 494 A N 2.507 125.437 122.820 0.183 0.000 2.342 494 A HA 0.865 5.188 4.320 0.005 0.000 0.323 494 A C -0.383 177.247 177.584 0.076 0.000 1.125 494 A CA 0.091 52.216 52.037 0.148 0.000 0.785 494 A CB 1.352 20.486 19.000 0.223 0.000 1.221 494 A HN 0.930 nan 8.150 nan 0.000 0.463 495 T N -1.380 113.140 114.554 -0.057 0.000 2.900 495 T HA 0.600 4.953 4.350 0.005 0.000 0.295 495 T C 0.400 174.959 174.700 -0.235 0.000 1.044 495 T CA 0.102 61.995 62.100 -0.345 0.000 0.995 495 T CB 1.616 70.396 68.868 -0.146 0.000 1.072 495 T HN 1.581 nan 8.240 nan 0.000 0.473 496 A N 1.088 123.636 122.820 -0.454 0.000 2.215 496 A HA 0.410 4.733 4.320 0.005 0.000 0.208 496 A C 1.700 179.254 177.584 -0.050 0.000 1.296 496 A CA 0.490 52.483 52.037 -0.074 0.000 0.918 496 A CB -1.246 17.732 19.000 -0.038 0.000 0.806 496 A HN 1.187 nan 8.150 nan 0.000 0.490 497 G N -0.932 107.827 108.800 -0.068 0.000 3.126 497 G HA2 0.230 4.193 3.960 0.005 0.000 0.224 497 G HA3 0.230 4.193 3.960 0.005 0.000 0.224 497 G C 0.473 175.337 174.900 -0.061 0.000 1.142 497 G CA 0.320 45.381 45.100 -0.064 0.000 0.759 497 G HN 0.612 nan 8.290 nan 0.000 0.550 498 N N -1.042 117.642 118.700 -0.026 0.000 2.783 498 N HA -0.151 4.592 4.740 0.005 0.000 0.247 498 N C -0.660 174.790 175.510 -0.099 0.000 1.089 498 N CA 0.415 53.451 53.050 -0.023 0.000 0.690 498 N CB -1.608 36.866 38.487 -0.023 0.000 0.991 498 N HN 0.321 nan 8.380 nan 0.000 0.552 499 L N -0.422 120.721 121.223 -0.134 0.000 2.401 499 L HA 0.749 5.092 4.340 0.005 0.000 0.266 499 L C -0.221 176.463 176.870 -0.310 0.000 0.991 499 L CA -1.120 53.542 54.840 -0.296 0.000 0.818 499 L CB 2.184 43.995 42.059 -0.414 0.000 1.321 499 L HN -0.129 nan 8.230 nan 0.000 0.413 500 V N 2.406 122.086 119.914 -0.391 0.000 2.540 500 V HA 0.514 4.637 4.120 0.005 0.000 0.302 500 V C -0.943 174.973 176.094 -0.296 0.000 1.035 500 V CA -0.363 61.779 62.300 -0.263 0.000 0.873 500 V CB 1.949 33.616 31.823 -0.261 0.000 0.992 500 V HN 0.385 nan 8.190 nan 0.000 0.428 501 F N 2.837 122.791 119.950 0.008 0.000 2.480 501 F HA 0.806 5.337 4.527 0.005 0.000 0.329 501 F C 0.480 176.337 175.800 0.095 0.000 1.091 501 F CA -0.249 57.739 58.000 -0.020 0.000 0.972 501 F CB 2.387 41.323 39.000 -0.106 0.000 1.150 501 F HN 0.448 nan 8.300 nan 0.000 0.467 502 T N 0.340 115.084 114.554 0.317 0.000 2.711 502 T HA 0.688 5.041 4.350 0.005 0.000 0.302 502 T C -0.806 174.139 174.700 0.408 0.000 1.373 502 T CA -0.558 61.751 62.100 0.348 0.000 1.000 502 T CB 1.536 70.555 68.868 0.253 0.000 1.483 502 T HN 0.855 nan 8.240 nan 0.000 0.499 503 G N 0.574 109.620 108.800 0.411 0.000 2.511 503 G HA2 0.670 4.633 3.960 0.005 0.000 0.318 503 G HA3 0.670 4.633 3.960 0.005 0.000 0.318 503 G C -0.169 174.919 174.900 0.314 0.000 1.210 503 G CA -0.106 45.236 45.100 0.403 0.000 0.969 503 G HN 0.937 nan 8.290 nan 0.000 0.484 504 T N -2.916 111.811 114.554 0.288 0.000 2.841 504 T HA 0.578 4.931 4.350 0.005 0.000 0.276 504 T C 1.517 176.351 174.700 0.223 0.000 1.003 504 T CA 0.326 62.581 62.100 0.260 0.000 0.995 504 T CB 1.475 70.503 68.868 0.265 0.000 1.260 504 T