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 2zyo_1_A DATA FIRST_RESID 13 DATA SEQUENCE KSEGKPDKLV VWENADDGVQ LNNTKKWAGE FTKKTGIQVE VVPVALLKQQ DATA SEQUENCE EKLTLDGPAG KGADLVTWPH DRLGEAVTKG LLQPIQVDNS VKNQFDDVAM DATA SEQUENCE KALTYGGKLY GLPKAIESVA LIYNKKLMGQ VPATYDELFQ YAKANNKPDE DATA SEQUENCE QKYGVLFEAN NFYYTYFLFA AKGAAVFKEQ DGTLDPNEIG LNSPEAVQGM DATA SEQUENCE NEVQKWFTEA RLPQSLKADT VNGLFKSGKV AAVINGPWAI KDYQAAGINV DATA SEQUENCE GVAPLPKIDG KDAQTFIGVK GWYLSAYSKY PKYATELMQF LTSKEALASR DATA SEQUENCE FKETGEIPPQ KELLNDPMIK NNPVVNGFAK QASKGVPMPS IPEMGVVWEP DATA SEQUENCE INNAHTFVAQ GKQTPEQALN DAVKIMKEKI QTMKQ 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.626 176.600 0.044 0.000 0.988 13 K CA 0.000 56.309 56.287 0.037 0.000 0.838 13 K CB 0.000 32.530 32.500 0.049 0.000 1.064 14 S N 0.874 116.605 115.700 0.051 0.000 2.748 14 S HA 0.008 4.504 4.470 0.044 0.000 0.241 14 S C -0.056 174.593 174.600 0.081 0.000 1.064 14 S CA 0.132 58.363 58.200 0.052 0.000 0.892 14 S CB 0.122 63.342 63.200 0.034 0.000 0.810 14 S HN 0.681 nan 8.310 nan 0.000 0.555 15 E N 2.121 122.392 120.200 0.117 0.000 2.166 15 E HA 0.358 4.735 4.350 0.044 0.000 0.279 15 E C 0.190 176.954 176.600 0.273 0.000 1.095 15 E CA -0.455 56.064 56.400 0.199 0.000 0.888 15 E CB 0.383 30.235 29.700 0.254 0.000 1.041 15 E HN 0.359 nan 8.360 nan 0.000 0.414 16 G N 4.184 113.115 108.800 0.219 0.000 2.491 16 G HA2 -0.041 3.945 3.960 0.044 0.000 0.242 16 G HA3 -0.041 3.945 3.960 0.044 0.000 0.242 16 G C -0.324 174.624 174.900 0.081 0.000 1.266 16 G CA -0.469 44.730 45.100 0.164 0.000 0.844 16 G HN 0.555 nan 8.290 nan 0.000 0.571 17 K N 2.662 122.994 120.400 -0.113 0.000 2.412 17 K HA 0.138 4.484 4.320 0.044 0.000 0.284 17 K C -1.812 174.447 176.600 -0.568 0.000 1.046 17 K CA -1.123 54.821 56.287 -0.571 0.000 0.999 17 K CB 0.544 32.845 32.500 -0.331 0.000 0.941 17 K HN 0.253 nan 8.250 nan 0.000 0.474 18 P HA -0.006 nan 4.420 nan 0.000 0.275 18 P C -0.155 176.818 177.300 -0.544 0.000 1.227 18 P CA -0.157 62.312 63.100 -1.051 0.000 0.781 18 P CB 0.831 31.585 31.700 -1.577 0.000 0.906 19 D N 2.736 122.925 120.400 -0.351 0.000 2.183 19 D HA -0.104 4.562 4.640 0.044 0.000 0.203 19 D C 0.226 176.416 176.300 -0.183 0.000 0.969 19 D CA 1.180 55.058 54.000 -0.203 0.000 0.842 19 D CB 0.380 41.111 40.800 -0.114 0.000 0.957 19 D HN 0.591 nan 8.370 nan 0.000 0.484 20 K N -0.538 119.732 120.400 -0.217 0.000 2.546 20 K HA 0.556 4.903 4.320 0.044 0.000 0.264 20 K C -1.594 174.905 176.600 -0.168 0.000 0.937 20 K CA -0.929 55.273 56.287 -0.142 0.000 0.833 20 K CB 1.862 34.321 32.500 -0.068 0.000 1.378 20 K HN -0.036 nan 8.250 nan 0.000 0.432 21 L N 1.730 122.886 121.223 -0.112 0.000 2.342 21 L HA 0.617 4.984 4.340 0.044 0.000 0.271 21 L C -0.853 175.971 176.870 -0.077 0.000 1.008 21 L CA -1.418 53.361 54.840 -0.101 0.000 0.818 21 L CB 2.276 44.254 42.059 -0.135 0.000 1.296 21 L HN 0.426 nan 8.230 nan 0.000 0.427 22 V N 2.658 122.525 119.914 -0.078 0.000 2.459 22 V HA 0.533 4.680 4.120 0.044 0.000 0.295 22 V C -0.336 175.677 176.094 -0.135 0.000 1.029 22 V CA -0.646 61.617 62.300 -0.063 0.000 0.874 22 V CB 2.183 33.988 31.823 -0.031 0.000 0.985 22 V HN 0.412 nan 8.190 nan 0.000 0.438 23 V N 3.212 123.093 119.914 -0.056 0.000 2.588 23 V HA 0.494 4.640 4.120 0.044 0.000 0.304 23 V C -1.188 175.058 176.094 0.252 0.000 1.042 23 V CA -0.687 61.580 62.300 -0.055 0.000 0.877 23 V CB 2.170 33.887 31.823 -0.176 0.000 0.996 23 V HN 0.826 nan 8.190 nan 0.000 0.425 24 W N 2.848 124.241 121.300 0.156 0.000 2.391 24 W HA 0.752 5.437 4.660 0.042 0.000 0.311 24 W C 0.099 176.785 176.519 0.279 0.000 1.087 24 W CA -0.856 56.602 57.345 0.189 0.000 1.209 24 W CB 1.329 30.898 29.460 0.182 0.000 1.273 24 W HN 0.576 nan 8.180 nan 0.000 0.482 25 E N 2.017 122.466 120.200 0.414 0.000 2.343 25 E HA 0.230 4.606 4.350 0.044 0.000 0.270 25 E C -0.378 176.318 176.600 0.159 0.000 0.895 25 E CA -0.870 55.711 56.400 0.301 0.000 0.767 25 E CB 0.931 30.829 29.700 0.329 0.000 1.248 25 E HN 0.218 nan 8.360 nan 0.000 0.440 26 N N 2.043 120.798 118.700 0.092 0.000 2.131 26 N HA -0.118 4.648 4.740 0.044 0.000 0.276 26 N C 0.143 175.674 175.510 0.035 0.000 1.295 26 N CA 1.044 54.120 53.050 0.044 0.000 0.818 26 N CB 0.851 39.345 38.487 0.012 0.000 1.049 26 N HN 0.554 nan 8.380 nan 0.000 0.484 27 A N 3.178 126.004 122.820 0.010 0.000 2.030 27 A HA -0.075 4.272 4.320 0.044 0.000 0.215 27 A C 1.452 179.032 177.584 -0.007 0.000 1.164 27 A CA 1.151 53.186 52.037 -0.004 0.000 0.697 27 A CB -0.167 18.815 19.000 -0.031 0.000 0.827 27 A HN 0.829 nan 8.150 nan 0.000 0.457 28 D N -0.887 119.507 120.400 -0.011 0.000 2.305 28 D HA -0.019 4.648 4.640 0.044 0.000 0.206 28 D C 0.243 176.538 176.300 -0.008 0.000 0.974 28 D CA 0.463 54.454 54.000 -0.015 0.000 0.871 28 D CB -0.065 40.720 40.800 -0.024 0.000 0.947 28 D HN 0.167 nan 8.370 nan 0.000 0.516 29 D N -0.193 120.206 120.400 -0.002 0.000 2.373 29 D HA 0.307 4.973 4.640 0.044 0.000 0.227 29 D C 1.387 177.695 176.300 0.013 0.000 1.091 29 D CA -0.407 53.595 54.000 0.003 0.000 0.840 29 D CB 1.574 42.375 40.800 0.000 0.000 1.060 29 D HN 0.105 nan 8.370 nan 0.000 0.502 30 G N 2.511 111.318 108.800 0.012 0.000 2.421 30 G HA2 -0.200 3.787 3.960 0.044 0.000 0.216 30 G HA3 -0.200 3.787 3.960 0.044 0.000 0.216 30 G C 1.567 176.482 174.900 0.026 0.000 1.171 30 G CA 1.281 46.391 45.100 0.017 0.000 0.775 30 G HN 0.512 nan 8.290 nan 0.000 0.543 31 V N -1.641 118.286 119.914 0.021 0.000 2.515 31 V HA -0.129 4.018 4.120 0.044 0.000 0.250 31 V C 2.412 178.535 176.094 0.049 0.000 1.058 31 V CA 2.213 64.530 62.300 0.028 0.000 1.064 31 V CB -0.722 31.109 31.823 0.013 0.000 0.675 31 V HN 0.409 nan 8.190 nan 0.000 0.461 32 Q N -0.129 119.697 119.800 0.043 0.000 2.084 32 Q HA -0.123 4.243 4.340 0.044 0.000 0.202 32 Q C 2.257 178.315 176.000 0.096 0.000 0.978 32 Q CA 1.998 57.836 55.803 0.059 0.000 0.844 32 Q CB -0.307 28.447 28.738 0.027 0.000 0.898 32 Q HN 0.635 nan 8.270 nan 0.000 0.426 33 L N 1.332 122.604 121.223 0.083 0.000 2.027 33 L HA -0.162 4.204 4.340 0.044 0.000 0.206 33 L C 1.608 178.543 176.870 0.109 0.000 1.074 33 L CA 1.716 56.618 54.840 0.103 0.000 0.745 33 L CB -0.461 41.642 42.059 0.074 0.000 0.898 33 L HN 0.135 nan 8.230 nan 0.000 0.433 34 N N -0.127 118.622 118.700 0.081 0.000 2.244 34 N HA -0.196 4.570 4.740 0.044 0.000 0.183 34 N C 1.678 177.242 175.510 0.090 0.000 1.016 34 N CA 1.223 54.314 53.050 0.068 0.000 0.866 34 N CB -0.776 37.736 38.487 0.041 0.000 0.980 34 N HN 0.527 nan 8.380 nan 0.000 0.430 35 N N 0.848 119.626 118.700 0.129 0.000 2.120 35 N HA -0.099 4.668 4.740 0.044 0.000 0.188 35 N C 1.005 176.700 175.510 0.309 0.000 1.024 35 N CA 1.369 54.545 53.050 0.210 0.000 0.852 35 N CB 0.054 38.682 38.487 0.235 0.000 1.003 35 N HN 0.095 nan 8.380 nan 0.000 0.424 36 T N 1.339 116.066 114.554 0.289 0.000 2.788 36 T HA -0.047 4.330 4.350 0.044 0.000 0.268 36 T C 1.834 176.675 174.700 0.234 0.000 1.044 36 T CA 0.954 63.254 62.100 0.334 0.000 1.139 36 T CB -0.021 69.078 68.868 0.384 0.000 0.867 36 T HN 0.322 nan 8.240 nan 0.000 0.454 37 K N 0.962 121.456 120.400 0.158 0.000 2.097 37 K HA -0.102 4.244 4.320 0.044 0.000 0.206 37 K C 2.390 179.023 176.600 0.054 0.000 1.049 37 K CA 1.043 57.388 56.287 0.095 0.000 0.933 37 K CB -0.109 32.430 32.500 0.066 0.000 0.717 37 K HN 0.270 nan 8.250 nan 0.000 0.442 38 K N 0.337 120.743 120.400 0.010 0.000 2.002 38 K HA -0.182 4.164 4.320 0.044 0.000 0.209 38 K C 1.778 178.255 176.600 -0.205 0.000 1.048 38 K CA 1.680 57.864 56.287 -0.173 0.000 0.930 38 K CB -0.139 32.162 32.500 -0.331 0.000 0.714 38 K HN 0.205 nan 8.250 nan 0.000 0.438 39 W N 0.483 121.880 121.300 0.163 0.000 2.476 39 W HA 0.054 4.740 4.660 0.044 0.000 0.281 39 W C 2.361 179.061 176.519 0.301 0.000 1.230 39 W CA 0.648 58.148 57.345 0.257 0.000 1.287 39 W CB -0.155 29.434 29.460 0.215 0.000 1.108 39 W HN 0.233 nan 8.180 nan 0.000 0.567 40 A N 0.754 123.769 122.820 0.325 0.000 1.908 40 A HA -0.110 4.236 4.320 0.044 0.000 0.218 40 A C 2.255 179.934 177.584 0.159 0.000 1.181 40 A CA 2.064 54.208 52.037 0.179 0.000 0.627 40 A CB -1.519 17.529 19.000 0.079 0.000 0.818 40 A HN 0.317 nan 8.150 nan 0.000 0.445 41 G N -0.530 108.333 108.800 0.104 0.000 2.440 41 G HA2 -0.227 3.759 3.960 0.044 0.000 0.218 41 G HA3 -0.227 3.759 3.960 0.044 0.000 0.218 41 G C 1.403 176.334 174.900 0.051 0.000 1.154 41 G CA 1.021 46.148 45.100 0.045 0.000 0.767 41 G HN 0.503 nan 8.290 nan 0.000 0.552 42 E N -0.044 120.228 120.200 0.118 0.000 2.106 42 E HA -0.087 4.290 4.350 0.044 0.000 0.192 42 E C 2.067 178.697 176.600 0.049 0.000 0.984 42 E CA 0.414 56.928 56.400 0.190 0.000 0.806 42 E CB -0.359 29.599 29.700 0.430 0.000 0.750 42 E HN 0.498 nan 8.360 nan 0.000 0.458 43 F N 2.006 121.787 119.950 -0.281 0.000 2.134 43 F HA -0.199 4.355 4.527 0.045 0.000 0.299 43 F C 2.370 177.961 175.800 -0.347 0.000 1.097 43 F CA 1.689 59.242 58.000 -0.746 0.000 1.264 43 F CB -0.302 38.310 39.000 -0.647 0.000 1.001 43 F HN -0.079 nan 8.300 nan 0.000 0.479 44 T N 0.252 114.774 114.554 -0.053 0.000 2.746 44 T HA -0.237 4.139 4.350 0.044 0.000 0.267 44 T C 2.020 176.629 174.700 -0.151 0.000 1.039 44 T CA 1.659 63.706 62.100 -0.088 0.000 1.142 44 T CB -0.315 68.549 68.868 -0.005 0.000 0.866 44 T HN 0.215 nan 8.240 nan 0.000 0.444 45 K N 0.924 121.258 120.400 -0.112 0.000 2.097 45 K HA -0.118 4.228 4.320 0.044 0.000 0.206 45 K C 2.377 178.898 176.600 -0.132 0.000 1.049 45 K CA 1.289 57.522 56.287 -0.091 0.000 0.933 45 K CB -0.057 32.418 32.500 -0.042 0.000 0.717 45 K HN 0.211 nan 8.250 nan 0.000 0.442 46 K N -0.253 120.018 120.400 -0.214 0.000 2.116 46 K HA -0.084 4.262 4.320 0.044 0.000 0.203 46 K C 1.699 178.121 176.600 -0.297 0.000 1.052 46 K CA 1.777 57.922 56.287 -0.237 0.000 0.952 46 K CB 0.122 32.446 32.500 -0.295 0.000 0.729 46 K HN 0.291 nan 8.250 nan 0.000 0.446 47 T N -4.643 109.647 114.554 -0.440 0.000 2.969 47 T HA 0.232 4.608 4.350 0.044 0.000 0.250 47 T C 1.290 175.841 174.700 -0.248 0.000 1.021 47 T CA 0.528 62.383 62.100 -0.409 0.000 1.003 47 T CB 0.659 69.098 68.868 -0.715 0.000 1.040 47 T HN 0.327 nan 8.240 nan 0.000 0.492 48 G N 1.712 110.385 108.800 -0.211 0.000 2.162 48 G HA2 -0.209 3.777 3.960 0.044 0.000 0.260 48 G HA3 -0.209 3.777 3.960 0.044 0.000 0.260 48 G C -0.007 174.817 174.900 -0.127 0.000 0.976 48 G CA 0.199 45.217 45.100 -0.138 0.000 0.655 48 G HN 0.674 nan 8.290 nan 0.000 0.533 49 I N 1.296 121.780 120.570 -0.143 0.000 2.325 49 I HA 0.225 4.421 4.170 0.044 0.000 0.291 49 I C 0.970 177.070 176.117 -0.028 0.000 1.019 49 I CA -0.492 60.754 61.300 -0.090 0.000 1.302 49 I CB 1.445 39.426 38.000 -0.032 0.000 1.401 49 I HN 0.225 nan 8.210 nan 0.000 0.485 50 Q N 5.625 125.397 119.800 -0.046 0.000 2.300 50 Q HA 0.178 4.544 4.340 0.044 0.000 0.280 50 Q C -1.280 174.718 176.000 -0.003 0.000 1.033 50 Q CA 0.043 55.833 55.803 -0.022 0.000 0.903 50 Q CB 0.951 29.669 28.738 -0.033 0.000 1.195 50 Q HN 0.504 nan 8.270 nan 0.000 0.386 51 V N 5.118 125.042 119.914 0.017 0.000 2.376 51 V HA 0.213 4.359 4.120 0.044 0.000 0.287 51 V C -0.376 175.723 176.094 0.008 0.000 1.015 51 V CA -0.603 61.697 62.300 -0.000 0.000 0.834 51 V CB 1.394 33.215 31.823 -0.002 0.000 1.001 51 V HN 0.803 nan 8.190 nan 0.000 0.428 52 E N 4.046 124.252 120.200 0.010 0.000 2.130 52 E HA 0.435 4.811 4.350 0.044 0.000 0.284 52 E C -1.156 175.486 176.600 0.070 0.000 1.018 52 E CA -0.402 56.023 56.400 0.042 0.000 0.817 52 E CB 1.543 31.276 29.700 0.054 0.000 1.078 52 E HN 0.504 nan 8.360 nan 0.000 0.396 53 V N 5.760 125.725 119.914 0.085 0.000 2.350 53 V HA 0.200 4.346 4.120 0.044 0.000 0.276 53 V C -0.104 176.081 176.094 0.151 0.000 1.028 53 V CA -0.688 61.688 62.300 0.127 0.000 0.860 53 V CB 1.293 33.185 31.823 0.115 0.000 0.990 53 V HN 0.456 nan 8.190 nan 0.000 0.453 54 V N 7.972 128.024 119.914 0.230 0.000 2.398 54 V HA 0.395 4.541 4.120 0.044 0.000 0.286 54 V C -2.124 174.032 176.094 0.103 0.000 1.026 54 V CA -2.040 60.362 62.300 0.170 0.000 0.868 54 V CB 2.056 34.018 31.823 0.232 0.000 0.982 54 V HN 0.713 nan 8.190 nan 0.000 0.443 55 P HA 0.238 nan 4.420 nan 0.000 0.275 55 P C -0.940 176.303 177.300 -0.095 0.000 1.276 55 P CA 0.094 63.194 63.100 -0.001 0.000 0.782 55 P CB 0.989 32.685 31.700 -0.006 0.000 0.851 56 V N 3.250 123.115 119.914 -0.082 0.000 2.668 56 V HA 0.480 4.626 4.120 0.044 0.000 0.304 56 V C 0.415 176.487 176.094 -0.037 