HN 0.794 nan 8.240 nan 0.000 0.581 505 G N 0.290 109.199 108.800 0.183 0.000 2.448 505 G HA2 -0.021 3.942 3.960 0.005 0.000 0.218 505 G HA3 -0.021 3.942 3.960 0.005 0.000 0.218 505 G C 0.690 175.548 174.900 -0.070 0.000 1.135 505 G CA 0.725 45.871 45.100 0.076 0.000 0.784 505 G HN 0.897 nan 8.290 nan 0.000 0.543 506 D N -0.684 119.729 120.400 0.021 0.000 2.434 506 D HA 0.293 4.935 4.640 0.005 0.000 0.232 506 D C 1.540 177.779 176.300 -0.101 0.000 1.166 506 D CA -0.096 53.884 54.000 -0.032 0.000 0.830 506 D CB -0.489 40.331 40.800 0.034 0.000 0.960 506 D HN 0.337 nan 8.370 nan 0.000 0.497 507 G N -0.459 108.303 108.800 -0.063 0.000 2.162 507 G HA2 -0.327 3.636 3.960 0.005 0.000 0.260 507 G HA3 -0.327 3.636 3.960 0.005 0.000 0.260 507 G C -0.243 174.566 174.900 -0.152 0.000 0.976 507 G CA 0.008 45.040 45.100 -0.114 0.000 0.655 507 G HN 0.414 nan 8.290 nan 0.000 0.533 508 Y N -0.675 119.615 120.300 -0.017 0.000 2.299 508 Y HA 0.597 5.150 4.550 0.005 0.000 0.326 508 Y C 0.480 176.422 175.900 0.071 0.000 1.164 508 Y CA -1.026 57.045 58.100 -0.049 0.000 1.234 508 Y CB 0.722 39.119 38.460 -0.106 0.000 1.219 508 Y HN 0.108 nan 8.280 nan 0.000 0.497 509 F N 4.591 124.542 119.950 0.003 0.000 2.411 509 F HA 0.455 4.985 4.527 0.005 0.000 0.350 509 F C -0.503 175.237 175.800 -0.100 0.000 1.114 509 F CA -1.159 56.825 58.000 -0.028 0.000 1.135 509 F CB 0.332 39.259 39.000 -0.121 0.000 1.120 509 F HN 0.355 nan 8.300 nan 0.000 0.495 510 K N 4.201 124.462 120.400 -0.231 0.000 2.385 510 K HA 0.811 5.134 4.320 0.005 0.000 0.248 510 K C -1.432 174.965 176.600 -0.337 0.000 0.955 510 K CA -1.234 54.854 56.287 -0.332 0.000 0.816 510 K CB 2.232 34.580 32.500 -0.253 0.000 1.250 510 K HN 0.610 nan 8.250 nan 0.000 0.434 511 A N 2.565 125.112 122.820 -0.455 0.000 2.330 511 A HA 0.742 5.065 4.320 0.005 0.000 0.313 511 A C -1.305 175.757 177.584 -0.870 0.000 1.124 511 A CA -0.601 51.032 52.037 -0.673 0.000 0.774 511 A CB 0.259 18.823 19.000 -0.727 0.000 1.198 511 A HN 0.520 nan 8.150 nan 0.000 0.465 512 F N 1.054 120.716 119.950 -0.480 0.000 2.522 512 F HA 0.348 4.878 4.527 0.006 0.000 0.324 512 F C 0.536 176.087 175.800 -0.415 0.000 1.077 512 F CA -0.821 56.923 58.000 -0.428 0.000 0.944 512 F CB 1.468 40.224 39.000 -0.407 0.000 1.175 512 F HN 0.622 nan 8.300 nan 0.000 0.468 513 D N 1.736 121.999 120.400 -0.227 0.000 2.383 513 D HA 0.128 4.771 4.640 0.005 0.000 0.252 513 D C 0.740 176.930 176.300 -0.185 0.000 1.166 513 D CA 0.115 53.979 54.000 -0.226 0.000 0.879 513 D CB 1.711 42.375 40.800 -0.226 0.000 1.164 513 D HN 0.711 nan 8.370 nan 0.000 0.462 514 A N 4.440 127.219 122.820 -0.069 0.000 2.209 514 A HA -0.098 4.225 4.320 0.005 0.000 0.212 514 A C 1.835 179.634 177.584 0.357 0.000 1.158 514 A CA 0.928 53.038 52.037 0.122 0.000 0.742 514 A CB 0.035 19.054 19.000 0.032 0.000 0.790 514 A HN 0.637 nan 8.150 nan 0.000 0.472 515 K N -0.842 119.658 120.400 0.168 0.000 2.313 515 K HA 0.024 4.347 4.320 0.005 0.000 0.197 515 K C 1.999 178.646 176.600 0.079 0.000 1.061 515 K CA 0.988 57.401 56.287 0.211 0.000 0.980 515 K CB 0.266 32.822 32.500 0.094 0.000 0.888 515 K HN 0.498 nan 8.250 nan 0.000 0.502 516 S N -1.318 114.230 115.700 -0.254 0.000 2.506 516 S HA 0.204 4.677 4.470 0.005 0.000 0.219 516 S C 1.487 175.482 174.600 -1.008 0.000 1.031 516 S CA 0.508 58.453 58.200 -0.426 0.000 0.911 516 S CB 0.882 63.942 63.200 -0.233 0.000 0.812 516 S HN 0.339 nan 8.310 nan 0.000 0.497 517 G N 1.801 109.626 108.800 -1.625 0.000 2.195 517 G HA2 -0.304 3.659 3.960 0.005 0.000 0.246 517 G HA3 -0.304 3.659 3.960 0.005 0.000 0.246 517 G C 0.013 174.575 174.900 -0.563 0.000 0.984 517 G CA 0.280 44.327 45.100 -1.755 0.000 0.633 517 G HN 0.884 nan 8.290 nan 0.000 0.525 518 K N 1.385 121.559 120.400 -0.375 0.000 2.448 518 K HA 0.329 4.652 4.320 0.005 0.000 0.278 518 K C 0.292 176.759 176.600 -0.222 0.000 1.009 518 K CA 0.024 56.188 56.287 -0.206 0.000 0.995 518 K CB 0.392 32.777 32.500 -0.191 0.000 0.917 518 K HN 0.318 nan 8.250 nan 0.000 0.481 519 E N 4.439 124.489 120.200 -0.251 0.000 2.223 519 E HA 0.046 4.399 4.350 0.005 0.000 0.282 519 E C 0.014 176.388 176.600 -0.377 0.000 1.046 519 E CA -0.157 55.928 56.400 -0.524 0.000 0.857 519 E CB 0.571 30.006 29.700 -0.441 0.000 1.055 519 E HN 0.706 nan 8.360 nan 0.000 0.409 520 L N 4.549 125.526 121.223 -0.410 0.000 2.609 520 L HA 0.336 4.679 4.340 0.005 0.000 0.230 520 L C -0.248 176.590 176.870 -0.053 0.000 1.064 520 L CA -0.248 54.469 54.840 -0.205 0.000 0.873 520 L CB 0.547 42.494 42.059 -0.186 0.000 1.139 520 L HN 0.600 nan 8.230 nan 0.000 0.490 521 W N 1.579 122.652 121.300 -0.379 0.000 3.707 521 W HA 0.392 5.055 4.660 0.005 0.000 0.294 521 W C -1.708 174.627 176.519 -0.306 0.000 1.248 521 W CA -0.984 56.203 57.345 -0.263 0.000 1.217 521 W CB 0.984 30.326 29.460 -0.196 0.000 1.306 521 W HN -0.217 nan 8.180 nan 0.000 0.532 522 K N 4.501 124.264 120.400 -1.062 0.000 2.532 522 K HA 0.807 5.130 4.320 0.005 0.000 0.265 522 K C -2.350 173.675 176.600 -0.958 0.000 0.948 522 K CA -0.920 54.742 56.287 -1.041 0.000 0.842 522 K CB 2.919 35.013 32.500 -0.678 0.000 1.392 522 K HN 0.473 nan 8.250 nan 0.000 0.436 523 F N 1.411 120.933 119.950 -0.714 0.000 2.588 523 F HA 0.205 4.735 4.527 0.005 0.000 0.318 523 F C -1.179 174.556 175.800 -0.109 0.000 1.155 523 F CA -0.472 57.335 58.000 -0.321 0.000 0.967 523 F CB 2.586 41.452 39.000 -0.224 0.000 1.236 523 F HN 0.673 nan 8.300 nan 0.000 0.455 524 Q N 3.313 122.672 119.800 -0.737 0.000 2.369 524 Q HA 0.211 4.554 4.340 0.005 0.000 0.247 524 Q C 0.787 176.428 176.000 -0.598 0.000 1.083 524 Q CA 0.521 55.858 55.803 -0.777 0.000 0.905 524 Q CB 0.988 29.230 28.738 -0.828 0.000 1.305 524 Q HN 0.767 nan 8.270 nan 0.000 0.465 525 T N 0.147 114.489 114.554 -0.355 0.000 3.023 525 T HA 0.173 4.526 4.350 0.005 0.000 0.266 525 T C 1.321 175.961 174.700 -0.100 0.000 1.093 525 T CA 0.529 62.379 62.100 -0.416 0.000 1.129 525 T CB 0.032 68.512 68.868 -0.647 0.000 0.899 525 T HN 0.794 nan 8.240 nan 0.000 0.491 526 G N -0.017 108.711 108.800 -0.121 0.000 2.218 526 G HA2 -0.134 3.829 3.960 0.005 0.000 0.216 526 G HA3 -0.134 3.829 3.960 0.005 0.000 0.216 526 G C 0.144 175.042 