0.000 1.071 56 V CA -1.260 60.944 62.300 -0.160 0.000 0.894 56 V CB 1.786 33.368 31.823 -0.401 0.000 1.008 56 V HN 0.639 nan 8.190 nan 0.000 0.425 57 A N 3.643 126.432 122.820 -0.051 0.000 2.540 57 A HA 0.365 4.711 4.320 0.044 0.000 0.239 57 A C 1.193 178.793 177.584 0.027 0.000 1.061 57 A CA -0.094 51.931 52.037 -0.019 0.000 0.758 57 A CB 0.035 19.008 19.000 -0.044 0.000 0.991 57 A HN 0.819 nan 8.150 nan 0.000 0.502 58 L N 2.109 123.359 121.223 0.046 0.000 1.997 58 L HA -0.224 4.142 4.340 0.044 0.000 0.216 58 L C 2.231 179.169 176.870 0.112 0.000 1.074 58 L CA 1.893 56.798 54.840 0.109 0.000 0.763 58 L CB -0.877 41.220 42.059 0.063 0.000 0.890 58 L HN 0.778 nan 8.230 nan 0.000 0.434 59 L N -1.329 119.900 121.223 0.010 0.000 2.599 59 L HA -0.073 4.293 4.340 0.044 0.000 0.230 59 L C 1.805 178.625 176.870 -0.084 0.000 1.141 59 L CA 0.349 55.156 54.840 -0.056 0.000 0.877 59 L CB -0.314 41.690 42.059 -0.093 0.000 1.009 59 L HN 0.274 nan 8.230 nan 0.000 0.447 60 K N -0.845 119.526 120.400 -0.048 0.000 2.360 60 K HA 0.074 4.420 4.320 0.044 0.000 0.196 60 K C 1.659 178.237 176.600 -0.037 0.000 1.049 60 K CA -0.064 56.181 56.287 -0.070 0.000 1.049 60 K CB 0.459 32.908 32.500 -0.085 0.000 0.881 60 K HN 0.303 nan 8.250 nan 0.000 0.542 61 Q N 1.026 120.872 119.800 0.077 0.000 2.119 61 Q HA -0.188 4.178 4.340 0.044 0.000 0.201 61 Q C 2.056 178.210 176.000 0.257 0.000 0.972 61 Q CA 1.394 57.383 55.803 0.310 0.000 0.847 61 Q CB 0.086 29.225 28.738 0.669 0.000 0.903 61 Q HN 0.319 nan 8.270 nan 0.000 0.433 62 Q N 0.862 120.533 119.800 -0.216 0.000 2.050 62 Q HA -0.211 4.155 4.340 0.044 0.000 0.202 62 Q C 1.667 177.573 176.000 -0.158 0.000 0.980 62 Q CA 1.436 56.933 55.803 -0.510 0.000 0.840 62 Q CB 0.172 28.313 28.738 -0.995 0.000 0.898 62 Q HN 0.367 nan 8.270 nan 0.000 0.424 63 E N 0.139 120.260 120.200 -0.132 0.000 2.077 63 E HA -0.204 4.172 4.350 0.044 0.000 0.193 63 E C 1.902 178.503 176.600 0.001 0.000 0.989 63 E CA 1.062 57.419 56.400 -0.071 0.000 0.800 63 E CB -0.009 29.638 29.700 -0.088 0.000 0.746 63 E HN 0.179 nan 8.360 nan 0.000 0.452 64 K N 0.613 121.033 120.400 0.033 0.000 2.097 64 K HA -0.155 4.191 4.320 0.044 0.000 0.205 64 K C 2.124 178.895 176.600 0.285 0.000 1.050 64 K CA 0.686 57.010 56.287 0.063 0.000 0.938 64 K CB -0.017 32.387 32.500 -0.159 0.000 0.718 64 K HN 0.030 nan 8.250 nan 0.000 0.442 65 L N 1.088 122.582 121.223 0.450 0.000 2.141 65 L HA -0.103 4.263 4.340 0.044 0.000 0.209 65 L C 1.869 178.830 176.870 0.150 0.000 1.094 65 L CA 1.786 56.860 54.840 0.390 0.000 0.763 65 L CB -0.551 41.746 42.059 0.396 0.000 0.908 65 L HN 0.151 nan 8.230 nan 0.000 0.437 66 T N -0.497 114.120 114.554 0.105 0.000 2.803 66 T HA -0.189 4.187 4.350 0.044 0.000 0.269 66 T C 1.691 176.381 174.700 -0.017 0.000 1.052 66 T CA 1.792 63.914 62.100 0.037 0.000 1.136 66 T CB -0.248 68.628 68.868 0.013 0.000 0.864 66 T HN 0.268 nan 8.240 nan 0.000 0.467 67 L N 0.763 121.988 121.223 0.005 0.000 2.130 67 L HA 0.166 4.532 4.340 0.044 0.000 0.200 67 L C 1.717 178.569 176.870 -0.030 0.000 1.075 67 L CA 1.654 56.484 54.840 -0.016 0.000 0.768 67 L CB -0.293 41.766 42.059 -0.000 0.000 0.933 67 L HN -0.067 nan 8.230 nan 0.000 0.451 68 D N -0.364 120.064 120.400 0.046 0.000 2.183 68 D HA -0.035 4.631 4.640 0.044 0.000 0.203 68 D C 2.076 178.340 176.300 -0.061 0.000 0.969 68 D CA 1.162 55.205 54.000 0.072 0.000 0.842 68 D CB -0.464 40.511 40.800 0.291 0.000 0.957 68 D HN 0.464 nan 8.370 nan 0.000 0.484 69 G N 1.726 110.409 108.800 -0.195 0.000 2.511 69 G HA2 -0.214 3.772 3.960 0.044 0.000 0.216 69 G HA3 -0.214 3.772 3.960 0.044 0.000 0.216 69 G C -0.698 173.665 174.900 -0.894 0.000 1.218 69 G CA 0.630 45.393 45.100 -0.563 0.000 0.788 69 G HN 0.288 nan 8.290 nan 0.000 0.560 70 P HA -0.006 nan 4.420 nan 0.000 0.218 70 P C 1.877 179.060 177.300 -0.196 0.000 1.148 70 P CA 1.749 64.550 63.100 -0.498 0.000 0.822 70 P CB -0.117 31.416 31.700 -0.278 0.000 0.784 71 A N -0.970 121.756 122.820 -0.158 0.000 2.168 71 A HA 0.321 4.667 4.320 0.044 0.000 0.215 71 A C 1.795 179.358 177.584 -0.035 0.000 1.152 71 A CA 1.091 53.090 52.037 -0.064 0.000 0.716 71 A CB -1.367 17.612 19.000 -0.036 0.000 0.794 71 A HN 0.263 nan 8.150 nan 0.000 0.465 72 G N -0.896 107.874 108.800 -0.051 0.000 2.157 72 G HA2 -0.272 3.714 3.960 0.044 0.000 0.248 72 G HA3 -0.272 3.714 3.960 0.044 0.000 0.248 72 G C 0.618 175.530 174.900 0.020 0.000 0.979 72 G CA 0.693 45.791 45.100 -0.004 0.000 0.650 72 G HN 0.567 nan 8.290 nan 0.000 0.529 73 K N 0.335 120.752 120.400 0.028 0.000 2.414 73 K HA 0.396 4.743 4.320 0.044 0.000 0.204 73 K C 1.445 178.128 176.600 0.138 0.000 1.026 73 K CA 0.168 56.504 56.287 0.083 0.000 1.108 73 K CB 1.016 33.571 32.500 0.092 0.000 0.855 73 K HN 0.379 nan 8.250 nan 0.000 0.517 74 G N 0.945 109.776 108.800 0.050 0.000 2.572 74 G HA2 0.450 4.436 3.960 0.044 0.000 0.261 74 G HA3 0.450 4.436 3.960 0.044 0.000 0.261 74 G C -0.275 174.467 174.900 -0.263 0.000 1.197 74 G CA -0.574 44.489 45.100 -0.060 0.000 0.870 74 G HN 0.223 nan 8.290 nan 0.000 0.548 75 A N 0.188 122.489 122.820 -0.865 0.000 2.386 75 A HA 0.333 4.680 4.320 0.044 0.000 0.248 75 A C 1.099 178.439 177.584 -0.407 0.000 1.082 75 A CA -0.132 51.415 52.037 -0.817 0.000 0.789 75 A CB 0.367 18.418 19.000 -1.582 0.000 1.025 75 A HN 0.674 nan 8.150 nan 0.000 0.490 76 D N 0.124 120.376 120.400 -0.246 0.000 2.137 76 D HA 0.044 4.710 4.640 0.044 0.000 0.202 76 D C 0.195 176.407 176.300 -0.147 0.000 0.970 76 D CA 1.185 55.107 54.000 -0.130 0.000 0.837 76 D CB 0.054 40.813 40.800 -0.068 0.000 0.981 76 D HN 0.427 nan 8.370 nan 0.000 0.475 77 L N 1.530 122.629 121.223 -0.207 0.000 2.341 77 L HA 0.392 4.758 4.340 0.044 0.000 0.278 77 L C -0.077 176.771 176.870 -0.037 0.000 1.005 77 L CA -0.833 53.915 54.840 -0.153 0.000 0.818 77 L CB 2.234 44.082 42.059 -0.351 0.000 1.259 77 L HN -0.193 nan 8.230 nan 0.000 0.418 78 V N -0.443 119.520 119.914 0.081 0.000 3.126 78 V HA 0.863 5.010 4.120 0.044 0.000 0.314 78 V C -0.564 175.517 176.094 -0.021 0.000 1.138 78 V CA -0.557 61.836 62.300 0.155 0.000 1.034 78 V CB 2.109 34.020 31.823 0.148 0.000 1.075 78 V HN 0.768 nan 8.190 nan 0.000 0.442 79 T N 1.744 116.244 114.554 -0.090 0.000 3.041 79 T HA 0.749 5.125 4.350 0.044 0.000 0.321 79 T C -1.969 172.707 174.700 -0.041 0.000 1.184 79 T CA -0.081 61.739 62.100 -0.466 0.000 1.050 79 T CB 1.234 69.657 68.868 -0.742 0.000 1.159 79 T HN 1.723 nan 8.240 nan 0.000 0.469 80 W N 2.401 123.743 121.300 0.069 0.000 3.059 80 W HA 0.660 5.345 4.660 0.042 0.000 0.329 80 W C -3.363 173.235 176.519 0.130 0.000 1.246 80 W CA -2.172 55.231 57.345 0.097 0.000 1.190 80 W CB -0.687 28.846 29.460 0.123 0.000 1.423 80 W HN 0.513 nan 8.180 nan 0.000 0.571 81 P HA -0.068 nan 4.420 nan 0.000 0.264 81 P C 1.139 178.615 177.300 0.295 0.000 1.183 81 P CA 0.623 63.850 63.100 0.211 0.000 0.763 81 P CB 0.280 32.012 31.700 0.053 0.000 0.807 82 H N 3.559 122.742 119.070 0.188 0.000 2.521 82 H HA -0.129 4.452 4.556 0.043 0.000 0.286 82 H C 0.828 176.219 175.328 0.104 0.000 1.034 82 H CA 1.446 57.587 56.048 0.155 0.000 1.278 82 H CB -0.449 29.384 29.762 0.117 0.000 1.386 82 H HN 0.449 nan 8.280 nan 0.000 0.567 83 D N 1.176 121.239 120.400 -0.561 0.000 2.309 83 D HA -0.145 4.521 4.640 0.044 0.000 0.212 83 D C 1.148 177.358 176.300 -0.150 0.000 0.968 83 D CA 0.349 54.092 54.000 -0.428 0.000 0.882 83 D CB -0.221 40.383 40.800 -0.326 0.000 0.918 83 D HN 0.280 nan 8.370 nan 0.000 0.503 84 R N -0.005 120.445 120.500 -0.083 0.000 2.507 84 R HA 0.181 4.548 4.340 0.044 0.000 0.298 84 R C 1.718 177.962 176.300 -0.094 0.000 0.999 84 R CA -0.361 55.673 56.100 -0.111 0.000 1.082 84 R CB -0.302 29.874 30.300 -0.207 0.000 1.246 84 R HN 0.188 nan 8.270 nan 0.000 0.553 85 L N 0.689 121.869 121.223 -0.072 0.000 2.046 85 L HA -0.006 4.360 4.340 0.044 0.000 0.208 85 L C 2.008 178.564 176.870 -0.522 0.000 1.077 85 L CA 2.066 56.773 54.840 -0.221 0.000 0.747 85 L CB -0.862 41.052 42.059 -0.242 0.000 0.896 85 L HN 0.253 nan 8.230 nan 0.000 0.432 86 G N -1.154 107.295 108.800 -0.586 0.000 2.446 86 G HA2 -0.292 3.695 3.960 0.044 0.000 0.217 86 G HA3 -0.292 3.695 3.960 0.044 0.000 0.217 86 G C 1.436 176.049 174.900 -0.478 0.000 1.168 86 G CA 0.904 45.491 45.100 -0.855 0.000 0.771 86 G HN 0.522 nan 8.290 nan 0.000 0.551 87 E N 0.469 120.498 120.200 -0.285 0.000 2.085 87 E HA -0.074 4.302 4.350 0.044 0.000 0.194 87 E C 2.909 179.385 176.600 -0.208 0.000 0.994 87 E CA 0.966 57.243 56.400 -0.206 0.000 0.801 87 E CB -0.210 29.381 29.700 -0.182 0.000 0.743 87 E HN 0.425 nan 8.360 nan 0.000 0.453 88 A N 0.654 123.340 122.820 -0.223 0.000 1.898 88 A HA -0.126 4.220 4.320 0.044 0.000 0.216 88 A C 2.479 179.953 177.584 -0.183 0.000 1.181 88 A CA 1.115 53.073 52.037 -0.132 0.000 0.620 88 A CB -0.541 18.500 19.000 0.068 0.000 0.819 88 A HN 0.120 nan 8.150 nan 0.000 0.442 89 V N 0.638 120.324 119.914 -0.379 0.000 2.307 89 V HA -0.223 3.923 4.120 0.044 0.000 0.245 89 V C 3.012 178.982 176.094 -0.208 0.000 1.045 89 V CA 2.439 64.484 62.300 -0.425 0.000 1.024 89 V CB -1.394 29.957 31.823 -0.786 0.000 0.651 89 V HN 0.826 nan 8.190 nan 0.000 0.449 90 T N -2.013 112.425 114.554 -0.193 0.000 2.833 90 T HA -0.170 4.207 4.350 0.044 0.000 0.269 90 T C 1.631 176.298 174.700 -0.054 0.000 1.054 90 T CA 0.957 63.010 62.100 -0.079 0.000 1.135 90 T CB -0.230 68.603 68.868 -0.059 0.000 0.869 90 T HN 0.311 nan 8.240 nan 0.000 0.466 91 K N 1.063 121.423 120.400 -0.066 0.000 2.444 91 K HA 0.254 4.600 4.320 0.044 0.000 0.193 91 K C 1.539 178.137 176.600 -0.003 0.000 1.024 91 K CA 0.590 56.859 56.287 -0.029 0.000 1.077 91 K CB -0.072 32.409 32.500 -0.033 0.000 0.833 91 K HN 0.620 nan 8.250 nan 0.000 0.517 92 G N 1.921 110.707 108.800 -0.024 0.000 2.176 92 G HA2 -0.259 3.727 3.960 0.044 0.000 0.252 92 G HA3 -0.259 3.727 3.960 0.044 0.000 0.252 92 G C 0.670 175.557 174.900 -0.022 0.000 1.024 92 G CA 0.188 45.271 45.100 -0.029 0.000 0.755 92 G HN 0.320 nan 8.290 nan 0.000 0.507 93 L N -1.359 119.889 121.223 0.041 0.000 2.179 93 L HA 0.313 4.679 4.340 0.044 0.000 0.208 93 L C 1.447 178.391 176.870 0.123 0.000 1.096 93 L CA 0.919 55.850 54.840 0.152 0.000 0.779 93 L CB -0.063 42.112 42.059 0.193 0.000 0.922 93 L HN 0.310 nan 8.230 nan 0.000 0.443 94 L N -0.721 120.543 121.223 0.069 0.000 2.341 94 L HA 0.367 4.734 4.340 0.044 0.000 0.267 94 L C -0.567 176.398 176.870 0.159 0.000 1.009 94 L CA -0.682 54.226 54.840 0.113 0.000 0.819 94 L CB 1.914 44.031 42.059 0.097 0.000 1.323 94 L HN 0.044 nan 8.230 nan 0.000 0.425 95 Q N 0.784 120.687 119.800 0.172 0.000 2.348 95 Q HA 0.643 5.009 4.340 0.044 0.000 0.271 95 Q C -2.780 173.269 176.000 0.083 0.000 1.067 95 Q CA -2.236 53.651 55.803 0.141 0.000 0.839 95 Q CB 1.780 30.529 28.738 0.018 0.000 1.354 95 Q HN 0.217 nan 8.270 nan 0.000 0.447 96 P HA 0.072 nan 4.420 nan 0.000 0.269 96 P C -0.621 176.555 177.300 -0.206 0.000 1.215 96 P CA -0.163 62.644 63.100 -0.490 0.000 0.780 96 P CB 0.363 31.782 31.700 -0.469 0.000 0.898 97 I N -1.409 119.051 120.570 -0.183 0.000 2.488 97 I HA 0.423 4.620 4.170 0.044 0.000 0.299 97 I C -0.351 175.717 176.117 -0.083 0.000 0.984 97 I CA -0.697 60.554 61.300 -0.083 0.000 1.250 97 I CB 0.934 38.915 38.000 -0.031 0.000 1.389 97 I HN 0.182 nan 8.210 nan 0.000 0.488 98 Q N 5.510 125.280 119.800 -0.050 0.000 2.462 98 Q HA 0.531 4.897 4.340 0.044 0.000 0.247 98 Q C -0.933 175.056 176.000 -0.018 0.000 1.044 98 Q CA -0.683 55.096 55.803 -0.039 0.000 0.803 98 Q CB 2.005 30.721 28.738 -0.036 0.000 1.190 98 Q HN 0.717 nan 8.270 nan 0.000 0.507 99 V N -1.559 118.350 119.914 -0.009 0.000 3.040 99 V HA 0.545 4.692 4.120 0.044 0.000 0.312 99 V C -0.460 175.641 176.094 0.012 0.000 1.115 99 V CA -1.182 61.125 62.300 0.010 0.000 0.998 99 V CB 2.254 34.099 31.823 0.035 0.000 1.042 99 V HN 0.393 nan 8.190 nan 0.000 0.433 100 D N 1.929 122.338 120.400 0.015 0.000 2.360 100 D HA 0.090 4.756 4.640 0.044 0.000 0.242 100 D C 1.144 177.456 176.300 0.021 0.000 1.184 100 D CA 0.140 54.147 54.000 0.011 0.000 0.930 100 D CB 0.679 41.483 40.800 0.007 0.000 1.161 100 D HN 0.810 nan 8.370 nan 0.000 0.447 101 N N 0.337 119.046 118.700 0.015 0.000 2.205 101 N HA -0.199 4.567 4.740 0.044 0.000 0.186 101 N C 1.523 177.045 175.510 0.020 0.000 1.015 101 N CA 1.259 54.321 53.050 0.020 0.000 0.862 101 N CB 0.199 38.694 38.487 0.013 0.000 0.986 101 N HN 0.372 nan 8.380 nan 0.000 0.429 102 S