174.900 -0.004 0.000 0.994 526 G CA 0.109 45.189 45.100 -0.032 0.000 0.637 526 G HN 0.921 nan 8.290 nan 0.000 0.505 527 S N -0.621 115.084 115.700 0.009 0.000 2.564 527 S HA 0.685 5.158 4.470 0.005 0.000 0.274 527 S C 0.487 175.124 174.600 0.061 0.000 1.124 527 S CA 0.606 58.841 58.200 0.057 0.000 0.869 527 S CB 1.250 64.534 63.200 0.140 0.000 1.105 527 S HN 1.634 nan 8.310 nan 0.000 0.472 528 G N 2.206 111.053 108.800 0.078 0.000 2.414 528 G HA2 0.389 4.352 3.960 0.005 0.000 0.236 528 G HA3 0.389 4.352 3.960 0.005 0.000 0.236 528 G C -0.421 174.674 174.900 0.325 0.000 1.293 528 G CA -0.191 44.997 45.100 0.146 0.000 0.869 528 G HN 0.713 nan 8.290 nan 0.000 0.556 529 I N 1.585 122.335 120.570 0.300 0.000 2.336 529 I HA 0.243 4.416 4.170 0.005 0.000 0.292 529 I C 0.499 176.855 176.117 0.398 0.000 0.991 529 I CA -0.618 60.867 61.300 0.308 0.000 1.227 529 I CB 1.957 40.100 38.000 0.239 0.000 1.366 529 I HN 0.349 nan 8.210 nan 0.000 0.466 530 V N 2.443 122.614 119.914 0.428 0.000 2.771 530 V HA 0.417 4.540 4.120 0.005 0.000 0.355 530 V C -0.016 176.421 176.094 0.572 0.000 1.289 530 V CA -0.194 62.424 62.300 0.530 0.000 1.231 530 V CB -0.257 31.939 31.823 0.621 0.000 1.396 530 V HN 0.720 nan 8.190 nan 0.000 0.628 531 S N 0.095 116.063 115.700 0.447 0.000 2.732 531 S HA 0.930 5.403 4.470 0.005 0.000 0.293 531 S C -3.448 171.360 174.600 0.346 0.000 1.159 531 S CA -1.699 56.790 58.200 0.482 0.000 0.847 531 S CB 2.209 65.675 63.200 0.443 0.000 1.169 531 S HN 0.242 nan 8.310 nan 0.000 0.501 532 P HA 0.502 nan 4.420 nan 0.000 0.301 532 P C -2.712 174.736 177.300 0.247 0.000 1.348 532 P CA -1.667 61.579 63.100 0.242 0.000 0.826 532 P CB 0.780 32.592 31.700 0.188 0.000 0.945 533 P HA 0.275 nan 4.420 nan 0.000 0.274 533 P C -0.365 177.056 177.300 0.202 0.000 1.237 533 P CA -0.171 63.068 63.100 0.230 0.000 0.793 533 P CB 0.911 32.812 31.700 0.333 0.000 0.977 534 I N -3.028 117.664 120.570 0.204 0.000 3.042 534 I HA 0.804 4.977 4.170 0.005 0.000 0.310 534 I C -0.799 175.458 176.117 0.234 0.000 1.117 534 I CA -0.802 60.623 61.300 0.207 0.000 1.003 534 I CB 2.505 40.644 38.000 0.233 0.000 1.228 534 I HN 0.249 nan 8.210 nan 0.000 0.443 535 T N 2.239 116.934 114.554 0.236 0.000 2.896 535 T HA 0.770 5.123 4.350 0.005 0.000 0.297 535 T C -2.071 172.863 174.700 0.390 0.000 1.108 535 T CA -0.422 61.813 62.100 0.225 0.000 1.004 535 T CB 1.460 70.315 68.868 -0.021 0.000 1.159 535 T HN 0.942 nan 8.240 nan 0.000 0.499 536 W N 2.135 123.450 121.300 0.025 0.000 2.989 536 W HA 0.706 5.368 4.660 0.005 0.000 0.344 536 W C -1.818 174.740 176.519 0.065 0.000 1.233 536 W CA -0.889 56.472 57.345 0.027 0.000 1.187 536 W CB 0.592 30.065 29.460 0.021 0.000 1.443 536 W HN 0.775 nan 8.180 nan 0.000 0.573 537 E N 1.672 121.952 120.200 0.133 0.000 2.191 537 E HA 0.418 4.771 4.350 0.005 0.000 0.278 537 E C -1.270 175.372 176.600 0.071 0.000 0.972 537 E CA -0.774 55.647 56.400 0.035 0.000 0.804 537 E CB 1.778 31.508 29.700 0.051 0.000 1.110 537 E HN 0.506 nan 8.360 nan 0.000 0.394 538 Q N 3.404 123.224 119.800 0.034 0.000 2.275 538 Q