N -0.162 115.543 115.700 0.008 0.000 2.399 102 S HA -0.080 4.417 4.470 0.044 0.000 0.231 102 S C 2.136 176.731 174.600 -0.009 0.000 1.022 102 S CA 1.162 59.358 58.200 -0.006 0.000 0.983 102 S CB -0.614 62.579 63.200 -0.012 0.000 0.803 102 S HN 0.114 nan 8.310 nan 0.000 0.480 103 V N 2.202 122.128 119.914 0.021 0.000 2.323 103 V HA -0.102 4.044 4.120 0.044 0.000 0.244 103 V C 2.707 178.882 176.094 0.135 0.000 1.041 103 V CA 1.873 64.206 62.300 0.055 0.000 1.025 103 V CB -0.715 31.161 31.823 0.088 0.000 0.656 103 V HN 0.470 nan 8.190 nan 0.000 0.451 104 K N 0.445 120.931 120.400 0.144 0.000 2.063 104 K HA -0.180 4.167 4.320 0.044 0.000 0.208 104 K C 1.820 178.524 176.600 0.174 0.000 1.048 104 K CA 1.623 58.032 56.287 0.205 0.000 0.928 104 K CB -0.318 32.250 32.500 0.113 0.000 0.713 104 K HN 0.388 nan 8.250 nan 0.000 0.442 105 N N 1.369 120.102 118.700 0.054 0.000 2.571 105 N HA -0.096 4.670 4.740 0.044 0.000 0.189 105 N C 1.223 176.675 175.510 -0.097 0.000 1.154 105 N CA 0.727 53.776 53.050 -0.001 0.000 0.907 105 N CB 0.101 38.581 38.487 -0.013 0.000 0.977 105 N HN 0.335 nan 8.380 nan 0.000 0.449 106 Q N -0.876 118.785 119.800 -0.232 0.000 2.291 106 Q HA 0.012 4.378 4.340 0.044 0.000 0.205 106 Q C -0.313 175.298 176.000 -0.649 0.000 0.970 106 Q CA 0.815 56.287 55.803 -0.552 0.000 0.876 106 Q CB 0.116 28.288 28.738 -0.942 0.000 0.935 106 Q HN 0.251 nan 8.270 nan 0.000 0.455 107 F N 0.139 120.077 119.950 -0.021 0.000 2.556 107 F HA 0.199 4.753 4.527 0.045 0.000 0.327 107 F C 0.366 176.156 175.800 -0.016 0.000 1.059 107 F CA -1.805 56.182 58.000 -0.021 0.000 0.953 107 F CB 0.729 39.720 39.000 -0.016 0.000 1.227 107 F HN -0.191 nan 8.300 nan 0.000 0.478 108 D N 1.645 122.156 120.400 0.184 0.000 2.533 108 D HA -0.108 4.558 4.640 0.044 0.000 0.236 108 D C 0.431 176.785 176.300 0.091 0.000 1.137 108 D CA 0.353 54.411 54.000 0.097 0.000 0.867 108 D CB 0.841 41.685 40.800 0.073 0.000 1.170 108 D HN 0.526 nan 8.370 nan 0.000 0.474 109 D N 3.101 123.539 120.400 0.063 0.000 2.123 109 D HA -0.143 4.523 4.640 0.044 0.000 0.196 109 D C 2.017 178.345 176.300 0.046 0.000 0.992 109 D CA 0.885 54.918 54.000 0.055 0.000 0.833 109 D CB 0.125 40.950 40.800 0.041 0.000 0.954 109 D HN 0.279 nan 8.370 nan 0.000 0.455 110 V N 0.957 120.895 119.914 0.041 0.000 2.453 110 V HA -0.131 4.015 4.120 0.044 0.000 0.247 110 V C 2.445 178.545 176.094 0.009 0.000 1.048 110 V CA 1.477 63.797 62.300 0.034 0.000 1.049 110 V CB -0.734 31.116 31.823 0.043 0.000 0.672 110 V HN 0.172 nan 8.190 nan 0.000 0.457 111 A N -0.287 122.538 122.820 0.009 0.000 1.933 111 A HA -0.184 4.162 4.320 0.044 0.000 0.218 111 A C 2.203 179.760 177.584 -0.044 0.000 1.175 111 A CA 1.776 53.795 52.037 -0.030 0.000 0.628 111 A CB -0.414 18.583 19.000 -0.006 0.000 0.814 111 A HN 0.392 nan 8.150 nan 0.000 0.444 112 M N -0.194 119.408 119.600 0.003 0.000 2.254 112 M HA -0.056 4.450 4.480 0.044 0.000 0.265 112 M C 1.821 178.133 176.300 0.019 0.000 1.066 112 M CA 1.323 56.630 55.300 0.011 0.000 1.123 112 M CB -1.114 31.520 32.600 0.057 0.000 1.388 112 M HN 0.405 nan 8.290 nan 0.000 0.425 113 K N 0.195 120.607 120.400 0.020 0.000 2.097 113 K HA -0.061 4.285 4.320 0.044 0.000 0.206 113 K C 2.011 178.627 176.600 0.026 0.000 1.049 113 K CA 1.421 57.727 56.287 0.032 0.000 0.933 113 K CB -0.261 32.261 32.500 0.037 0.000 0.717 113 K HN 0.294 nan 8.250 nan 0.000 0.442 114 A N 1.066 123.852 122.820 -0.056 0.000 2.019 114 A HA -0.091 4.255 4.320 0.044 0.000 0.219 114 A C 1.785 179.364 177.584 -0.009 0.000 1.164 114 A CA 1.159 53.085 52.037 -0.184 0.000 0.644 114 A CB -0.331 18.288 19.000 -0.635 0.000 0.805 114 A HN 0.192 nan 8.150 nan 0.000 0.449 115 L N -0.378 120.870 121.223 0.041 0.000 2.667 115 L HA 0.123 4.489 4.340 0.044 0.000 0.232 115 L C -0.076 176.913 176.870 0.199 0.000 1.138 115 L CA -0.171 54.748 54.840 0.131 0.000 0.921 115 L CB 0.018 42.147 42.059 0.115 0.000 1.180 115 L HN 0.095 nan 8.230 nan 0.000 0.487 116 T N -0.448 114.216 114.554 0.183 0.000 2.867 116 T HA 0.436 4.813 4.350 0.044 0.000 0.282 116 T C -1.371 173.513 174.700 0.306 0.000 1.000 116 T CA -0.108 62.124 62.100 0.221 0.000 1.042 116 T CB 1.616 70.554 68.868 0.117 0.000 0.973 116 T HN -0.032 nan 8.240 nan 0.000 0.465 117 Y N 0.303 120.741 120.300 0.230 0.000 2.401 117 Y HA 0.452 5.023 4.550 0.036 0.000 0.330 117 Y C 0.603 176.613 175.900 0.185 0.000 1.071 117 Y CA -0.157 58.033 58.100 0.152 0.000 1.049 117 Y CB 1.448 39.916 38.460 0.013 0.000 1.239 117 Y HN 0.896 nan 8.280 nan 0.000 0.437 118 G N 3.148 111.823 108.800 -0.209 0.000 2.305 118 G HA2 -0.000 3.986 3.960 0.044 0.000 0.287 118 G HA3 -0.000 3.986 3.960 0.044 0.000 0.287 118 G C 0.995 175.913 174.900 0.030 0.000 1.036 118 G CA 0.969 46.021 45.100 -0.079 0.000 0.887 118 G HN 2.143 nan 8.290 nan 0.000 0.505 119 G N -1.798 107.015 108.800 0.022 0.000 2.143 119 G HA2 -0.232 3.754 3.960 0.044 0.000 0.248 119 G HA3 -0.232 3.754 3.960 0.044 0.000 0.248 119 G C 0.168 175.088 174.900 0.033 0.000 0.991 119 G CA 1.195 46.309 45.100 0.024 0.000 0.689 119 G HN 1.135 nan 8.290 nan 0.000 0.522 120 K N -0.979 119.465 120.400 0.074 0.000 2.426 120 K HA 0.677 5.024 4.320 0.044 0.000 0.251 120 K C -0.929 175.625 176.600 -0.076 0.000 0.941 120 K CA -1.162 55.099 56.287 -0.043 0.000 0.808 120 K CB 2.417 34.841 32.500 -0.126 0.000 1.265 120 K HN 0.094 nan 8.250 nan 0.000 0.432 121 L N 2.195 123.298 121.223 -0.199 0.000 2.292 121 L HA 0.288 4.654 4.340 0.044 0.000 0.284 121 L C -0.662 176.016 176.870 -0.320 0.000 1.065 121 L CA 0.346 55.114 54.840 -0.121 0.000 0.806 121 L CB 0.449 42.475 42.059 -0.055 0.000 1.175 121 L HN 0.665 nan 8.230 nan 0.000 0.431 122 Y N 3.542 123.872 120.300 0.050 0.000 2.481 122 Y HA 0.613 5.191 4.550 0.046 0.000 0.247 122 Y C 1.071 177.055 175.900 0.140 0.000 1.151 122 Y CA 0.199 58.328 58.100 0.048 0.000 1.238 122 Y CB 0.891 39.330 38.460 -0.035 0.000 1.179 122 Y HN 0.701 nan 8.280 nan 0.000 0.524 123 G N -0.492 108.442 108.800 0.223 0.000 2.441 123 G HA2 0.481 4.467 3.960 0.044 0.000 0.294 123 G HA3 0.481 4.467 3.960 0.044 0.000 0.294 123 G C -2.191 172.714 174.900 0.008 0.000 1.393 123 G CA -0.947 44.263 45.100 0.182 0.000 0.796 123 G HN -0.089 nan 8.290 nan 0.000 0.494 124 L N 1.421 122.590 121.223 -0.090 0.000 2.346 124 L HA 0.579 4.945 4.340 0.044 0.000 0.274 124 L C -2.177 174.452 176.870 -0.402 0.000 1.007 124 L CA -2.056 52.583 54.840 -0.334 0.000 0.818 124 L CB 2.897 44.791 42.059 -0.275 0.000 1.284 124 L HN 0.336 nan 8.230 nan 0.000 0.424 125 P HA 0.293 nan 4.420 nan 0.000 0.282 125 P C -0.872 176.246 177.300 -0.304 0.000 1.249 125 P CA -0.511 62.346 63.100 -0.406 0.000 0.806 125 P CB 1.955 33.452 31.700 -0.339 0.000 0.984 126 K N 0.816 121.065 120.400 -0.251 0.000 2.367 126 K HA 0.471 4.817 4.320 0.044 0.000 0.198 126 K C 0.535 177.082 176.600 -0.088 0.000 1.132 126 K CA 0.239 56.420 56.287 -0.176 0.000 0.941 126 K CB 0.634 32.935 32.500 -0.331 0.000 1.052 126 K HN 0.538 nan 8.250 nan 0.000 0.507 127 A N 1.124 123.886 122.820 -0.097 0.000 2.549 127 A HA 0.684 5.030 4.320 0.044 0.000 0.297 127 A C -1.832 175.744 177.584 -0.013 0.000 1.061 127 A CA -0.617 51.401 52.037 -0.033 0.000 0.690 127 A CB 1.290 20.269 19.000 -0.034 0.000 1.287 127 A HN 0.173 nan 8.150 nan 0.000 0.402 128 I N 0.832 121.413 120.570 0.019 0.000 2.647 128 I HA 0.648 4.844 4.170 0.044 0.000 0.295 128 I C -0.764 175.386 176.117 0.055 0.000 1.078 128 I CA -0.380 60.944 61.300 0.040 0.000 1.048 128 I CB 1.927 39.949 38.000 0.037 0.000 1.239 128 I HN 0.910 nan 8.210 nan 0.000 0.421 129 E N 5.061 125.319 120.200 0.097 0.000 2.340 129 E HA 0.686 5.062 4.350 0.044 0.000 0.273 129 E C -1.591 175.111 176.600 0.169 0.000 0.891 129 E CA -0.837 55.624 56.400 0.103 0.000 0.757 129 E CB 2.213 32.028 29.700 0.191 0.000 1.231 129 E HN 0.411 nan 8.360 nan 0.000 0.439 130 S N 1.205 116.974 115.700 0.116 0.000 2.550 130 S HA 0.416 4.912 4.470 0.044 0.000 0.270 130 S C -0.589 174.081 174.600 0.117 0.000 1.145 130 S CA -0.450 57.851 58.200 0.168 0.000 0.852 130 S CB 1.447 64.734 63.200 0.146 0.000 1.119 130 S HN 0.921 nan 8.310 nan 0.000 0.465 131 V N 1.713 121.701 119.914 0.124 0.000 3.096 131 V HA 0.915 5.061 4.120 0.044 0.000 0.306 131 V C 0.486 176.642 176.094 0.104 0.000 1.088 131 V CA 0.491 62.852 62.300 0.102 0.000 1.129 131 V CB 0.248 32.140 31.823 0.115 0.000 1.014 131 V HN 1.485 nan 8.190 nan 0.000 0.486 132 A N 2.927 125.791 122.820 0.074 0.000 2.515 132 A HA 0.749 5.095 4.320 0.044 0.000 0.299 132 A C -1.062 176.427 177.584 -0.159 0.000 1.179 132 A CA -0.804 51.169 52.037 -0.107 0.000 0.656 132 A CB 1.114 19.962 19.000 -0.254 0.000 1.306 132 A HN 1.380 nan 8.150 nan 0.000 0.459 133 L N 1.368 122.478 121.223 -0.189 0.000 2.295 133 L HA 0.517 4.883 4.340 0.044 0.000 0.288 133 L C -0.860 175.971 176.870 -0.065 0.000 1.079 133 L CA 0.156 54.922 54.840 -0.123 0.000 0.830 133 L CB -0.422 41.573 42.059 -0.108 0.000 1.200 133 L HN 0.416 nan 8.230 nan 0.000 0.438 134 I N 6.373 126.888 120.570 -0.092 0.000 2.331 134 I HA 0.300 4.497 4.170 0.044 0.000 0.292 134 I C -0.635 175.464 176.117 -0.030 0.000 0.998 134 I CA -0.647 60.579 61.300 -0.123 0.000 1.267 134 I CB 0.561 38.466 38.000 -0.159 0.000 1.386 134 I HN 0.561 nan 8.210 nan 0.000 0.476 135 Y N 4.044 124.339 120.300 -0.008 0.000 2.545 135 Y HA 0.522 5.098 4.550 0.043 0.000 0.348 135 Y C -0.584 175.495 175.900 0.299 0.000 1.002 135 Y CA -1.437 56.754 58.100 0.152 0.000 1.039 135 Y CB 0.919 39.403 38.460 0.040 0.000 1.271 135 Y HN 0.427 nan 8.280 nan 0.000 0.467 136 N N 2.424 121.374 118.700 0.417 0.000 2.406 136 N HA 0.129 4.896 4.740 0.044 0.000 0.251 136 N C 0.094 175.694 175.510 0.151 0.000 1.069 136 N CA -0.117 53.004 53.050 0.118 0.000 0.947 136 N CB 1.116 39.540 38.487 -0.105 0.000 1.111 136 N HN 0.874 nan 8.380 nan 0.000 0.497 137 K N 2.337 122.775 120.400 0.063 0.000 2.360 137 K HA -0.064 4.282 4.320 0.044 0.000 0.201 137 K C 0.923 177.575 176.600 0.086 0.000 1.046 137 K CA 0.981 57.333 56.287 0.109 0.000 0.945 137 K CB 0.330 32.847 32.500 0.028 0.000 0.750 137 K HN 0.510 nan 8.250 nan 0.000 0.464 138 K N 0.189 120.614 120.400 0.043 0.000 2.418 138 K HA 0.042 4.388 4.320 0.044 0.000 0.195 138 K C 1.425 178.052 176.600 0.045 0.000 1.035 138 K CA 0.558 56.862 56.287 0.028 0.000 1.003 138 K CB 0.331 32.827 32.500 -0.006 0.000 0.793 138 K HN 0.116 nan 8.250 nan 0.000 0.494 139 L N -0.788 120.481 121.223 0.077 0.000 2.717 139 L HA 0.322 4.688 4.340 0.044 0.000 0.239 139 L C 0.400 177.352 176.870 0.136 0.000 1.086 139 L CA -0.191 54.709 54.840 0.100 0.000 0.897 139 L CB 0.548 42.669 42.059 0.104 0.000 1.214 139 L HN 0.079 nan 8.230 nan 0.000 0.508 140 M N -0.542 119.145 119.600 0.144 0.000 2.326 140 M HA 0.532 5.038 4.480 0.044 0.000 0.292 140 M C 0.004 176.331 176.300 0.046 0.000 1.081 140 M CA -0.402 54.933 55.300 0.059 0.000 0.919 140 M CB 2.278 34.864 32.600 -0.025 0.000 1.634 140 M HN -0.002 nan 8.290 nan 0.000 0.451 141 G N 1.550 110.325 108.800 -0.041 0.000 2.606 141 G HA2 0.103 4.090 3.960 0.044 0.000 0.213 141 G HA3 0.103 4.090 3.960 0.044 0.000 0.213 141 G C -0.451 174.369 174.900 -0.132 0.000 2.020 141 G CA 0.011 45.094 45.100 -0.028 0.000 0.814 141 G HN 0.570 nan 8.290 nan 0.000 0.685 142 Q N 1.384 121.106 119.800 -0.130 0.000 2.286 142 Q HA 0.372 4.739 4.340 0.044 0.000 0.267 142 Q C 0.346 176.181 176.000 -0.275 0.000 1.028 142 Q CA -0.326 55.377 55.803 -0.166 0.000 0.901 142 Q CB 0.882 29.558 28.738 -0.104 0.000 1.183 142 Q HN 0.471 nan 8.270 nan 0.000 0.392 143 V N 3.192 122.889 119.914 -0.362 0.000 2.843 143 V HA 0.432 4.579 4.120 0.044 0.000 0.305 143 V C -2.070 173.863 176.094 -0.270 0.000 1.065 143 V CA -1.682 60.368 62.300 -0.416 0.000 1.116 143 V CB -0.077 31.479 31.823 -0.445 0.000 0.968 143 V HN 0.801 nan 8.190 nan 0.000 0.487 144 P HA 0.185 nan 4.420 nan 0.000 0.264 144 P C 0.522 177.759 177.300 -0.105 0.000 1.183 144 P CA 0.653 63.652 63.100 -0.168 0.000 0.763 144 P CB 0.831 32.437 31.700 -0.158 0.000 0.807 145 A N 2.728 125.507 122.820 -0.067 0.000 2.067 145 A HA 0.088 4.435 4.320 0.044 0.000 0.217 145 A C 0.950 178.529 177.584 -0.008 0.000 1.156 145 A CA 1.568 53.580 52.037 -0.041 0.000 0.683 145 A CB -0.605 18.376 19.000 -0.031 0.000 0.808 145 A HN 0.607 nan 8.150 nan 0.000 0.455 146 T N -6.601 107.960 114.554 0.012 0.000 2.883 146 T HA 0.434 4.810 4.350 0.044 0.000 0.296 146 T C 0.423 175.189 174.700 0.110 0.000 1.117 146 T CA -0.236 61.903 62.100 0.064 0.000 1.006 146 T CB 0.807 69.712 68.868 0.062 0.000 1.191 146 T HN 0.183 nan 8.240 nan 0.000 0.508 147 Y N 1.209 121.551 120.300 0.069 0.000 2.165 147 Y HA -0.131 4.446 4.550 0.046 0.000 0.286 147 Y C 1.959 177.945 175.900 0.144 0.000 1.155 147 Y CA 2.137 60.319 58.100 0.135 0.000 1.164 147 Y CB -0.474 38.082 38.460 0.161 0.000 0.978 147 Y HN 0.740 nan 8.280 nan 0.000 0.513 148 D N 0.215 120.659 120.400 0.072 0.000 2.116 148 D HA -0.211 4.455 4.640 0.044 0.000 0.193 148 D C 1.897 178.185 176.300 -0.021 0.000 0.998 148 D CA 1.955 55.959 54.000 0.006 0.000 0.836 148 D CB -0.214 40.618 40.800 0.054 0.000 0.951 148 D HN 0.594 nan 8.370 nan 0.000 0.449 149 E N 0.109 120.306 120.200 -0.005 0.000 2.106 149 E HA -0.128 4.248 4.350 0.044 0.000 0.192 149 E C 2.138 178.737 176.600 -0.003 0.000 0.984 149 E CA 0.152 56.552 56.400 -0.001 0.000 0.806 149 E CB -0.034 29.661 29.700 -0.008 0.000 0.750 149 E HN 0.080 nan 8.360 nan 0.000 0.458 150 L N 0.131 121.334 121.223 -0.035 0.000 2.046 150 L HA -0.149 4.217 4.340 0.044 0.000 0.208 150 L C 2.042 178.914 176.870 0.003 0.000 1.077 150 L CA 1.543 56.381 54.840 -0.003 0.000 0.747 150 L CB -0.351 41.722 42.059 0.024 0.000 0.896 150 L HN 0.066 nan 8.230 nan 0.000 0.432 151 F N -0.203 119.537 119.950 -0.351 0.000 2.186 151 F HA -0.200 4.354 4.527 0.044 0.000 0.299 151 F C 2.591 178.226 175.800 -0.276 0.000 1.090 151 F CA 1.711 59.426 58.000 -0.475 0.000 1.307 151 F CB -0.264 38.318 39.000 -0.698 0.000 1.019 151 F HN 0.255 nan 8.300 nan 0.000 0.489 152 Q N -0.346 119.400 119.800 -0.090 0.000 2.096 152 Q HA -0.300 4.066 4.340 0.044 0.000 0.204 152 Q C 2.101 178.037 176.000 -0.106 0.000 0.982 152 Q CA 2.249 57.995 55.803 -0.094 0.000 0.850 152 Q CB -1.185 27.547 28.738 -0.011 0.000 0.901 152 Q HN 0.601 nan 8.270 nan 0.000 0.422 153 Y N -0.004 120.207 120.300 -0.148 0.000 2.165 153 Y HA -0.223 4.353 4.550 0.043 0.000 0.286 153 Y C 2.037 177.859 175.900 -0.129 0.000 1.155 153 Y CA 2.021 60.057 58.100 -0.106 0.000 1.164 153 Y CB -0.588 37.836 38.460 -0.059 0.000 0.978 153 Y HN 0.228 nan 8.280 nan 0.000 0.513 154 A N 0.199 122.962 122.820 -0.096 0.000 1.873 154 A HA -0.175 4.171 4.320 0.044 0.000 0.215 154 A C 2.222 179.602 177.584 -0.341 0.000 1.186 154 A CA 1.829 53.755 52.037 -0.186 0.000 0.616 154 A CB -0.540 18.296 19.000 -0.273 0.000 0.823 154 A HN 0.484 nan 8.150 nan 0.000 0.442 155 K N -0.358 119.736 120.400 -0.509 0.000 2.063 155 K HA -0.105 4.241 4.320 0.044 0.000 0.208 155 K C 2.241 178.690 176.600 -0.251 0.000 1.048 155 K CA 1.226 57.274 56.287 -0.398 0.000 0.928 155 K CB -0.291 31.979 32.500 -0.384 0.000 0.713 155 K HN 0.456 nan 8.250 nan 0.000 0.442 156 A N 1.242 123.914 122.820 -0.246 0.000 1.930 156 A HA -0.102 4.245 4.320 0.044 0.000 0.215 156 A C 1.430 178.870 177.584 -0.240 0.000 1.176 156 A CA 1.466 53.375 52.037 -0.213 0.000 0.632 156 A CB -0.246 18.634 19.000 -0.200 0.000 0.819 156 A HN 0.330 nan 8.150 nan 0.000 0.445 157 N N -0.522 117.991 118.700 -0.313 0.000 2.250 157 N HA 0.055 4.822 4.740 0.044 0.000 0.190 157 N C -0.634 174.747 175.510 -0.215 0.000 1.116 157 N CA -0.244 52.620 53.050 -0.311 0.000 0.881 157 N CB 0.212 38.381 38.487 -0.531 0.000 1.006 157 N HN 0.219 nan 8.380 nan 0.000 0.491 158 N N 1.681 120.279 118.700 -0.170 0.000 2.420 158 N HA 0.104 4.870 4.740 0.044 0.000 0.262 158 N C -0.785 174.566 175.510 -0.265 0.000 1.144 158 N CA 0.435 53.390 53.050 -0.159 0.000 0.952 158 N CB 0.640 39.155 38.487 0.047 0.000 1.081 158 N HN 0.099 nan 8.380 nan 0.000 0.480 159 K N 3.576 123.706 120.400 -0.449 0.000 2.624 159 K HA 0.221 4.567 4.320 0.044 0.000 0.200 159 K C -1.734 174.603 176.600 -0.439 0.000 1.036 159 K CA -1.443 54.640 56.287 -0.339 0.000 1.029 159 K CB 2.103 34.460 32.500 -0.238 0.000 1.317 159 K HN 0.286 nan 8.250 nan 0.000 0.555 160 P HA -0.197 nan 4.420 nan 0.000 0.218 160 P C 0.281 177.540 177.300 -0.068 0.000 1.148 160 P CA 1.173 64.177 63.100 -0.160 0.000 0.822 160 P CB 0.365 32.094 31.700 0.049 0.000 0.784 161 D N 0.131 120.489 120.400 -0.070 0.000 2.219 161 D HA -0.112 4.554 4.640 0.044 0.000 0.205 161 D C 1.357 177.633 176.300 -0.040 0.000 0.970 161 D CA 1.037 55.016 54.000 -0.035 0.000 0.851 161 D CB 0.003 40.784 40.800 -0.033 0.000 0.943 161 D HN 0.423 nan 8.370 nan 0.000 0.488 162 E N 0.079 120.231 120.200 -0.079 0.000 2.538 162 E HA 0.034 4.410 4.350 0.044 0.000 0.207 162 E C -0.130 176.437 176.600 -0.056 0.000 1.002 162 E CA -0.109 56.253 56.400 -0.063 0.000 0.952 162 E CB 0.646 30.300 29.700 -0.076 0.000 1.031 162 E HN -0.013 nan 8.360 nan 0.000 0.476 163 Q N 0.583 120.346 119.800 -0.061 0.000 2.475 163 Q HA -0.193 4.174 4.340 0.044 0.000 0.280 163 Q C -0.288 175.719 176.000 0.012 0.000 1.234 163 Q CA 1.040 56.864 55.803 0.035 0.000 0.873 163 Q CB -1.416 27.378 28.738 0.093 0.000 1.256 163 Q HN 0.132 nan 8.270 nan 0.000 0.475 164 K N 0.280 120.551 120.400 -0.214 0.000 2.270 164 K HA 0.613 4.959 4.320 0.044 0.000 0.255 164 K C -1.163 175.204 176.600 -0.389 0.000 0.936 164 K CA -0.541 55.656 56.287 -0.150 0.000 0.809 164 K CB 1.052 33.481 32.500 -0.119 0.000 1.131 164 K HN 0.016 nan 8.250 nan 0.000 0.427 165 Y N -0.339 119.983 120.300 0.038 0.000 2.524 165 Y HA 0.274 4.851 4.550 0.044 0.000 0.347 165 Y C 1.144 177.090 175.900 0.076 0.000 1.005 165 Y CA -0.625 57.509 58.100 0.056 0.000 1.025 165 Y CB 2.378 40.899 38.460 0.103 0.000 1.275 165 Y HN 0.731 nan 8.280 nan 0.000 0.460 166 G N 0.775 109.690 108.800 0.191 0.000 2.404 166 G HA2 0.173 4.159 3.960 0.044 0.000 0.213 166 G HA3 0.173 4.159 3.960 0.044 0.000 0.213 166 G C -0.337 174.838 174.900 0.459 0.000 1.189 166 G CA 0.523 45.754 45.100 0.217 0.000 0.796 166 G HN 0.313 nan 8.290 nan 0.000 0.532 167 V N 0.549 120.720 119.914 0.428 0.000 2.623 167 V HA 0.616 4.763 4.120 0.044 0.000 0.304 167 V C -1.348 174.980 176.094 0.390 0.000 1.054 167 V CA -0.708 61.853 62.300 0.434 0.000 0.882 167 V CB 1.901 34.060 31.823 0.561 0.000 1.002 167 V HN 0.243 nan 8.190 nan 0.000 0.424 168 L N 6.815 128.173 121.223 0.225 0.000 2.436 168 L HA 0.941 5.307 4.340 0.044 0.000 0.268 168 L C -1.040 175.891 176.870 0.102 0.000 0.974 168 L CA -0.217 54.634 54.840 0.018 0.000 0.826 168 L CB 1.713 43.625 42.059 -0.245 0.000 1.291 168 L HN 0.693 nan 8.230 nan 0.000 0.406 169 F N 0.790 120.591 119.950 -0.248 0.000 2.779 169 F HA 0.530 5.082 4.527 0.042 0.000 0.316 169 F C -0.666 174.984 175.800 -0.251 0.000 1.164 169 F CA -0.925 56.931 58.000 -0.240 0.000 0.924 169 F CB 1.155 40.033 39.000 -0.203 0.000 1.348 169 F HN 0.423 nan 8.300 nan 0.000 0.467 170 E N 1.272 121.242 120.200 -0.383 0.000 2.222 170 E HA 0.253 4.629 4.350 0.044 0.000 0.312 170 E C 0.670 177.031 176.600 -0.399 0.000 1.263 170 E CA 0.125 56.273 56.400 -0.419 0.000 1.356 170 E CB 0.526 29.876 29.700 -0.584 0.000 1.180 170 E HN 0.669 nan 8.360 nan 0.000 0.494 171 A N 2.801 125.150 122.820 -0.784 0.000 2.239 171 A HA -0.119 4.228 4.320 0.044 0.000 0.209 171 A C 1.272 179.007 177.584 0.252 0.000 1.171 171 A CA 0.457 52.121 52.037 -0.621 0.000 0.768 171 A CB -0.170 18.191 19.000 -1.066 0.000 0.790 171 A HN 0.408 nan 8.150 nan 0.000 0.478 172 N N -0.536 118.316 118.700 0.255 0.000 2.238 172 N HA 0.047 4.814 4.740 0.044 0.000 0.222 172 N C -0.513 175.045 175.510 0.081 0.000 1.133 172 N CA -0.260 52.961 53.050 0.285 0.000 0.854 172 N CB -0.216 38.375 38.487 0.173 0.000 1.041 172 N HN 0.204 nan 8.380 nan 0.000 0.510 173 N N 0.400 119.145 118.700 0.074 0.000 2.448 173 N HA 0.143 4.909 4.740 0.044 0.000 0.279 173 N C -0.452 175.190 175.510 0.221 0.000 1.025 173 N CA -0.683 52.456 53.050 0.148 0.000 0.898 173 N CB 0.695 39.393 38.487 0.352 0.000 1.303 173 N HN -0.054 nan 8.380 nan 0.000 0.495 174 F N 4.508 124.414 119.950 -0.073 0.000 2.250 174 F HA -0.158 4.396 4.527 0.046 0.000 0.301 174 F C 1.603 177.709 175.800 0.510 0.000 1.077 174 F CA 1.247 59.321 58.000 0.123 0.000 1.348 174 F CB -0.253 38.813 39.000 0.110 0.000 1.040 174 F HN 0.714 nan 8.300 nan 0.000 0.509 175 Y N -0.421 120.146 120.300 0.445 0.000 2.165 175 Y HA -0.326 4.248 4.550 0.041 0.000 0.286 175 Y C 1.795 177.792 175.900 0.161 0.000 1.155 175 Y CA 2.249 60.532 58.100 0.305 0.000 1.164 175 Y CB -0.808 37.611 38.460 -0.069 0.000 0.978 175 Y HN 0.171 nan 8.280 nan 0.000 0.513 176 Y N -0.997 119.504 120.300 0.334 0.000 2.314 176 Y HA -0.068 4.509 4.550 0.044 0.000 0.294 176 Y C 2.640 178.789 175.900 0.416 0.000 1.119 176 Y CA 1.397 59.714 58.100 0.362 0.000 1.179 176 Y CB -0.560 38.223 38.460 0.539 0.000 1.025 176 Y HN 0.185 nan 8.280 nan 0.000 0.541 177 T N -3.186 111.692 114.554 0.539 0.000 3.129 177 T HA -0.128 4.248 4.350 0.044 0.000 0.251 177 T C 1.564 176.411 174.700 0.246 0.000 1.117 177 T CA 0.134 62.514 62.100 0.467 0.000 1.034 177 T CB -0.797 68.489 68.868 0.697 0.000 0.968 177 T HN 0.363 nan 8.240 nan 0.000 0.526 178 Y N 3.006 123.217 120.300 -0.149 0.000 2.139 178 Y HA -0.257 4.318 4.550 0.041 0.000 0.282 178 Y C 1.717 177.508 175.900 -0.183 0.000 1.179 178 Y CA 1.737 59.549 58.100 -0.480 0.000 1.161 178 Y CB -0.895 36.848 38.460 -1.196 0.000 0.970 178 Y HN 0.447 nan 8.280 nan 0.000 0.511 179 F N -1.007 118.780 119.950 -0.272 0.000 2.202 179 F HA -0.187 4.366 4.527 0.044 0.000 0.301 179 F C 1.685 177.322 175.800 -0.272 0.000 1.082 179 F CA 1.494 59.311 58.000 -0.306 0.000 1.313 179 F CB -1.204 37.690 39.000 -0.177 0.000 1.024 179 F HN 0.032 nan 8.300 nan 0.000 0.495 180 L N -0.954 119.655 121.223 -1.024 0.000 2.093 180 L HA -0.116 4.251 4.340 0.044 0.000 0.208 180 L C 2.367 178.920 176.870 -0.528 0.000 1.085 180 L CA 1.179 55.515 54.840 -0.840 0.000 0.755 180 L CB -0.780 40.819 42.059 -0.767 0.000 0.904 180 L HN 0.138 nan 8.230 nan 0.000 0.435 181 F N -0.128 119.602 119.950 -0.366 0.000 2.128 181 F HA -0.103 4.454 4.527 0.050 0.000 0.295 181 F C 2.648 178.246 175.800 -0.337 0.000 1.100 181 F CA 1.022 58.879 58.000 -0.239 0.000 1.260 181 F CB -0.652 38.331 39.000 -0.029 0.000 1.009 181 F HN -0.032 nan 8.300 nan 0.000 0.476 182 A N 0.239 122.807 122.820 -0.420 0.000 1.940 182 A HA -0.128 4.218 4.320 0.044 0.000 0.219 182 A C 2.370 179.825 177.584 -0.215 0.000 1.176 182 A CA 1.703 53.492 52.037 -0.412 0.000 0.631 182 A CB -1.292 17.309 19.000 -0.666 0.000 0.814 182 A HN 0.319 nan 8.150 nan 0.000 0.446 183 A N -0.394 122.291 122.820 -0.225 0.000 1.978 183 A HA -0.148 4.199 4.320 0.044 0.000 0.220 183 A C 1.884 179.384 177.584 -0.139 0.000 1.170 183 A CA 1.801 53.738 52.037 -0.167 0.000 0.636 183 A CB -0.244 18.627 19.000 -0.216 0.000 0.810 183 A HN 0.354 nan 8.150 nan 0.000 0.448 184 K N -1.529 118.779 120.400 -0.153 0.000 2.426 184 K HA 0.186 4.532 4.320 0.044 0.000 0.193 184 K C 1.140 177.703 176.600 -0.061 0.000 1.028 184 K CA 0.768 56.988 56.287 -0.112 0.000 1.047 184 K CB -0.186 32.231 32.500 -0.138 0.000 0.821 184 K HN 0.874 nan 8.250 nan 0.000 0.513 185 G N 0.907 109.675 108.800 -0.053 0.000 2.144 185 G HA2 -0.243 3.743 3.960 0.044 0.000 0.218 185 G HA3 -0.243 3.743 3.960 0.044 0.000 0.218 185 G C 0.230 175.139 174.900 0.015 0.000 0.988 185 G CA 0.078 45.168 45.100 -0.017 0.000 0.659 185 G HN 0.513 nan 8.290 nan 0.000 0.522 186 A N -0.213 122.626 122.820 0.031 0.000 2.388 186 A HA 0.931 5.277 4.320 0.044 0.000 0.257 186 A C 0.657 178.313 177.584 0.120 0.000 1.095 186 A CA 0.992 53.087 52.037 0.097 0.000 0.791 186 A CB 0.928 20.052 19.000 0.206 0.000 1.029 186 A HN 2.092 nan 8.150 nan 0.000 0.489 187 A N 1.708 124.604 122.820 0.127 0.000 2.384 187 A HA 0.622 4.968 4.320 0.044 0.000 0.312 187 A C 0.800 178.446 177.584 0.104 0.000 1.113 187 A CA -0.322 51.815 52.037 0.167 0.000 0.779 187 A CB 0.806 19.889 19.000 0.138 0.000 1.307 187 A HN 0.967 nan 8.150 nan 0.000 0.436 188 V N -0.106 119.874 119.914 0.108 0.000 2.239 188 V HA 0.037 4.184 4.120 0.044 0.000 0.242 188 V C 0.251 176.063 176.094 -0.470 0.000 1.038 188 V CA 1.473 63.648 62.300 -0.209 0.000 1.002 188 V CB -0.810 30.894 31.823 -0.198 0.000 0.641 188 V HN 0.641 nan 8.190 nan 0.000 0.449 189 F N -0.413 119.572 119.950 0.060 0.000 2.546 189 F HA 0.614 5.133 4.527 -0.013 0.000 0.320 189 F C 0.045 175.873 175.800 0.047 0.000 1.076 189 F CA -1.501 56.519 58.000 0.032 0.000 0.928 189 F CB 1.232 40.240 39.000 0.014 0.000 1.189 189 F HN -0.222 nan 8.300 nan 0.000 0.465 190 K N 2.175 122.708 120.400 0.222 0.000 2.412 190 K HA 0.062 4.408 4.320 0.044 0.000 0.284 190 K C -0.491 