HA 0.159 4.502 4.340 0.005 0.000 0.266 538 Q C -1.551 174.505 176.000 0.092 0.000 1.002 538 Q CA -0.489 55.340 55.803 0.044 0.000 0.761 538 Q CB 1.275 29.889 28.738 -0.207 0.000 1.255 538 Q HN 0.679 nan 8.270 nan 0.000 0.446 539 D N 3.608 124.051 120.400 0.071 0.000 2.755 539 D HA -0.224 4.418 4.640 0.005 0.000 0.227 539 D C 0.708 177.039 176.300 0.053 0.000 1.211 539 D CA 2.110 56.145 54.000 0.059 0.000 0.663 539 D CB -1.028 39.808 40.800 0.061 0.000 0.983 539 D HN 1.083 nan 8.370 nan 0.000 0.407 540 G N 0.469 109.291 108.800 0.037 0.000 2.168 540 G HA2 -0.359 3.604 3.960 0.005 0.000 0.263 540 G HA3 -0.359 3.604 3.960 0.005 0.000 0.263 540 G C 0.155 175.048 174.900 -0.011 0.000 0.977 540 G CA 0.543 45.650 45.100 0.012 0.000 0.659 540 G HN 0.745 nan 8.290 nan 0.000 0.533 541 E N -0.179 120.028 120.200 0.011 0.000 2.210 541 E HA 0.556 4.909 4.350 0.005 0.000 0.266 541 E C 0.108 176.663 176.600 -0.074 0.000 0.883 541 E CA -0.692 55.672 56.400 -0.059 0.000 0.761 541 E CB 0.845 30.522 29.700 -0.038 0.000 1.156 541 E HN 0.286 nan 8.360 nan 0.000 0.412 542 Q N 2.805 122.492 119.800 -0.188 0.000 2.296 542 Q HA 0.164 4.507 4.340 0.005 0.000 0.262 542 Q C -1.408 174.365 176.000 -0.378 0.000 0.981 542 Q CA 0.047 55.719 55.803 -0.219 0.000 0.905 542 Q CB 0.471 29.079 28.738 -0.217 0.000 1.186 542 Q HN 0.490 nan 8.270 nan 0.000 0.399 543 Y N 2.492 122.440 120.300 -0.586 0.000 2.468 543 Y HA 0.415 4.968 4.550 0.005 0.000 0.342 543 Y C -0.355 175.202 175.900 -0.572 0.000 1.021 543 Y CA -0.882 56.774 58.100 -0.740 0.000 1.079 543 Y CB 1.326 38.912 38.460 -1.457 0.000 1.226 543 Y HN 0.407 nan 8.280 nan 0.000 0.460 544 L N 2.146 123.232 121.223 -0.229 0.000 2.346 544 L HA 0.730 5.073 4.340 0.005 0.000 0.274 544 L C 0.130 177.044 176.870 0.072 0.000 1.007 544 L CA -0.535 54.261 54.840 -0.074 0.000 0.818 544 L CB 1.640 43.613 42.059 -0.142 0.000 1.284 544 L HN 0.821 nan 8.230 nan 0.000 0.424 545 G N 1.221 110.138 108.800 0.195 0.000 2.590 545 G HA2 0.577 4.540 3.960 0.005 0.000 0.310 545 G HA3 0.577 4.540 3.960 0.005 0.000 0.310 545 G C -1.749 173.088 174.900 -0.105 0.000 1.347 545 G CA -0.415 44.705 45.100 0.034 0.000 0.963 545 G HN 0.364 nan 8.290 nan 0.000 0.494 546 V N 1.630 121.282 119.914 -0.438 0.000 2.760 546 V HA 0.763 4.886 4.120 0.005 0.000 0.309 546 V C -0.342 175.675 176.094 -0.130 0.000 1.077 546 V CA -0.516 61.616 62.300 -0.280 0.000 0.910 546 V CB 2.352 33.716 31.823 -0.765 0.000 1.008 546 V HN 0.785 nan 8.190 nan 0.000 0.424 547 T N 5.796 120.504 114.554 0.257 0.000 2.806 547 T HA 0.646 4.999 4.350 0.005 0.000 0.290 547 T C -0.498 174.386 174.700 0.307 0.000 0.966 547 T CA -0.252 62.128 62.100 0.466 0.000 1.060 547 T CB 1.343 70.567 68.868 0.594 0.000 0.927 547 T HN 0.582 nan 8.240 nan 0.000 0.485 548 V N 1.927 122.015 119.914 0.291 0.000 2.604 548 V HA 0.907 5.029 4.120 0.005 0.000 0.305 548 V C 0.304 176.555 176.094 0.261 0.000 1.043 548 V CA -0.533 61.900 62.300 0.221 0.000 0.888 548 V CB 1.768 33.669 31.823 0.130 0.000 0.995 548 V HN 1.189 nan 8.190 nan 0.000 0.429 549 G N 3.062 112.026 