176.184 176.600 0.125 0.000 1.046 190 K CA 0.247 56.617 56.287 0.138 0.000 0.999 190 K CB 0.337 32.895 32.500 0.097 0.000 0.941 190 K HN 0.701 nan 8.250 nan 0.000 0.474 191 E N 3.337 123.600 120.200 0.106 0.000 2.197 191 E HA 0.150 4.527 4.350 0.044 0.000 0.281 191 E C -1.247 175.383 176.600 0.050 0.000 0.995 191 E CA -0.691 55.756 56.400 0.079 0.000 0.808 191 E CB 0.924 30.679 29.700 0.092 0.000 1.093 191 E HN 0.471 nan 8.360 nan 0.000 0.394 192 Q N 4.050 123.867 119.800 0.028 0.000 2.337 192 Q HA 0.156 4.522 4.340 0.044 0.000 0.260 192 Q C -1.566 174.437 176.000 0.005 0.000 0.982 192 Q CA -0.318 55.495 55.803 0.017 0.000 0.734 192 Q CB 0.788 29.534 28.738 0.013 0.000 1.272 192 Q HN 0.605 nan 8.270 nan 0.000 0.461 193 D N 3.997 124.403 120.400 0.010 0.000 2.689 193 D HA -0.239 4.427 4.640 0.044 0.000 0.237 193 D C 0.676 176.972 176.300 -0.007 0.000 1.148 193 D CA 1.788 55.790 54.000 0.004 0.000 0.656 193 D CB -1.001 39.799 40.800 0.001 0.000 1.050 193 D HN 1.091 nan 8.370 nan 0.000 0.426 194 G N -0.894 107.904 108.800 -0.003 0.000 2.299 194 G HA2 -0.314 3.672 3.960 0.044 0.000 0.237 194 G HA3 -0.314 3.672 3.960 0.044 0.000 0.237 194 G C 0.486 175.349 174.900 -0.062 0.000 1.027 194 G CA 0.777 45.865 45.100 -0.020 0.000 0.619 194 G HN 1.003 nan 8.290 nan 0.000 0.513 195 T N 0.424 114.938 114.554 -0.066 0.000 2.771 195 T HA 0.718 5.094 4.350 0.044 0.000 0.291 195 T C 0.226 174.884 174.700 -0.069 0.000 0.954 195 T CA -0.727 61.309 62.100 -0.106 0.000 1.045 195 T CB 1.923 70.733 68.868 -0.097 0.000 0.917 195 T HN 0.513 nan 8.240 nan 0.000 0.484 196 L N 2.798 123.960 121.223 -0.102 0.000 2.312 196 L HA 0.431 4.797 4.340 0.044 0.000 0.281 196 L C 0.273 177.075 176.870 -0.112 0.000 1.070 196 L CA -0.915 53.884 54.840 -0.069 0.000 0.805 196 L CB 1.106 43.105 42.059 -0.101 0.000 1.174 196 L HN 0.698 nan 8.230 nan 0.000 0.434 197 D N 4.778 125.160 120.400 -0.030 0.000 2.359 197 D HA 0.187 4.853 4.640 0.044 0.000 0.230 197 D C -1.575 174.711 176.300 -0.023 0.000 1.118 197 D CA -2.122 51.862 54.000 -0.027 0.000 0.844 197 D CB 1.555 42.373 40.800 0.030 0.000 1.059 197 D HN 0.197 nan 8.370 nan 0.000 0.493 198 P HA -0.076 nan 4.420 nan 0.000 0.226 198 P C 0.644 178.012 177.300 0.114 0.000 1.153 198 P CA 0.662 63.653 63.100 -0.182 0.000 0.777 198 P CB 0.522 32.086 31.700 -0.226 0.000 0.794 199 N N -0.070 118.674 118.700 0.074 0.000 2.415 199 N HA -0.044 4.722 4.740 0.044 0.000 0.176 199 N C 0.651 176.219 175.510 0.097 0.000 1.042 199 N CA 0.354 53.451 53.050 0.077 0.000 0.902 199 N CB 0.273 38.782 38.487 0.037 0.000 0.986 199 N HN 0.301 nan 8.380 nan 0.000 0.447 200 E N 1.643 121.919 120.200 0.127 0.000 2.136 200 E HA 0.240 4.616 4.350 0.044 0.000 0.246 200 E C -0.678 176.006 176.600 0.140 0.000 1.017 200 E CA -0.262 56.204 56.400 0.110 0.000 0.883 200 E CB 0.084 29.835 29.700 0.086 0.000 1.199 200 E HN 0.150 nan 8.360 nan 0.000 0.447 201 I N 2.103 122.720 120.570 0.078 0.000 2.441 201 I HA 0.151 4.347 4.170 0.044 0.000 0.287 201 I C 1.361 177.441 176.117 -0.063 0.000 1.049 201 I CA 0.010 61.278 61.300 -0.054 0.000 1.381 201 I CB 1.466 39.399 38.000 -0.111 0.000 1.409 201 I HN 0.550 nan 8.210 nan 0.000 0.523 202 G N 6.152 114.896 108.800 -0.095 0.000 3.337 202 G HA2 0.178 4.164 3.960 0.044 0.000 0.246 202 G HA3 0.178 4.164 3.960 0.044 0.000 0.246 202 G C 0.982 175.855 174.900 -0.046 0.000 1.131 202 G CA -0.185 44.893 45.100 -0.037 0.000 0.773 202 G HN 0.571 nan 8.290 nan 0.000 0.544 203 L N 1.021 122.173 121.223 -0.118 0.000 2.599 203 L HA 0.120 4.486 4.340 0.044 0.000 0.230 203 L C 1.475 178.313 176.870 -0.054 0.000 1.141 203 L CA 0.177 54.936 54.840 -0.134 0.000 0.877 203 L CB 0.041 41.910 42.059 -0.315 0.000 1.009 203 L HN 0.306 nan 8.230 nan 0.000 0.447 204 N N -1.418 117.264 118.700 -0.030 0.000 2.291 204 N HA -0.007 4.759 4.740 0.044 0.000 0.244 204 N C 0.213 175.729 175.510 0.011 0.000 1.216 204 N CA -0.209 52.840 53.050 -0.001 0.000 0.879 204 N CB 0.025 38.506 38.487 -0.011 0.000 1.167 204 N HN 0.073 nan 8.380 nan 0.000 0.515 205 S N 0.151 115.862 115.700 0.019 0.000 2.600 205 S HA 0.340 4.836 4.470 0.044 0.000 0.265 205 S C -1.488 173.126 174.600 0.023 0.000 1.325 205 S CA -0.690 57.523 58.200 0.021 0.000 1.002 205 S CB 1.279 64.495 63.200 0.026 0.000 0.921 205 S HN -0.131 nan 8.310 nan 0.000 0.554 206 P HA -0.082 nan 4.420 nan 0.000 0.216 206 P C 1.054 178.354 177.300 -0.000 0.000 1.150 206 P CA 1.267 64.369 63.100 0.004 0.000 0.837 206 P CB -0.036 31.663 31.700 -0.001 0.000 0.786 207 E N -0.229 119.975 120.200 0.007 0.000 2.085 207 E HA -0.162 4.214 4.350 0.044 0.000 0.194 207 E C 2.159 178.771 176.600 0.020 0.000 0.994 207 E CA 1.659 58.060 56.400 0.002 0.000 0.801 207 E CB -1.141 28.568 29.700 0.015 0.000 0.743 207 E HN 0.161 nan 8.360 nan 0.000 0.453 208 A N 0.440 123.313 122.820 0.088 0.000 1.933 208 A HA -0.143 4.203 4.320 0.044 0.000 0.218 208 A C 2.467 180.118 177.584 0.112 0.000 1.175 208 A CA 1.305 53.475 52.037 0.221 0.000 0.628 208 A CB -0.666 18.464 19.000 0.217 0.000 0.814 208 A HN 0.151 nan 8.150 nan 0.000 0.444 209 V N 0.219 120.156 119.914 0.039 0.000 2.343 209 V HA -0.276 3.870 4.120 0.044 0.000 0.247 209 V C 2.710 178.756 176.094 -0.080 0.000 1.051 209 V CA 2.040 64.337 62.300 -0.005 0.000 1.036 209 V CB -0.770 31.051 31.823 -0.003 0.000 0.654 209 V HN 0.554 nan 8.190 nan 0.000 0.451 210 Q N 0.318 120.060 119.800 -0.097 0.000 2.124 210 Q HA -0.134 4.232 4.340 0.044 0.000 0.202 210 Q C 2.415 178.255 176.000 -0.265 0.000 0.977 210 Q CA 1.877 57.593 55.803 -0.144 0.000 0.850 210 Q CB -0.935 27.734 28.738 -0.116 0.000 0.901 210 Q HN 0.684 nan 8.270 nan 0.000 0.429 211 G N 0.765 109.319 108.800 -0.409 0.000 2.421 211 G HA2 -0.270 3.717 3.960 0.044 0.000 0.216 211 G HA3 -0.270 3.717 3.960 0.044 0.000 0.216 211 G C 1.460 175.794 174.900 -0.943 0.000 1.171 211 G CA 1.049 45.623 45.100 -0.876 0.000 0.775 211 G HN 0.288 nan 8.290 nan 0.000 0.543 212 M N 1.207 120.407 119.600 -0.666 0.000 2.296 212 M HA 0.091 4.598 4.480 0.044 0.000 0.265 212 M C 1.902 178.122 176.300 -0.133 0.000 1.064 212 M CA 0.911 56.047 55.300 -0.273 0.000 1.109 212 M CB -0.470 32.119 32.600 -0.018 0.000 1.396 212 M HN 0.086 nan 8.290 nan 0.000 0.430 213 N N 0.402 119.017 118.700 -0.141 0.000 2.166 213 N HA -0.144 4.622 4.740 0.044 0.000 0.186 213 N C 1.531 177.000 175.510 -0.067 0.000 1.019 213 N CA 1.321 54.324 53.050 -0.077 0.000 0.856 213 N CB -0.303 38.132 38.487 -0.086 0.000 0.993 213 N HN 0.475 nan 8.380 nan 0.000 0.426 214 E N 0.457 120.580 120.200 -0.128 0.000 2.072 214 E HA -0.054 4.322 4.350 0.044 0.000 0.191 214 E C 2.124 178.830 176.600 0.177 0.000 0.985 214 E CA 0.487 56.845 56.400 -0.071 0.000 0.801 214 E CB -0.324 29.278 29.700 -0.163 0.000 0.750 214 E HN 0.104 nan 8.360 nan 0.000 0.452 215 V N 1.767 121.780 119.914 0.165 0.000 2.282 215 V HA -0.316 3.830 4.120 0.044 0.000 0.249 215 V C 2.699 179.088 176.094 0.492 0.000 1.057 215 V CA 2.233 64.762 62.300 0.381 0.000 1.032 215 V CB -0.631 31.344 31.823 0.254 0.000 0.645 215 V HN 0.307 nan 8.190 nan 0.000 0.447 216 Q N -0.110 119.874 119.800 0.306 0.000 2.112 216 Q HA -0.290 4.077 4.340 0.044 0.000 0.206 216 Q C 2.304 178.510 176.000 0.343 0.000 0.987 216 Q CA 2.007 57.999 55.803 0.316 0.000 0.858 216 Q CB -0.107 28.723 28.738 0.153 0.000 0.905 216 Q HN 0.611 nan 8.270 nan 0.000 0.420 217 K N -0.699 119.835 120.400 0.223 0.000 2.152 217 K HA -0.182 4.164 4.320 0.044 0.000 0.206 217 K C 1.537 178.336 176.600 0.332 0.000 1.048 217 K CA 1.463 57.855 56.287 0.175 0.000 0.933 217 K CB -0.178 32.235 32.500 -0.144 0.000 0.721 217 K HN 0.372 nan 8.250 nan 0.000 0.447 218 W N -0.393 121.100 121.300 0.322 0.000 2.421 218 W HA -0.093 4.593 4.660 0.044 0.000 0.270 218 W C 1.414 177.811 176.519 -0.204 0.000 1.233 218 W CA 0.693 58.112 57.345 0.122 0.000 1.226 218 W CB -0.058 29.352 29.460 -0.084 0.000 1.121 218 W HN 0.010 nan 8.180 nan 0.000 0.579 219 F N -1.474 118.686 119.950 0.349 0.000 2.500 219 F HA -0.013 4.539 4.527 0.043 0.000 0.285 219 F C 2.561 178.459 175.800 0.164 0.000 1.088 219 F CA 1.479 59.614 58.000 0.226 0.000 1.432 219 F CB -1.071 38.038 39.000 0.181 0.000 1.131 219 F HN -0.249 nan 8.300 nan 0.000 0.582 220 T N -2.697 112.047 114.554 0.317 0.000 3.014 220 T HA 0.041 4.417 4.350 0.044 0.000 0.263 220 T C 1.437 176.220 174.700 0.140 0.000 1.078 220 T CA 1.154 63.374 62.100 0.200 0.000 1.135 220 T CB -0.089 68.879 68.868 0.166 0.000 0.895 220 T HN 0.276 nan 8.240 nan 0.000 0.480 221 E N 0.735 121.022 120.200 0.144 0.000 2.332 221 E HA 0.423 4.799 4.350 0.044 0.000 0.202 221 E C 1.995 178.550 176.600 -0.075 0.000 0.877 221 E CA 0.409 56.850 56.400 0.069 0.000 0.979 221 E CB 0.246 30.047 29.700 0.169 0.000 0.969 221 E HN 0.493 nan 8.360 nan 0.000 0.495 222 A N 1.064 123.813 122.820 -0.120 0.000 2.275 222 A HA 0.115 4.461 4.320 0.044 0.000 0.212 222 A C 0.519 178.107 177.584 0.007 0.000 1.201 222 A CA -0.102 51.791 52.037 -0.241 0.000 0.843 222 A CB -0.282 18.419 19.000 -0.498 0.000 0.873 222 A HN 0.147 nan 8.150 nan 0.000 0.492 223 R N -1.151 119.389 120.500 0.067 0.000 3.641 223 R HA -0.154 4.212 4.340 0.044 0.000 0.286 223 R C -0.674 175.752 176.300 0.210 0.000 1.153 223 R CA 0.535 56.712 56.100 0.127 0.000 0.775 223 R CB -2.294 28.049 30.300 0.072 0.000 1.215 223 R HN 0.511 nan 8.270 nan 0.000 0.474 224 L N 1.273 122.583 121.223 0.145 0.000 2.461 224 L HA 0.175 4.541 4.340 0.044 0.000 0.272 224 L C -1.509 175.507 176.870 0.243 0.000 1.197 224 L CA -1.744 53.149 54.840 0.088 0.000 0.836 224 L CB 0.117 41.986 42.059 -0.317 0.000 1.105 224 L HN -0.221 nan 8.230 nan 0.000 0.477 225 P HA 0.004 nan 4.420 nan 0.000 0.263 225 P C -0.244 177.261 177.300 0.343 0.000 1.195 225 P CA 0.143 63.388 63.100 0.243 0.000 0.762 225 P CB 0.414 32.209 31.700 0.158 0.000 0.799 226 Q N 0.886 120.857 119.800 0.284 0.000 2.515 226 Q HA 0.021 4.387 4.340 0.044 0.000 0.212 226 Q C 0.213 176.235 176.000 0.038 0.000 0.970 226 Q CA 0.873 56.773 55.803 0.163 0.000 0.941 226 Q CB 0.043 28.823 28.738 0.070 0.000 0.998 226 Q HN 0.378 nan 8.270 nan 0.000 0.518 227 S N 0.625 116.377 115.700 0.087 0.000 2.835 227 S HA 0.174 4.670 4.470 0.044 0.000 0.248 227 S C -0.295 174.339 174.600 0.057 0.000 1.070 227 S CA -0.566 57.661 58.200 0.045 0.000 1.090 227 S CB 0.097 63.317 63.200 0.034 0.000 0.978 227 S HN 0.236 nan 8.310 nan 0.000 0.510 228 L N -0.279 120.997 121.223 0.088 0.000 2.473 228 L HA 0.582 4.948 4.340 0.044 0.000 0.268 228 L C 0.143 177.024 176.870 0.019 0.000 1.215 228 L CA 0.386 55.256 54.840 0.050 0.000 0.823 228 L CB 0.410 42.488 42.059 0.032 0.000 1.099 228 L HN -0.171 nan 8.230 nan 0.000 0.483 229 K N 0.965 121.366 120.400 0.002 0.000 2.372 229 K HA 0.616 4.962 4.320 0.044 0.000 0.251 229 K C 0.907 177.495 176.600 -0.019 0.000 1.055 229 K CA -0.343 55.939 56.287 -0.008 0.000 0.879 229 K CB 1.898 34.400 32.500 0.003 0.000 1.384 229 K HN 0.690 nan 8.250 nan 0.000 0.465 230 A N 0.461 123.273 122.820 -0.014 0.000 1.917 230 A HA -0.236 4.110 4.320 0.044 0.000 0.219 230 A C 1.643 179.255 177.584 0.047 0.000 1.182 230 A CA 2.719 54.761 52.037 0.008 0.000 0.633 230 A CB -0.582 18.437 19.000 0.031 0.000 0.819 230 A HN 0.847 nan 8.150 nan 0.000 0.448 231 D N -1.455 118.971 120.400 0.043 0.000 2.178 231 D HA -0.080 4.586 4.640 0.044 0.000 0.202 231 D C 1.940 178.280 176.300 0.068 0.000 0.974 231 D CA 1.641 55.679 54.000 0.064 0.000 0.841 231 D CB -0.005 40.824 40.800 0.048 0.000 0.953 231 D HN 0.424 nan 8.370 nan 0.000 0.478 232 T N -0.774 113.806 114.554 0.042 0.000 2.708 232 T HA -0.144 4.232 4.350 0.044 0.000 0.266 232 T C 2.085 176.804 174.700 0.032 0.000 1.037 232 T CA 1.265 63.386 62.100 0.034 0.000 1.146 232 T CB -0.464 68.408 68.868 0.007 0.000 0.865 232 T HN -0.009 nan 8.240 nan 0.000 0.435 233 V N 2.623 122.547 119.914 0.018 0.000 2.261 233 V HA -0.173 3.973 4.120 0.044 0.000 0.246 233 V C 2.481 178.664 176.094 0.148 0.000 1.047 233 V CA 1.586 63.905 62.300 0.032 0.000 1.015 233 V CB -0.655 31.170 31.823 0.003 0.000 0.642 233 V HN 0.435 nan 8.190 nan 0.000 0.446 234 N N 0.990 119.815 118.700 0.208 0.000 2.106 234 N HA -0.103 4.663 4.740 0.044 0.000 0.188 234 N C 1.945 177.636 175.510 0.301 0.000 1.029 234 N CA 1.687 54.957 53.050 0.367 0.000 0.848 234 N CB -0.870 37.811 38.487 0.325 0.000 1.007 234 N HN 0.504 nan 8.380 nan 0.000 0.423 235 G N 1.704 110.618 108.800 0.189 0.000 2.446 235 