108.800 0.273 0.000 1.968 549 G HA2 0.100 4.063 3.960 0.005 0.000 0.183 549 G HA3 0.100 4.063 3.960 0.005 0.000 0.183 549 G C -1.284 173.808 174.900 0.321 0.000 1.665 549 G CA -0.846 44.427 45.100 0.287 0.000 1.015 549 G HN 0.629 nan 8.290 nan 0.000 0.624 550 Y N 1.844 122.252 120.300 0.181 0.000 2.702 550 Y HA 0.454 5.006 4.550 0.005 0.000 0.336 550 Y C 1.090 177.092 175.900 0.170 0.000 1.235 550 Y CA 2.067 60.271 58.100 0.174 0.000 1.492 550 Y CB 1.162 39.699 38.460 0.129 0.000 1.308 550 Y HN 1.252 nan 8.280 nan 0.000 0.589 551 G N 0.995 109.378 108.800 -0.695 0.000 2.441 551 G HA2 0.501 4.464 3.960 0.005 0.000 0.225 551 G HA3 0.501 4.464 3.960 0.005 0.000 0.225 551 G C -0.233 174.462 174.900 -0.342 0.000 1.200 551 G CA 0.106 44.973 45.100 -0.388 0.000 0.947 551 G HN 1.604 nan 8.290 nan 0.000 0.484 552 G N -1.061 107.709 108.800 -0.050 0.000 2.642 552 G HA2 0.291 4.254 3.960 0.005 0.000 0.231 552 G HA3 0.291 4.254 3.960 0.005 0.000 0.231 552 G C 1.323 176.250 174.900 0.044 0.000 1.338 552 G CA 1.535 46.697 45.100 0.103 0.000 0.883 552 G HN 2.201 nan 8.290 nan 0.000 0.570 553 A N -1.254 121.654 122.820 0.147 0.000 1.969 553 A HA 0.227 4.549 4.320 0.005 0.000 0.218 553 A C 2.770 180.413 177.584 0.097 0.000 1.169 553 A CA 3.088 55.258 52.037 0.223 0.000 0.635 553 A CB -0.545 18.606 19.000 0.252 0.000 0.810 553 A HN 1.614 nan 8.150 nan 0.000 0.445 554 V N 0.619 120.384 119.914 -0.248 0.000 2.282 554 V HA -0.204 3.919 4.120 0.005 0.000 0.249 554 V C -0.102 176.026 176.094 0.058 0.000 1.057 554 V CA 2.650 64.876 62.300 -0.124 0.000 1.032 554 V CB -1.566 30.118 31.823 -0.232 0.000 0.645 554 V HN 0.372 nan 8.190 nan 0.000 0.447 555 P HA -0.115 nan 4.420 nan 0.000 0.218 555 P C 1.639 179.007 177.300 0.112 0.000 1.148 555 P CA 1.487 64.650 63.100 0.106 0.000 0.822 555 P CB -0.058 31.687 31.700 0.076 0.000 0.784 556 L N -5.343 115.964 121.223 0.140 0.000 2.463 556 L HA 0.170 4.513 4.340 0.005 0.000 0.219 556 L C 1.284 178.202 176.870 0.080 0.000 1.088 556 L CA 0.647 55.532 54.840 0.075 0.000 0.849 556 L CB -0.385 41.689 42.059 0.027 0.000 1.012 556 L HN 0.026 nan 8.230 nan 0.000 0.468 557 W N -0.450 120.942 121.300 0.154 0.000 2.324 557 W HA 0.344 5.007 4.660 0.005 0.000 0.316 557 W C 1.986 178.634 176.519 0.215 0.000 0.927 557 W CA -0.038 57.470 57.345 0.272 0.000 1.438 557 W CB -0.097 29.571 29.460 0.347 0.000 1.085 557 W HN -0.094 nan 8.180 nan 0.000 0.532 558 G N 0.787 109.758 108.800 0.286 0.000 2.509 558 G HA2 0.248 4.211 3.960 0.005 0.000 0.218 558 G HA3 0.248 4.211 3.960 0.005 0.000 0.218 558 G C 1.349 176.336 174.900 0.145 0.000 1.124 558 G CA 1.031 46.206 45.100 0.126 0.000 0.776 558 G HN 0.425 nan 8.290 nan 0.000 0.547 559 G N 0.746 109.675 108.800 0.215 0.000 2.556 559 G HA2 -0.388 3.575 3.960 0.005 0.000 0.283 559 G HA3 -0.388 3.575 3.960 0.005 0.000 0.283 559 G C 0.843 175.830 174.900 0.145 0.000 1.177 559 G CA 0.637 45.852 45.100 0.192 0.000 0.978 559 G HN 0.244 nan 8.290 nan 0.000 0.554 560 D N -0.218 120.262 120.400 0.133 0.000 2.133 560 D HA -0.094 4.549 4.640 0.005 0.000 0.192 560 D C 2.567 178.941 176.300 0.123 0.000 1.001 560 D CA 2.007 56.078 54.000 0.118 0.000 0.844 560 D CB -0.270 40.597 40.800 0.113 0.000 0.944 560 D HN 0.304 nan 8.370 nan 0.000 0.447 561 M N 0.459 120.150 119.600 0.150 0.000 2.195 561 M HA -0.140 4.343 4.480 0.005 0.000 0.260 561 M C 1.933 178.329 176.300 0.159 0.000 1.066 561 M CA 1.042 56.451 55.300 0.182 0.000 1.089 561 M CB -0.400 32.373 32.600 0.287 0.000 1.377 561 M HN 0.067 nan 8.290 nan 0.000 0.411 562 A N -0.807 122.100 122.820 0.146 0.000 1.873 562 A HA -0.192 4.131 4.320 0.005 0.000 0.215 562 A C 1.908 179.565 177.584 0.122 0.000 1.186 562 A CA 2.183 54.303 52.037 0.139 0.000 0.616 562 A CB -1.025 18.053 19.000 0.131 0.000 0.823 562 A HN 0.482 nan 8.150 nan 0.000 0.442 563 D N -0.441 120.023 120.400 0.108 0.000 2.144 563 D HA -0.118 4.525 4.640 0.005 0.000 0.199 563 D C 1.856 178.208 176.300 0.087 0.000 0.984 563 D CA 0.853 54.908 54.000 0.092 0.000 0.834 563 D CB -0.111 40.739 40.800 0.085 0.000 0.955 563 D HN 0.367 nan 8.370 nan 0.000 0.465 564 L N 0.103 121.379 121.223 0.088 0.000 2.012 564 L HA -0.190 4.153 4.340 0.005 0.000 0.210 564 L C 1.950 178.866 176.870 0.077 0.000 1.073 564 L CA 1.287 56.173 54.840 0.076 0.000 0.748 564 L CB -0.242 41.846 42.059 0.048 0.000 0.891 564 L HN 0.092 nan 8.230 nan 0.000 0.431 565 T N -1.205 113.401 114.554 0.086 0.000 3.148 565 T HA -0.062 4.291 4.350 0.005 0.000 0.253 565 T C 1.725 176.474 174.700 0.081 0.000 1.134 565 T CA 0.182 62.326 62.100 0.072 0.000 1.051 565 T CB -0.072 68.890 68.868 0.157 0.000 0.959 565 T HN 0.224 nan 8.240 nan 0.000 0.525 566 R N 1.465 122.018 120.500 0.088 0.000 2.105 566 R HA -0.060 4.283 4.340 0.005 0.000 0.239 566 R C -0.559 175.778 176.300 0.061 0.000 1.135 566 R CA 1.410 57.561 56.100 0.085 0.000 0.967 566 R CB -0.666 29.680 30.300 0.077 0.000 0.861 566 R HN 0.352 nan 8.270 nan 0.000 0.442 567 P HA 0.031 nan 4.420 nan 0.000 0.245 567 P C -0.429 176.867 177.300 -0.007 0.000 1.212 567 P CA 0.374 63.487 63.100 0.022 0.000 0.774 567 P CB 0.208 31.922 31.700 0.022 0.000 0.999 568 V N 1.134 121.020 119.914 -0.046 0.000 2.614 568 V HA 0.347 4.470 4.120 0.005 0.000 0.291 568 V C 0.905 176.996 176.094 -0.004 0.000 1.049 568 V CA -0.546 61.686 62.300 -0.113 0.000 1.038 568 V CB 0.676 32.252 31.823 -0.411 0.000 0.980 568 V HN 0.172 nan 8.190 nan 0.000 0.481 569 A N 4.880 127.708 122.820 0.013 0.000 2.293 569 A HA 0.532 4.855 4.320 0.005 0.000 0.302 569 A C 0.055 177.719 177.584 0.135 0.000 1.119 569 A CA -0.543 51.536 52.037 0.071 0.000 0.823 569 A CB 0.489 19.521 19.000 0.053 0.000 1.097 569 A HN 0.830 nan 8.150 nan 0.000 0.491 570 Q N -0.604 119.287 119.800 0.153 0.000 2.443 570 Q HA 0.489 4.832 4.340 0.005 0.000 0.232 570 Q C 0.450 176.550 176.000 0.167 0.000 1.026 570 Q CA 0.668 56.583 55.803 0.187 0.000 0.924 570 Q CB 1.133 29.973 28.738 0.170 0.000 1.256 570 Q HN 0.977 nan 8.270 nan 0.000 0.519 571 G N -1.534 107.380 108.800 0.189 0.000 2.570 571 G HA2 0.595 4.558 3.960 0.005 0.000 0.310 571 G HA3 0.595 4.558 3.960 0.005 0.000 0.310 571 G C -1.262 173.755 174.900 0.194 