G HA2 -0.182 3.804 3.960 0.044 0.000 0.217 235 G HA3 -0.182 3.804 3.960 0.044 0.000 0.217 235 G C 1.678 176.656 174.900 0.130 0.000 1.168 235 G CA 0.476 45.663 45.100 0.144 0.000 0.771 235 G HN 0.227 nan 8.290 nan 0.000 0.551 236 L N -1.022 120.280 121.223 0.132 0.000 2.093 236 L HA 0.077 4.444 4.340 0.044 0.000 0.208 236 L C 2.549 179.495 176.870 0.127 0.000 1.085 236 L CA 0.605 55.524 54.840 0.131 0.000 0.755 236 L CB -0.345 41.804 42.059 0.149 0.000 0.904 236 L HN 0.220 nan 8.230 nan 0.000 0.435 237 F N 1.131 121.067 119.950 -0.024 0.000 2.146 237 F HA -0.192 4.362 4.527 0.045 0.000 0.298 237 F C 2.411 178.127 175.800 -0.140 0.000 1.096 237 F CA 1.551 59.467 58.000 -0.140 0.000 1.275 237 F CB -0.100 38.679 39.000 -0.369 0.000 1.008 237 F HN -0.141 nan 8.300 nan 0.000 0.480 238 K N -0.193 120.206 120.400 -0.001 0.000 2.283 238 K HA -0.123 4.223 4.320 0.044 0.000 0.202 238 K C 2.155 178.718 176.600 -0.063 0.000 1.048 238 K CA 1.255 57.533 56.287 -0.015 0.000 0.948 238 K CB -0.357 32.234 32.500 0.151 0.000 0.742 238 K HN 0.375 nan 8.250 nan 0.000 0.458 239 S N -0.257 115.418 115.700 -0.042 0.000 2.515 239 S HA -0.009 4.487 4.470 0.044 0.000 0.231 239 S C 1.465 176.018 174.600 -0.078 0.000 0.987 239 S CA 0.733 58.915 58.200 -0.031 0.000 0.936 239 S CB -0.128 63.081 63.200 0.014 0.000 0.766 239 S HN 0.434 nan 8.310 nan 0.000 0.528 240 G N 1.175 109.872 108.800 -0.173 0.000 2.143 240 G HA2 -0.253 3.733 3.960 0.044 0.000 0.249 240 G HA3 -0.253 3.733 3.960 0.044 0.000 0.249 240 G C 0.410 175.237 174.900 -0.121 0.000 0.981 240 G CA 0.463 45.445 45.100 -0.197 0.000 0.665 240 G HN 0.584 nan 8.290 nan 0.000 0.528 241 K N -0.501 119.859 120.400 -0.067 0.000 2.455 241 K HA 0.454 4.801 4.320 0.044 0.000 0.206 241 K C -0.025 176.624 176.600 0.080 0.000 1.027 241 K CA -0.008 56.283 56.287 0.006 0.000 1.113 241 K CB 1.576 34.092 32.500 0.026 0.000 0.850 241 K HN 0.215 nan 8.250 nan 0.000 0.503 242 V N 0.940 120.898 119.914 0.072 0.000 2.483 242 V HA 0.237 4.383 4.120 0.044 0.000 0.297 242 V C 0.750 176.996 176.094 0.253 0.000 1.027 242 V CA -0.490 61.950 62.300 0.232 0.000 0.855 242 V CB 1.410 33.443 31.823 0.349 0.000 0.995 242 V HN 0.215 nan 8.190 nan 0.000 0.424 243 A N 4.063 127.060 122.820 0.295 0.000 1.873 243 A HA 0.535 4.881 4.320 0.044 0.000 0.215 243 A C 1.104 178.930 177.584 0.404 0.000 1.186 243 A CA 1.485 53.715 52.037 0.321 0.000 0.616 243 A CB 0.019 19.254 19.000 0.393 0.000 0.823 243 A HN 1.345 nan 8.150 nan 0.000 0.442 244 A N -1.231 121.812 122.820 0.371 0.000 2.520 244 A HA 0.599 4.945 4.320 0.044 0.000 0.298 244 A C -0.535 177.128 177.584 0.132 0.000 1.051 244 A CA 0.072 52.258 52.037 0.249 0.000 0.690 244 A CB 1.163 20.249 19.000 0.143 0.000 1.281 244 A HN 1.407 nan 8.150 nan 0.000 0.402 245 V N -0.649 119.219 119.914 -0.077 0.000 3.074 245 V HA 0.813 4.960 4.120 0.044 0.000 0.314 245 V C -0.607 175.437 176.094 -0.084 0.000 1.117 245 V CA -0.940 61.307 62.300 -0.088 0.000 1.014 245 V CB 1.773 33.459 31.823 -0.230 0.000 1.057 245 V HN 0.720 nan 8.190 nan 0.000 0.438 246 I N 3.458 124.001 120.570 -0.044 0.000 2.328 246 I HA 0.591 4.787 4.170 0.044 0.000 0.287 246 I C -0.201 176.021 176.117 0.175 0.000 1.012 246 I CA 0.136 61.394 61.300 -0.071 0.000 1.195 246 I CB 0.897 38.661 38.000 -0.394 0.000 1.350 246 I HN 0.809 nan 8.210 nan 0.000 0.464 247 N N 3.503 122.303 118.700 0.167 0.000 3.020 247 N HA 0.559 5.325 4.740 0.044 0.000 0.248 247 N C -0.771 174.719 175.510 -0.033 0.000 1.480 247 N CA -0.374 52.830 53.050 0.256 0.000 0.874 247 N CB 2.157 40.756 38.487 0.187 0.000 1.433 247 N HN 0.534 nan 8.380 nan 0.000 0.530 248 G N -0.314 108.047 108.800 -0.733 0.000 2.552 248 G HA2 0.419 4.405 3.960 0.044 0.000 0.318 248 G HA3 0.419 4.405 3.960 0.044 0.000 0.318 248 G C -1.785 172.164 174.900 -1.584 0.000 1.240 248 G CA -1.036 43.113 45.100 -1.585 0.000 1.002 248 G HN 0.448 nan 8.290 nan 0.000 0.493 249 P HA -0.103 nan 4.420 nan 0.000 0.222 249 P C 1.265 178.228 177.300 -0.561 0.000 1.147 249 P CA 1.202 63.592 63.100 -1.184 0.000 0.790 249 P CB -0.060 31.016 31.700 -1.041 0.000 0.780 250 W N 0.458 121.614 121.300 -0.240 0.000 2.468 250 W HA 0.168 4.855 4.660 0.044 0.000 0.262 250 W C 1.730 178.134 176.519 -0.192 0.000 1.241 250 W CA 0.937 58.178 57.345 -0.173 0.000 1.232 250 W CB -1.757 27.620 29.460 -0.138 0.000 1.124 250 W HN -0.067 nan 8.180 nan 0.000 0.597 251 A N 0.526 123.136 122.820 -0.351 0.000 2.267 251 A HA 0.149 4.495 4.320 0.044 0.000 0.213 251 A C 1.831 179.002 177.584 -0.689 0.000 1.192 251 A CA 0.362 52.096 52.037 -0.505 0.000 0.851 251 A CB -0.403 18.180 19.000 -0.694 0.000 0.881 251 A HN 0.208 nan 8.150 nan 0.000 0.494 252 I N 0.712 121.075 120.570 -0.344 0.000 2.142 252 I HA -0.228 3.968 4.170 0.044 0.000 0.240 252 I C 2.147 178.246 176.117 -0.030 0.000 1.078 252 I CA 1.595 62.833 61.300 -0.104 0.000 1.343 252 I CB -1.145 36.867 38.000 0.021 0.000 1.046 252 I HN 0.346 nan 8.210 nan 0.000 0.405 253 K N 0.212 120.585 120.400 -0.045 0.000 2.103 253 K HA -0.239 4.107 4.320 0.044 0.000 0.207 253 K C 1.818 178.429 176.600 0.018 0.000 1.048 253 K CA 1.760 58.046 56.287 -0.002 0.000 0.930 253 K CB -0.219 32.275 32.500 -0.010 0.000 0.716 253 K HN 0.242 nan 8.250 nan 0.000 0.444 254 D N 0.010 120.396 120.400 -0.024 0.000 2.117 254 D HA -0.164 4.502 4.640 0.044 0.000 0.198 254 D C 1.697 178.100 176.300 0.171 0.000 0.982 254 D CA 1.214 55.232 54.000 0.030 0.000 0.828 254 D CB 0.030 40.818 40.800 -0.020 0.000 0.967 254 D HN 0.119 nan 8.370 nan 0.000 0.464 255 Y N 0.998 121.376 120.300 0.129 0.000 2.181 255 Y HA -0.062 4.514 4.550 0.043 0.000 0.288 255 Y C 2.543 178.509 175.900 0.111 0.000 1.146 255 Y CA 0.884 59.092 58.100 0.180 0.000 1.164 255 Y CB -0.924 37.714 38.460 0.297 0.000 0.982 255 Y HN 0.182 nan 8.280 nan 0.000 0.515 256 Q N -0.697 119.249 119.800 0.244 0.000 2.123 256 Q HA -0.080 4.286 4.340 0.044 0.000 0.199 256 Q C 2.522 178.579 176.000 0.095 0.000 0.966 256 Q CA 1.130 57.016 55.803 0.138 0.000 0.845 256 Q CB -0.309 28.489 28.738 0.100 0.000 0.907 256 Q HN 0.447 nan 8.270 nan 0.000 0.439 257 A N 1.093 123.968 122.820 0.092 0.000 1.972 257 A HA -0.092 4.255 4.320 0.044 0.000 0.219 257 A C 2.188 179.813 177.584 0.067 0.000 1.169 257 A CA 1.500 53.577 52.037 0.067 0.000 0.635 257 A CB -0.524 18.511 19.000 0.058 0.000 0.810 257 A HN 0.376 nan 8.150 nan 0.000 0.446 258 A N -2.015 120.861 122.820 0.094 0.000 2.167 258 A HA 0.389 4.735 4.320 0.044 0.000 0.214 258 A C 1.813 179.418 177.584 0.036 0.000 1.151 258 A CA 1.346 53.428 52.037 0.073 0.000 0.735 258 A CB -0.730 18.333 19.000 0.106 0.000 0.802 258 A HN 1.866 nan 8.150 nan 0.000 0.467 259 G N -1.305 107.518 108.800 0.037 0.000 2.144 259 G HA2 -0.148 3.838 3.960 0.044 0.000 0.218 259 G HA3 -0.148 3.838 3.960 0.044 0.000 0.218 259 G C -0.077 174.816 174.900 -0.012 0.000 0.988 259 G CA -0.024 45.083 45.100 0.011 0.000 0.659 259 G HN 0.280 nan 8.290 nan 0.000 0.522 260 I N 1.266 121.829 120.570 -0.013 0.000 2.441 260 I HA 0.214 4.410 4.170 0.044 0.000 0.287 260 I C 0.491 176.603 176.117 -0.009 0.000 1.049 260 I CA -1.095 60.164 61.300 -0.068 0.000 1.381 260 I CB 0.905 38.805 38.000 -0.167 0.000 1.409 260 I HN 0.120 nan 8.210 nan 0.000 0.523 261 N N 6.488 125.168 118.700 -0.032 0.000 2.415 261 N HA 0.161 4.927 4.740 0.044 0.000 0.250 261 N C -0.864 174.626 175.510 -0.034 0.000 1.127 261 N CA -0.103 52.936 53.050 -0.018 0.000 0.945 261 N CB 0.506 38.981 38.487 -0.020 0.000 1.196 261 N HN 0.292 nan 8.380 nan 0.000 0.499 262 V N 2.138 122.043 119.914 -0.014 0.000 2.465 262 V HA 0.638 4.785 4.120 0.044 0.000 0.279 262 V C 1.104 177.060 176.094 -0.231 0.000 1.045 262 V CA -0.698 61.580 62.300 -0.038 0.000 0.938 262 V CB 1.158 33.044 31.823 0.106 0.000 0.986 262 V HN 0.663 nan 8.190 nan 0.000 0.467 263 G N 3.124 111.565 108.800 -0.599 0.000 2.432 263 G HA2 0.678 4.664 3.960 0.044 0.000 0.331 263 G HA3 0.678 4.664 3.960 0.044 0.000 0.331 263 G C -1.328 173.106 174.900 -0.778 0.000 1.170 263 G CA -0.550 43.984 45.100 -0.943 0.000 0.943 263 G HN 0.583 nan 8.290 nan 0.000 0.483 264 V N 0.245 119.927 119.914 -0.386 0.000 2.623 264 V HA 0.788 4.934 4.120 0.044 0.000 0.304 264 V C 0.074 176.098 176.094 -0.116 0.000 1.054 264 V CA -0.640 61.476 62.300 -0.307 0.000 0.882 264 V CB 1.130 32.566 31.823 -0.645 0.000 1.002 264 V HN 1.246 nan 8.190 nan 0.000 0.424 265 A N 6.174 128.965 122.820 -0.048 0.000 2.469 265 A HA 1.057 5.403 4.320 0.044 0.000 0.299 265 A C -3.076 174.426 177.584 -0.136 0.000 1.098 265 A CA -2.018 49.986 52.037 -0.055 0.000 0.737 265 A CB 2.092 21.090 19.000 -0.005 0.000 1.312 265 A HN 0.590 nan 8.150 nan 0.000 0.414 266 P HA 0.257 nan 4.420 nan 0.000 0.270 266 P C -0.491 176.726 177.300 -0.137 0.000 1.223 266 P CA -0.107 62.922 63.100 -0.117 0.000 0.785 266 P CB 0.274 31.926 31.700 -0.079 0.000 0.923 267 L N 2.956 124.072 121.223 -0.180 0.000 2.485 267 L HA 0.108 4.475 4.340 0.044 0.000 0.275 267 L C -1.776 175.020 176.870 -0.123 0.000 1.207 267 L CA -1.521 53.184 54.840 -0.225 0.000 0.855 267 L CB -0.661 41.137 42.059 -0.436 0.000 1.114 267 L HN 0.259 nan 8.230 nan 0.000 0.485 268 P HA 0.016 nan 4.420 nan 0.000 0.267 268 P C -0.773 176.556 177.300 0.048 0.000 1.200 268 P CA -0.132 62.968 63.100 0.001 0.000 0.772 268 P CB 0.377 32.103 31.700 0.044 0.000 0.855 269 K N 2.003 122.428 120.400 0.041 0.000 2.489 269 K HA 0.179 4.525 4.320 0.044 0.000 0.278 269 K C 0.192 176.855 176.600 0.105 0.000 1.000 269 K CA 0.320 56.638 56.287 0.051 0.000 1.012 269 K CB 0.123 32.641 32.500 0.030 0.000 0.903 269 K HN 0.461 nan 8.250 nan 0.000 0.485 270 I N 2.296 122.916 120.570 0.083 0.000 2.498 270 I HA 0.084 4.280 4.170 0.044 0.000 0.290 270 I C -0.685 175.440 176.117 0.014 0.000 1.032 270 I CA -0.304 61.041 61.300 0.074 0.000 1.073 270 I CB 1.305 39.311 38.000 0.011 0.000 1.251 270 I HN 0.708 nan 8.210 nan 0.000 0.426 271 D N 5.784 126.191 120.400 0.013 0.000 2.737 271 D HA -0.209 4.457 4.640 0.044 0.000 0.233 271 D C 0.963 177.263 176.300 0.001 0.000 1.155 271 D CA 1.492 55.488 54.000 -0.007 0.000 0.667 271 D CB -1.043 39.730 40.800 -0.045 0.000 1.060 271 D HN 1.218 nan 8.370 nan 0.000 0.427 272 G N -0.817 107.992 108.800 0.016 0.000 2.179 272 G HA2 -0.354 3.632 3.960 0.044 0.000 0.260 272 G HA3 -0.354 3.632 3.960 0.044 0.000 0.260 272 G C 0.372 175.278 174.900 0.009 0.000 0.977 272 G CA 0.987 46.095 45.100 0.013 0.000 0.641 272 G HN 0.514 nan 8.290 nan 0.000 0.533 273 K N 0.068 120.473 120.400 0.008 0.000 2.395 273 K HA 0.423 4.769 4.320 0.044 0.000 0.245 273 K C -0.849 175.756 176.600 0.008 0.000 1.017 273 K CA -1.100 55.191 56.287 0.005 0.000 0.852 273 K CB 1.190 33.689 32.500 -0.001 0.000 1.311 273 K HN 0.038 nan 8.250 nan 0.000 0.452 274 D N 1.402 121.804 120.400 0.005 0.000 2.488 274 D HA 0.032 4.698 4.640 0.044 0.000 0.238 274 D C -0.170 176.133 176.300 0.004 0.000 1.138 274 D CA 0.379 54.380 54.000 0.002 0.000 0.873 274 D CB 0.790 41.590 40.800 0.001 0.000 1.183 274 D HN 0.534 nan 8.370 nan 0.000 0.458 275 A N 3.092 125.911 122.820 -0.003 0.000 2.477 275 A HA 0.087 4.434 4.320 0.044 0.000 0.246 275 A C 0.193 177.781 177.584 0.006 0.000 1.078 275 A CA -0.092 51.951 52.037 0.009 0.000 0.770 275 A CB 0.272 19.231 19.000 -0.068 0.000 1.011 275 A HN 0.508 nan 8.150 nan 0.000 0.494 276 Q N 1.486 121.302 119.800 0.027 0.000 2.368 276 Q HA 0.411 4.778 4.340 0.044 0.000 0.263 276 Q C -0.130 175.914 176.000 0.074 0.000 1.009 276 Q CA -0.434 55.391 55.803 0.037 0.000 0.818 276 Q CB 1.537 30.285 28.738 0.016 0.000 1.239 276 Q HN 0.862 nan 8.270 nan 0.000 0.464 277 T N -1.532 113.073 114.554 0.085 0.000 2.944 277 T HA 0.540 4.916 4.350 0.044 0.000 0.284 277 T C -0.032 174.727 174.700 0.099 0.000 1.010 277 T CA -0.678 61.471 62.100 0.081 0.000 1.025 277 T CB 0.693 69.569 68.868 0.014 0.000 1.079 277 T HN 0.159 nan 8.240 nan 0.000 0.516 278 F N 1.278 121.224 119.950 -0.007 0.000 2.518 278 F HA 0.415 4.966 4.527 0.040 0.000 0.359 278 F C 0.767 176.586 175.800 0.032 0.000 1.118 278 F CA -1.519 56.420 58.000 -0.103 0.000 1.287 278 F CB 0.106 38.950 39.000 -0.260 0.000 1.132 278 F HN 0.569 nan 8.300 nan 0.000 0.587 279 I N 0.065 120.834 120.570 0.331 0.000 2.603 279 I HA 0.880 5.076 4.170 0.044 0.000 0.300 279 I C -0.010 176.299 176.117 0.321 0.000 1.017 279 I CA -0.757 60.700 61.300 0.262 0.000 1.098 279 I CB 1.932 40.029 38.000 0.162 0.000 1.279 279 I HN 0.555 nan 8.210 nan 0.000 0.437 280 G N 4.723 113.702 108.800 0.299 0.000 2.470 280 G HA2 0.620 4.606 3.960 0.044 0.000 0.320 280 G HA3 0.620 4.606 3.960 0.044 0.000 0.320 280 G C -1.107 173.932 174.900 0.231 0.000 1.245 280 G CA -0.615 44.687 45.100 0.336 0.000 0.935 280 G HN 0.514 nan 8.290 nan 0.000 0.476 281 V N 2.525 122.613 119.914 0.289 0.000 2.448 281 V HA 0.415 4.562 4.120 0.044 0.000 0.295 281 V C -0.120 176.048 176.094 0.122 0.000 1.025 281 V CA -0.920 61.433 62.300 0.088 0.000 0.859 281 V CB 1.798 33.565 31.823 -0.093 0.000 0.988 281 V HN 0.657 nan 8.190 nan 0.000 0.431 282 K N 3.416 123.812 120.400 -0.007 0.000 2.263 282 K HA 0.665 5.011 4.320 0.044 0.000 0.272 282 K C 0.212 176.637 176.600 -0.292 0.000 1.033 282 K CA -0.203 56.016 56.287 -0.113 0.000 0.884 282 K CB 1.953 34.362 32.500 -0.151 0.000 1.107 282 K HN 0.892 nan 8.250 nan 0.000 0.460 283 G N 2.005 110.541 108.800 -0.441 0.000 2.685 283 G HA2 0.455 4.441 3.960 0.044 0.000 0.298 283 G HA3 0.455 4.441 3.960 0.044 0.000 0.298 283 G C -1.576 172.622 174.900 -1.170 0.000 1.277 283 G CA -0.856 43.850 45.100 -0.657 0.000 0.986 283 G HN 0.504 nan 8.290 nan 0.000 0.487 284 W N 0.007 120.877 121.300 -0.718 0.000 2.351 284 W HA 0.580 5.266 4.660 0.044 0.000 0.311 284 W C -0.862 175.244 176.519 -0.689 0.000 1.168 284 W CA -0.497 56.441 57.345 -0.678 0.000 1.200 284 W CB 1.189 30.446 29.460 -0.338 0.000 1.221 284 W HN 0.325 nan 8.180 nan 0.000 0.519 285 Y N 2.386 122.687 120.300 0.001 0.000 2.549 285 Y HA 0.571 5.150 4.550 0.048 0.000 0.339 285 Y C -0.476 175.400 175.900 -0.040 0.000 1.053 285 Y CA -1.957 56.090 58.100 -0.087 0.000 1.105 285 Y CB 0.661 38.942 38.460 -0.298 0.000 1.258 285 Y HN 0.107 nan 8.280 nan 0.000 0.478 286 L N 1.634 122.954 121.223 0.162 0.000 2.280 286 L HA 0.508 4.874 4.340 0.044 0.000 0.287 286 L C 0.188 177.109 176.870 0.085 0.000 1.023 286 L CA -0.300 54.586 54.840 0.077 0.000 0.819 286 L CB 1.047 43.138 42.059 0.053 0.000 1.212 286 L HN 0.655 nan 8.230 nan 0.000 0.420 287 S N 3.746 119.478 115.700 0.053 0.000 2.552 287 S HA 0.265 4.762 4.470 0.044 0.000 0.289 287 S C 1.529 176.151 174.600 0.037 0.000 1.304 287 S CA 0.180 58.430 58.200 0.083 0.000 1.063 287 S CB 0.834 64.073 63.200 0.067 0.000 0.848 287 S HN 0.924 nan 8.310 nan 0.000 0.499 288 A N 4.599 127.401 122.820 -0.030 0.000 2.125 288 A HA 0.026 4.372 4.320 0.044 0.000 0.219 288 A C 1.118 178.495 177.584 -0.346 0.000 1.156 288 A CA 1.087 52.990 52.037 -0.224 0.000 0.671 288 A CB -0.598 18.182 19.000 -0.366 0.000 0.794 288 A HN 0.956 nan 8.150 nan 0.000 0.459 289 Y N -0.365 119.935 120.300 0.000 0.000 2.457 289 Y HA 0.236 4.812 4.550 0.043 0.000 0.263 289 Y C 1.442 177.319 175.900 -0.038 0.000 1.164 289 Y CA 0.143 58.233 58.100 -0.017 0.000 1.274 289 Y CB -0.056 38.398 38.460 -0.010 0.000 1.097 289 Y HN 0.200 nan 8.280 nan 0.000 0.523 290 S N 1.196 116.932 115.700 0.060 0.000 2.533 290 S HA 0.027 4.524 4.470 0.044 0.000 0.282 290 S C 1.211 175.778 174.600 -0.055 0.000 1.304 290 S CA -0.426 57.787 58.200 0.023 0.000 1.063 290 S CB 0.490 63.708 63.200 0.029 0.000 0.881 290 S HN 0.235 nan 8.310 nan 0.000 0.493 291 K N 3.713 124.012 120.400 -0.168 0.000 2.444 291 K HA 0.045 4.392 4.320 0.044 0.000 0.193 291 K C -0.605 175.606 176.600 -0.648 0.000 1.024 291 K CA 0.617 56.633 56.287 -0.451 0.000 1.077 291 K CB 0.071 32.173 32.500 -0.663 0.000 0.833 291 K HN 0.747 nan 8.250 nan 0.000 0.517 292 Y N 0.592 120.909 120.300 0.030 0.000 2.470 292 Y HA 0.201 4.777 4.550 0.044 0.000 0.352 292 Y C -1.760 174.184 175.900 0.072 0.000 0.967 292 Y CA -2.268 55.873 58.100 0.069 0.000 1.121 292 Y CB 0.848 39.343 38.460 0.059 0.000 1.149 292 Y HN -0.056 nan 8.280 nan 0.000 0.641 293 P HA -0.190 nan 4.420 nan 0.000 0.215 293 P C 0.956 178.303 177.300 0.078 0.000 1.153 293 P CA 1.668 64.811 63.100 0.072 0.000 0.853 293 P CB 0.591 32.305 31.700 0.024 0.000 0.788 294 K N -1.021 119.437 120.400 0.096 0.000 2.025 294 K HA -0.131 4.215 4.320 0.044 0.000 0.207 294 K C 2.495 179.102 176.600 0.012 0.000 1.049 294 K CA 1.375 57.678 56.287 0.026 0.000 0.933 294 K CB -0.650 31.838 32.500 -0.020 0.000 0.714 294 K HN 0.142 nan 8.250 nan 0.000 0.438 295 Y N 0.838 121.187 120.300 0.082 0.000 2.200 295 Y HA -0.192 4.384 4.550 0.043 0.000 0.290 295 Y C 2.462 178.368 175.900 0.011 0.000 1.137 295 Y CA 1.230 59.375 58.100 0.076 0.000 1.163 295 Y CB -0.271 38.230 38.460 0.070 0.000 0.988 295 Y HN 0.101 nan 8.280 nan 0.000 0.518 296 A N -0.754 122.153 122.820 0.146 0.000 1.972 296 A HA -0.176 4.170 4.320 0.044 0.000 0.219 296 A C 2.214 179.753 177.584 -0.076 0.000 1.169 296 A CA 2.165 54.193 52.037 -0.016 0.000 0.635 296 A CB -1.085 17.917 19.000 0.003 0.000 0.810 296 A HN 0.401 nan 8.150 nan 0.000 0.446 297 T N -0.116 114.426 114.554 -0.020 0.000 2.904 297 T HA -0.086 4.290 4.350 0.044 0.000 0.267 297 T C 1.689 176.377 174.700 -0.020 0.000 1.059 297 T CA 1.481 63.565 62.100 -0.027 0.000 1.137 297 T CB -0.174 68.689 68.868 -0.009 0.000 0.879 297 T HN 0.662 nan 8.240 nan 0.000 0.467 298 E N 0.673 120.875 120.200 0.002 0.000 2.077 298 E HA -0.084 4.292 4.350 0.044 0.000 0.193 298 E C 2.103 178.730 176.600 0.044 0.000 0.989 298 E CA 0.731 57.175 56.400 0.072 0.000 0.800 298 E CB -0.227 29.547 29.700 0.122 0.000 0.746 298 E HN 0.231 nan 8.360 nan 0.000 0.452 299 L N 0.913 121.987 121.223 -0.250 0.000 2.046 299 L HA -0.165 4.201 4.340 0.044 0.000 0.208 299 L C 2.258 178.921 176.870 -0.346 0.000 1.077 299 L CA 1.701 56.110 54.840 -0.718 0.000 0.747 299 L CB -0.386 41.068 42.059 -1.008 0.000 0.896 299 L HN 0.168 nan 8.230 nan 0.000 0.432 300 M N -1.146 118.294 119.600 -0.267 0.000 2.108 300 M HA -0.300 4.206 4.480 0.044 0.000 0.261 300 M C 2.246 178.518 176.300 -0.047 0.000 1.066 300 M CA 2.003 57.173 55.300 -0.217 0.000 1.107 300 M CB -0.109 32.416 32.600 -0.124 0.000 1.356 300 M HN 0.440 nan 8.290 nan 0.000 0.406 301 Q N -0.901 118.916 119.800 0.028 0.000 2.079 301 Q HA -0.194 4.172 4.340 0.044 0.000 0.200 301 Q C 1.853 177.921 176.000 0.113 0.000 0.974 301 Q CA 1.849 57.713 55.803 0.102 0.000 0.840 301 Q CB -0.298 28.506 28.738 0.110 0.000 0.898 301 Q HN 0.570 nan 8.270 nan 0.000 0.430 302 F N 0.931 120.886 119.950 0.007 0.000 2.171 302 F HA -0.157 4.396 4.527 0.043 0.000 0.300 302 F C 1.586 177.377 175.800 -0.015 0.000 1.090 302 F CA 1.133 59.168 58.000 0.059 0.000 1.293 302 F CB 0.130 39.267 39.000 0.228 0.000 1.013 302 F HN -0.024 nan 8.300 nan 0.000 0.486 303 L N -0.468 120.804 121.223 0.083 0.000 2.478 303 L HA -0.041 4.325 4.340 0.044 0.000 0.223 303 L C 1.495 178.368 176.870 0.005 0.000 1.140 303 L CA 1.303 56.158 54.840 0.025 0.000 0.842 303 L CB -0.695 41.320 42.059 -0.074 0.000 0.953 303 L HN 0.272 nan 8.230 nan 0.000 0.452 304 T N -4.715 109.854 114.554 0.024 0.000 3.200 304 T HA 0.160 4.536 4.350 0.044 0.000 0.284 304 T C 0.689 175.443 174.700 0.091 0.000 1.009 304 T CA -0.153 62.021 62.100 0.124 0.000 0.907 304 T CB -0.015 68.998 68.868 0.241 0.000 1.120 304 T HN 0.177 nan 8.240 nan 0.000 0.534 305 S N 0.901 116.517 115.700 -0.140 0.000 2.596 305 S HA 0.296 4.793 4.470 0.044 0.000 0.260 305 S C 1.377 175.839 174.600 -0.231 0.000 1.336 305 S CA -0.667 57.407 58.200 -0.209 0.000 0.993 305 S CB 1.527 64.523 63.200 -0.340 0.000 0.923 305 S HN 0.375 nan 8.310 nan 0.000 0.567 306 K N 0.592 120.863 120.400 -0.215 0.000 2.044 306 K HA -0.232 4.115 4.320 0.044 0.000 0.210 306 K C 2.191 178.674 176.600 -0.194 0.000 1.049 306 K CA 1.973 58.153 56.287 -0.179 0.000 0.927 306 K CB -0.381 32.029 32.500 -0.151 0.000 0.713 306 K HN 0.845 nan 8.250 nan 0.000 0.443 307 E N -0.357 119.692 120.200 -0.252 0.000 2.051 307 E HA -0.202 4.174 4.350 0.044 0.000 0.192 307 E C 1.808 178.094 176.600 -0.523 0.000 0.991 307 E CA 1.114 57.353 56.400 -0.267 0.000 0.799 307 E CB -0.135 29.431 29.700 -0.223 0.000 0.748 307 E HN 0.446 nan 8.360 nan 0.000 0.449 308 A N 0.873 123.125 122.820 -0.947 0.000 1.898 308 A HA -0.121 4.226 4.320 0.044 0.000 0.216 308 A C 2.170 179.391 177.584 -0.606 0.000 1.181 308 A CA 1.029 52.185 52.037 -1.468 0.000 0.620 308 A CB -0.508 17.686 19.000 -1.342 0.000 0.819 308 A HN 0.297 nan 8.150 nan 0.000 0.442 309 L N -1.088 119.955 121.223 -0.300 0.000 2.240 309 L HA -0.058 4.308 4.340 0.044 0.000 0.211 309 L C 3.011 179.896 176.870 0.024 0.000 1.106 309 L CA 0.665 55.459 54.840 -0.076 0.000 0.793 309 L CB -0.501 41.553 42.059 -0.007 0.000 0.927 309 L HN 0.438 nan 8.230 nan 0.000 0.446 310 A N -0.271 122.547 122.820 -0.004 0.000 1.877 310 A HA -0.250 4.096 4.320 0.044 0.000 0.216 310 A C 2.566 180.257 177.584 0.178 0.000 1.186 310 A CA 2.117 54.212 52.037 0.097 0.000 0.620 310 A CB -0.738 18.294 19.000 0.053 0.000 0.822 310 A HN 0.367 nan 8.150 nan 0.000 0.443 311 S N -0.622 115.175 115.700 0.163 0.000 2.359 311 S HA -0.244 4.252 4.470 0.044 0.000 0.224 311 S C 2.234 176.979 174.600 0.242 0.000 1.035 311 S CA 1.705 60.074 58.200 0.282 0.000 1.018 311 S CB -0.418 63.149 63.200 0.612 0.000 0.876 311 S HN 0.593 nan 8.310 nan 0.000 0.448 312 R N -0.840 119.779 120.500 0.199 0.000 2.091 312 R HA -0.116 4.250 4.340 0.044 0.000 0.238 312 R C 2.197 178.585 176.300 0.147 0.000 1.136 312 R CA 1.864 58.066 56.100 0.170 0.000 0.959 312 R CB -0.614 29.761 30.300 0.125 0.000 0.856 312 R HN 0.575 nan 8.270 nan 0.000 0.437 313 F N 1.632 121.610 119.950 0.047 0.000 2.102 313 F HA -0.163 4.390 4.527 0.043 0.000 0.298 313 F C 1.737 177.565 175.800 0.046 0.000 1.105 313 F CA 1.691 59.713 58.000 0.036 0.000 1.239 313 F CB -0.110 38.906 39.000 0.027 0.000 0.991 313 F HN -0.107 nan 8.300 nan 0.000 0.474 314 K N 0.017 120.319 120.400 -0.162 0.000 2.147 314 K HA -0.153 4.193 4.320 0.044 0.000 0.205 314 K C 2.065 178.549 176.600 -0.194 0.000 1.049 314 K CA 1.701 57.836 56.287 -0.252 0.000 0.936 314 K CB -0.231 32.269 32.500 0.001 0.000 0.722 314 K HN 0.441 nan 8.250 nan 0.000 0.446 315 E N -0.284 119.871 120.200 -0.076 0.000 2.051 315 E HA -0.101 4.275 4.350 0.044 0.000 0.189 315 E C 2.050 178.609 176.600 -0.068 0.000 0.979 315 E CA 1.679 58.057 56.400 -0.037 0.000 0.803 315 E CB 0.182 29.908 29.700 0.043 0.000 0.761 315 E HN 0.415 nan 8.360 nan 0.000 0.451 316 T N -3.573 110.938 114.554 -0.072 0.000 3.037 316 T HA 0.224 4.600 4.350 0.044 0.000 0.252 316 T C 1.602 176.243 174.700 -0.098 0.000 1.073 316 T CA 0.725 62.793 62.100 -0.053 0.000 1.091 316 T CB 0.714 69.583 68.868 0.000 0.000 0.935 316 T HN 0.274 nan 8.240 nan 0.000 0.488 317 G N 1.484 110.148 108.800 -0.227 0.000 2.184 317 G HA2 -0.237 3.749 3.960 0.044 0.000 0.264 317 G HA3 -0.237 3.749 3.960 0.044 0.000 0.264 317 G C -0.211 174.706 174.900 0.029 0.000 0.975 317 G CA 0.183 45.131 45.100 -0.252 0.000 0.642 317 G HN 0.673 nan 8.290 nan 0.000 0.536 318 E N 0.153 120.409 120.200 0.094 0.000 2.259 318 E HA 0.442 4.819 4.350 0.044 0.000 0.281 318 E C 0.606 177.384 176.600 0.296 0.000 1.037 318 E CA -0.645 55.841 56.400 0.144 0.000 0.854 318 E CB 1.123 30.860 29.700 0.063 0.000 1.051 318 E HN 0.412 nan 8.360 nan 0.000 0.409 319 I N 6.055 126.749 120.570 0.207 0.000 2.587 319 I HA 0.026 4.222 4.170 0.044 0.000 0.284 319 I C -1.913 174.238 176.117 0.056 0.000 1.134 319 I CA -1.564 59.801 61.300 0.108 0.000 1.410 319 I CB 0.033 38.056 38.000 0.040 0.000 1.392 319 I HN 0.193 nan 8.210 nan 0.000 0.545 320 P HA 0.217 nan 4.420 nan 0.000 0.287 320 P C -2.469 174.848 177.300 0.029 0.000 1.281 320 P CA -2.118 61.004 63.100 0.035 0.000 0.781 320 P CB 0.657 32.386 31.700 0.047 0.000 0.903 321 P HA 0.115 nan 4.420 nan 0.000 0.218 321 P C -0.112 177.300 177.300 0.186 0.000 1.793 321 P CA 0.224 63.374 63.100 0.083 0.000 0.941 321 P CB 0.171 31.907 31.700 0.061 0.000 1.919 322 Q N 1.730 121.600 119.800 0.118 0.000 2.322 322 Q HA 0.192 4.559 4.340 0.044 0.000 0.265 322 Q C 0.949 176.921 176.000 -0.046 0.000 0.985 322 Q CA -0.450 55.382 55.803 0.048 0.000 0.849 322 Q CB 1.668 30.404 28.738 -0.003 0.000 1.274 322 Q HN 0.146 nan 8.270 nan 0.000 0.449 323 K N 2.319 122.669 120.400 -0.082 0.000 2.020 323 K HA -0.217 4.130 4.320 0.044 0.000 0.212 323 K C 1.380 177.936 176.600 -0.075 0.000 1.050 323 K CA 1.788 58.035 56.287 -0.067 0.000 0.929 323 K CB 0.283 32.738 32.500 -0.075 0.000 0.714 323 K HN 0.618 nan 8.250 nan 0.000 0.443 324 E N 0.692 120.834 120.200 -0.098 0.000 2.077 324 E HA -0.153 4.224 4.350 0.044 0.000 0.193 324 E C 2.138 178.689 176.600 -0.080 0.000 0.989 324 E CA 0.873 57.223 56.400 -0.084 