0.000 1.266 571 G CA -0.168 45.032 45.100 0.168 0.000 0.825 571 G HN 0.746 nan 8.290 nan 0.000 0.483 572 G N -0.463 108.422 108.800 0.142 0.000 2.667 572 G HA2 0.644 4.607 3.960 0.005 0.000 0.244 572 G HA3 0.644 4.607 3.960 0.005 0.000 0.244 572 G C -0.624 174.076 174.900 -0.334 0.000 3.242 572 G CA 0.936 46.128 45.100 0.154 0.000 0.634 572 G HN 1.823 nan 8.290 nan 0.000 0.410 573 S N 0.254 115.632 115.700 -0.537 0.000 2.611 573 S HA 0.824 5.297 4.470 0.005 0.000 0.268 573 S C -1.556 172.823 174.600 -0.368 0.000 1.156 573 S CA -1.069 56.676 58.200 -0.759 0.000 0.817 573 S CB 2.242 65.301 63.200 -0.235 0.000 1.122 573 S HN 1.156 nan 8.310 nan 0.000 0.466 574 F N 0.795 120.563 119.950 -0.303 0.000 2.508 574 F HA 0.833 5.363 4.527 0.005 0.000 0.325 574 F C -1.837 174.008 175.800 0.074 0.000 1.090 574 F CA -0.772 57.279 58.000 0.086 0.000 0.945 574 F CB 1.331 40.471 39.000 0.235 0.000 1.156 574 F HN 0.715 nan 8.300 nan 0.000 0.463 575 W N 4.603 125.416 121.300 -0.812 0.000 2.998 575 W HA 0.694 5.357 4.660 0.006 0.000 0.335 575 W C -1.621 174.286 176.519 -1.020 0.000 1.110 575 W CA -1.059 55.810 57.345 -0.793 0.000 1.230 575 W CB 1.720 30.852 29.460 -0.546 0.000 1.405 575 W HN 0.258 nan 8.180 nan 0.000 0.493 576 V N 3.844 123.225 119.914 -0.889 0.000 2.495 576 V HA 0.537 4.660 4.120 0.005 0.000 0.298 576 V C -0.818 174.931 176.094 -0.575 0.000 1.031 576 V CA -0.870 61.016 62.300 -0.691 0.000 0.871 576 V CB 0.983 32.201 31.823 -1.009 0.000 0.988 576 V HN 0.327 nan 8.190 nan 0.000 0.432 577 F N 3.901 123.662 119.950 -0.315 0.000 2.579 577 F HA 0.862 5.392 4.527 0.005 0.000 0.324 577 F C 0.194 175.751 175.800 -0.406 0.000 1.058 577 F CA -0.580 57.253 58.000 -0.278 0.000 0.944 577 F CB 2.230 41.152 39.000 -0.131 0.000 1.245 577 F HN 0.593 nan 8.300 nan 0.000 0.477 578 K N -0.103 120.153 120.400 -0.240 0.000 2.644 578 K HA 0.659 4.982 4.320 0.005 0.000 0.284 578 K C -2.261 174.120 176.600 -0.365 0.000 1.023 578 K CA -0.949 55.080 56.287 -0.430 0.000 0.809 578 K CB 0.928 32.987 32.500 -0.734 0.000 1.504 578 K HN 0.483 nan 8.250 nan 0.000 0.365 579 L N 1.567 122.554 121.223 -0.393 0.000 2.357 579 L HA 0.527 4.870 4.340 0.005 0.000 0.273 579 L C -2.182 174.459 176.870 -0.382 0.000 1.080 579 L CA -2.145 52.466 54.840 -0.383 0.000 0.803 579 L CB 1.271 43.104 42.059 -0.377 0.000 1.174 579 L HN 0.562 nan 8.230 nan 0.000 0.443 580 P HA 0.082 nan 4.420 nan 0.000 0.267 580 P C 0.014 176.981 177.300 -0.556 0.000 1.205 580 P CA 0.032 62.794 63.100 -0.564 0.000 0.765 580 P CB 0.860 31.973 31.700 -0.979 0.000 0.828 581 S N 2.318 117.853 115.700 -0.275 0.000 2.383 581 S HA -0.053 4.420 4.470 0.005 0.000 0.227 581 S C 0.916 175.464 174.600 -0.087 0.000 1.026 581 S CA 0.381 58.495 58.200 -0.143 0.000 0.981 581 S CB -0.527 62.657 63.200 -0.027 0.000 0.818 581 S HN 0.610 nan 8.310 nan 0.000 0.472 582 W N 0.000 121.273 121.300 -0.046 0.000 2.388 582 W HA 0.000 4.663 4.660 0.005 0.000 0.303 582 W CA 0.000 57.325 57.345 -0.033 0.000 1.226 582 W CB 0.000 29.446 29.460 -0.024 0.000 1.126 582 W HN 0.000 nan 8.180 nan 0.000 0.535