0.000 0.800 324 E CB -0.068 29.577 29.700 -0.092 0.000 0.746 324 E HN 0.260 nan 8.360 nan 0.000 0.452 325 L N 0.648 121.816 121.223 -0.092 0.000 2.141 325 L HA -0.161 4.205 4.340 0.044 0.000 0.209 325 L C 2.392 179.184 176.870 -0.130 0.000 1.094 325 L CA 0.663 55.439 54.840 -0.106 0.000 0.763 325 L CB -0.286 41.708 42.059 -0.108 0.000 0.908 325 L HN 0.162 nan 8.230 nan 0.000 0.437 326 L N -0.430 120.731 121.223 -0.103 0.000 2.275 326 L HA -0.174 4.192 4.340 0.044 0.000 0.215 326 L C 1.429 178.253 176.870 -0.078 0.000 1.119 326 L CA 1.226 56.009 54.840 -0.095 0.000 0.790 326 L CB -0.438 41.587 42.059 -0.057 0.000 0.919 326 L HN 0.362 nan 8.230 nan 0.000 0.443 327 N N -1.379 117.281 118.700 -0.067 0.000 2.280 327 N HA -0.026 4.740 4.740 0.044 0.000 0.192 327 N C 0.254 175.734 175.510 -0.050 0.000 1.109 327 N CA -0.103 52.916 53.050 -0.051 0.000 0.855 327 N CB 0.352 38.813 38.487 -0.042 0.000 0.974 327 N HN 0.193 nan 8.380 nan 0.000 0.482 328 D N 0.525 120.886 120.400 -0.065 0.000 2.302 328 D HA 0.073 4.740 4.640 0.044 0.000 0.248 328 D C -1.690 174.582 176.300 -0.046 0.000 1.094 328 D CA -2.063 51.905 54.000 -0.052 0.000 0.897 328 D CB 1.641 42.406 40.800 -0.060 0.000 1.200 328 D HN -0.060 nan 8.370 nan 0.000 0.429 329 P HA -0.172 nan 4.420 nan 0.000 0.220 329 P C 1.570 178.880 177.300 0.017 0.000 1.144 329 P CA 1.390 64.490 63.100 0.000 0.000 0.800 329 P CB -0.163 31.545 31.700 0.013 0.000 0.772 330 M N -3.442 116.171 119.600 0.021 0.000 2.279 330 M HA -0.112 4.395 4.480 0.044 0.000 0.264 330 M C 1.267 177.572 176.300 0.009 0.000 1.062 330 M CA 2.057 57.413 55.300 0.093 0.000 1.099 330 M CB -0.671 32.020 32.600 0.151 0.000 1.394 330 M HN -0.175 nan 8.290 nan 0.000 0.426 331 I N 0.752 121.228 120.570 -0.156 0.000 2.685 331 I HA 0.013 4.209 4.170 0.044 0.000 0.251 331 I C 2.185 178.268 176.117 -0.056 0.000 1.102 331 I CA 0.990 62.164 61.300 -0.211 0.000 1.442 331 I CB -1.060 36.764 38.000 -0.294 0.000 1.194 331 I HN 0.347 nan 8.210 nan 0.000 0.448 332 K N 1.043 121.417 120.400 -0.045 0.000 2.211 332 K HA -0.082 4.265 4.320 0.044 0.000 0.203 332 K C 0.931 177.533 176.600 0.004 0.000 1.050 332 K CA 1.025 57.300 56.287 -0.019 0.000 0.945 332 K CB -0.003 32.484 32.500 -0.022 0.000 0.732 332 K HN 0.255 nan 8.250 nan 0.000 0.451 333 N N 0.722 119.433 118.700 0.018 0.000 2.235 333 N HA -0.031 4.735 4.740 0.044 0.000 0.209 333 N C -0.464 175.076 175.510 0.049 0.000 1.122 333 N CA 0.096 53.163 53.050 0.029 0.000 0.845 333 N CB 0.192 38.695 38.487 0.028 0.000 1.004 333 N HN 0.078 nan 8.380 nan 0.000 0.499 334 N N 2.120 120.861 118.700 0.070 0.000 2.426 334 N HA 0.169 4.935 4.740 0.044 0.000 0.257 334 N C -1.718 173.834 175.510 0.070 0.000 1.002 334 N CA -1.712 51.398 53.050 0.099 0.000 0.942 334 N CB 1.794 40.396 38.487 0.191 0.000 1.112 334 N HN -0.025 nan 8.380 nan 0.000 0.499 335 P HA -0.064 nan 4.420 nan 0.000 0.225 335 P C 0.575 177.868 177.300 -0.012 0.000 1.148 335 P CA 0.817 63.922 63.100 0.007 0.000 0.779 335 P CB 0.499 32.198 31.700 -0.003 0.000 0.780 336 V N -1.739 118.203 119.914 0.046 0.000 3.319 336 V HA 0.113 4.259 4.120 0.044 0.000 0.317 336 V C 1.792 178.017 176.094 0.219 0.000 1.411 336 V CA 0.219 62.567 62.300 0.080 0.000 1.112 336 V CB 0.647 32.535 31.823 0.108 0.000 1.031 336 V HN -0.098 nan 8.190 nan 0.000 0.448 337 V N -0.482 119.546 119.914 0.190 0.000 3.103 337 V HA 0.088 4.234 4.120 0.044 0.000 0.229 337 V C 2.133 178.324 176.094 0.163 0.000 1.304 337 V CA 1.105 63.575 62.300 0.284 0.000 1.298 337 V CB 0.242 32.253 31.823 0.313 0.000 1.093 337 V HN 0.508 nan 8.190 nan 0.000 0.489 338 N N 1.953 120.692 118.700 0.065 0.000 2.061 338 N HA -0.166 4.600 4.740 0.044 0.000 0.193 338 N C 1.805 177.305 175.510 -0.017 0.000 1.030 338 N CA 2.282 55.340 53.050 0.014 0.000 0.856 338 N CB -0.529 37.959 38.487 0.001 0.000 1.023 338 N HN 0.416 nan 8.380 nan 0.000 0.424 339 G N -1.283 107.461 108.800 -0.092 0.000 2.418 339 G HA2 -0.201 3.785 3.960 0.044 0.000 0.217 339 G HA3 -0.201 3.785 3.960 0.044 0.000 0.217 339 G C 1.223 176.025 174.900 -0.163 0.000 1.158 339 G CA 0.632 45.629 45.100 -0.173 0.000 0.771 339 G HN 0.301 nan 8.290 nan 0.000 0.545 340 F N 1.749 121.683 119.950 -0.028 0.000 2.134 340 F HA 0.078 4.631 4.527 0.043 0.000 0.299 340 F C 3.008 178.794 175.800 -0.024 0.000 1.097 340 F CA 0.747 58.724 58.000 -0.037 0.000 1.264 340 F CB -0.650 38.325 39.000 -0.040 0.000 1.001 340 F HN 0.245 nan 8.300 nan 0.000 0.479 341 A N -0.086 122.832 122.820 0.163 0.000 1.898 341 A HA -0.176 4.171 4.320 0.044 0.000 0.216 341 A C 2.270 179.880 177.584 0.042 0.000 1.181 341 A CA 1.495 53.577 52.037 0.076 0.000 0.620 341 A CB -0.595 18.420 19.000 0.025 0.000 0.819 341 A HN 0.296 nan 8.150 nan 0.000 0.442 342 K N -0.989 119.423 120.400 0.020 0.000 2.032 342 K HA -0.229 4.117 4.320 0.044 0.000 0.209 342 K C 2.394 178.998 176.600 0.006 0.000 1.048 342 K CA 1.764 58.052 56.287 0.001 0.000 0.927 342 K CB -0.143 32.345 32.500 -0.019 0.000 0.712 342 K HN 0.473 nan 8.250 nan 0.000 0.441 343 Q N 0.816 120.621 119.800 0.008 0.000 2.079 343 Q HA -0.062 4.305 4.340 0.044 0.000 0.200 343 Q C 1.800 177.825 176.000 0.041 0.000 0.974 343 Q CA 1.819 57.626 55.803 0.008 0.000 0.840 343 Q CB -0.276 28.458 28.738 -0.006 0.000 0.898 343 Q HN 0.303 nan 8.270 nan 0.000 0.430 344 A N -0.093 122.769 122.820 0.070 0.000 1.972 344 A HA -0.158 4.188 4.320 0.044 0.000 0.219 344 A C 2.164 179.784 177.584 0.059 0.000 1.169 344 A CA 1.842 53.925 52.037 0.078 0.000 0.635 344 A CB -0.902 18.150 19.000 0.086 0.000 0.810 344 A HN 0.557 nan 8.150 nan 0.000 0.446 345 S N -0.934 114.792 115.700 0.042 0.000 2.555 345 S HA 0.005 4.501 4.470 0.044 0.000 0.230 345 S C 1.201 175.821 174.600 0.034 0.000 0.978 345 S CA 1.189 59.409 58.200 0.033 0.000 0.934 345 S CB -0.161 63.050 63.200 0.020 0.000 0.766 345 S HN 0.590 nan 8.310 nan 0.000 0.533 346 K N 0.686 121.107 120.400 0.036 0.000 2.413 346 K HA 0.334 4.680 4.320 0.044 0.000 0.204 346 K C 0.853 177.485 176.600 0.053 0.000 1.041 346 K CA -0.000 56.307 56.287 0.034 0.000 1.082 346 K CB 0.998 33.508 32.500 0.017 0.000 0.871 346 K HN 0.396 nan 8.250 nan 0.000 0.535 347 G N 0.688 109.531 108.800 0.071 0.000 2.531 347 G HA2 0.506 4.492 3.960 0.044 0.000 0.313 347 G HA3 0.506 4.492 3.960 0.044 0.000 0.313 347 G C -0.601 174.376 174.900 0.128 0.000 1.238 347 G CA -0.530 44.634 45.100 0.106 0.000 0.994 347 G HN 0.010 nan 8.290 nan 0.000 0.493 348 V N -2.861 117.161 119.914 0.180 0.000 2.823 348 V HA 0.701 4.847 4.120 0.044 0.000 0.312 348 V C -2.820 173.424 176.094 0.249 0.000 1.072 348 V CA -2.799 59.619 62.300 0.196 0.000 0.937 348 V CB 2.038 33.995 31.823 0.224 0.000 1.013 348 V HN 0.515 nan 8.190 nan 0.000 0.430 349 P HA 0.244 nan 4.420 nan 0.000 0.268 349 P C -0.010 177.486 177.300 0.325 0.000 1.204 349 P CA -0.041 63.193 63.100 0.223 0.000 0.768 349 P CB 0.328 32.087 31.700 0.098 0.000 0.842 350 M N 5.095 124.878 119.600 0.305 0.000 2.260 350 M HA 0.040 4.546 4.480 0.044 0.000 0.348 350 M C -1.891 174.463 176.300 0.090 0.000 1.342 350 M CA -0.961 54.278 55.300 -0.101 0.000 1.040 350 M CB -0.352 32.093 32.600 -0.258 0.000 1.810 350 M HN 0.188 nan 8.290 nan 0.000 0.453 351 P HA -0.048 nan 4.420 nan 0.000 0.264 351 P C -0.170 177.181 177.300 0.084 0.000 1.183 351 P CA 0.295 63.473 63.100 0.130 0.000 0.763 351 P CB 0.491 32.315 31.700 0.207 0.000 0.807 352 S N 2.216 118.000 115.700 0.141 0.000 2.539 352 S HA 0.126 4.622 4.470 0.044 0.000 0.221 352 S C 0.856 175.535 174.600 0.131 0.000 0.987 352 S CA -0.426 57.842 58.200 0.114 0.000 0.929 352 S CB -0.823 62.508 63.200 0.218 0.000 0.832 352 S HN 0.477 nan 8.310 nan 0.000 0.492 353 I N -0.871 119.785 120.570 0.143 0.000 2.754 353 I HA 0.341 4.537 4.170 0.044 0.000 0.285 353 I C -1.942 174.162 176.117 -0.022 0.000 1.166 353 I CA -1.922 59.431 61.300 0.089 0.000 1.417 353 I CB 0.235 38.173 38.000 -0.103 0.000 1.382 353 I HN -0.189 nan 8.210 nan 0.000 0.588 354 P HA -0.153 nan 4.420 nan 0.000 0.217 354 P C 1.032 178.311 177.300 -0.035 0.000 1.148 354 P CA 1.420 64.490 63.100 -0.050 0.000 0.828 354 P CB 0.101 31.768 31.700 -0.055 0.000 0.783 355 E N -1.500 118.655 120.200 -0.075 0.000 2.265 355 E HA -0.168 4.208 4.350 0.044 0.000 0.196 355 E C 1.818 178.482 176.600 0.106 0.000 0.996 355 E CA 0.843 57.226 56.400 -0.029 0.000 0.832 355 E CB -0.801 28.813 29.700 -0.144 0.000 0.756 355 E HN 0.152 nan 8.360 nan 0.000 0.491 356 M N -0.017 119.643 119.600 0.100 0.000 2.279 356 M HA -0.010 4.496 4.480 0.044 0.000 0.264 356 M C 1.966 178.259 176.300 -0.012 0.000 1.062 356 M CA 1.646 57.011 55.300 0.109 0.000 1.099 356 M CB -0.630 32.027 32.600 0.094 0.000 1.394 356 M HN 0.144 nan 8.290 nan 0.000 0.426 357 G N -0.775 108.074 108.800 0.082 0.000 2.475 357 G HA2 -0.172 3.814 3.960 0.044 0.000 0.220 357 G HA3 -0.172 3.814 3.960 0.044 0.000 0.220 357 G C 1.154 176.141 174.900 0.145 0.000 1.125 357 G CA 1.359 46.552 45.100 0.154 0.000 0.755 357 G HN 0.611 nan 8.290 nan 0.000 0.565 358 V N -2.012 117.940 119.914 0.063 0.000 3.647 358 V HA 0.304 4.450 4.120 0.044 0.000 0.279 358 V C 2.121 178.212 176.094 -0.005 0.000 1.314 358 V CA 0.272 62.600 62.300 0.046 0.000 1.125 358 V CB 0.372 32.216 31.823 0.034 0.000 0.907 358 V HN 0.072 nan 8.190 nan 0.000 0.434 359 V N -0.063 119.787 119.914 -0.107 0.000 2.446 359 V HA -0.058 4.088 4.120 0.044 0.000 0.244 359 V C 2.270 178.236 176.094 -0.214 0.000 1.039 359 V CA 2.016 64.164 62.300 -0.254 0.000 1.045 359 V CB -0.628 30.919 31.823 -0.459 0.000 0.681 359 V HN 0.669 nan 8.190 nan 0.000 0.459 360 W N 0.675 121.972 121.300 -0.005 0.000 2.317 360 W HA -0.223 4.477 4.660 0.066 0.000 0.318 360 W C 2.516 179.028 176.519 -0.011 0.000 1.227 360 W CA 1.833 59.186 57.345 0.013 0.000 1.269 360 W CB -0.399 29.070 29.460 0.014 0.000 1.155 360 W HN 0.227 nan 8.180 nan 0.000 0.484 361 E N 0.189 120.514 120.200 0.208 0.000 2.023 361 E HA -0.231 4.145 4.350 0.044 0.000 0.196 361 E C -0.365 176.266 176.600 0.052 0.000 1.003 361 E CA 1.913 58.376 56.400 0.106 0.000 0.809 361 E CB -1.184 28.562 29.700 0.077 0.000 0.755 361 E HN 0.038 nan 8.360 nan 0.000 0.449 362 P HA -0.133 nan 4.420 nan 0.000 0.216 362 P C 1.507 178.803 177.300 -0.007 0.000 1.153 362 P CA 0.942 64.050 63.100 0.013 0.000 0.848 362 P CB -0.068 31.628 31.700 -0.008 0.000 0.787 363 I N -0.502 120.036 120.570 -0.054 0.000 2.315 363 I HA -0.170 4.026 4.170 0.044 0.000 0.248 363 I C 1.593 177.783 176.117 0.122 0.000 1.117 363 I CA 1.608 62.861 61.300 -0.078 0.000 1.404 363 I CB -0.728 37.029 38.000 -0.405 0.000 1.071 363 I HN -0.173 nan 8.210 nan 0.000 0.419 364 N N 0.937 119.693 118.700 0.093 0.000 2.188 364 N HA -0.135 4.632 4.740 0.044 0.000 0.184 364 N C 1.575 177.082 175.510 -0.005 0.000 1.018 364 N CA 1.090 54.185 53.050 0.074 0.000 0.858 364 N CB -0.659 37.878 38.487 0.084 0.000 0.989 364 N HN 0.365 nan 8.380 nan 0.000 0.426 365 N N 1.353 119.988 118.700 -0.108 0.000 2.104 365 N HA -0.076 4.690 4.740 0.044 0.000 0.190 365 N C 1.642 176.796 175.510 -0.593 0.000 1.024 365 N CA 1.202 54.001 53.050 -0.420 0.000 0.853 365 N CB -0.511 37.789 38.487 -0.312 0.000 1.008 365 N HN 0.237 nan 8.380 nan 0.000 0.424 366 A N 0.593 123.337 122.820 -0.125 0.000 1.908 366 A HA -0.192 4.154 4.320 0.044 0.000 0.218 366 A C 1.859 179.465 177.584 0.037 0.000 1.181 366 A CA 1.602 53.673 52.037 0.057 0.000 0.627 366 A CB -0.884 18.174 19.000 0.098 0.000 0.818 366 A HN 0.354 nan 8.150 nan 0.000 0.445 367 H N -0.583 118.475 119.070 -0.021 0.000 2.319 367 H HA -0.077 4.504 4.556 0.041 0.000 0.299 367 H C 2.386 177.643 175.328 -0.118 0.000 1.092 367 H CA 2.127 58.192 56.048 0.029 0.000 1.302 367 H CB -0.519 29.315 29.762 0.120 0.000 1.373 367 H HN 0.446 nan 8.280 nan 0.000 0.497 368 T N 0.548 115.034 114.554 -0.115 0.000 2.708 368 T HA -0.142 4.235 4.350 0.044 0.000 0.266 368 T C 1.529 176.128 174.700 -0.168 0.000 1.037 368 T CA 1.361 63.318 62.100 -0.239 0.000 1.146 368 T CB -0.381 68.283 68.868 -0.339 0.000 0.865 368 T HN 0.153 nan 8.240 nan 0.000 0.435 369 F N 1.072 121.008 119.950 -0.023 0.000 2.171 369 F HA -0.042 4.509 4.527 0.041 0.000 0.300 369 F C 2.481 178.252 175.800 -0.049 0.000 1.090 369 F CA -0.120 57.862 58.000 -0.029 0.000 1.293 369 F CB -1.458 37.537 39.000 -0.008 0.000 1.013 369 F HN -0.003 nan 8.300 nan 0.000 0.486 370 V N 0.011 119.987 119.914 0.103 0.000 2.307 370 V HA -0.241 3.906 4.120 0.044 0.000 0.245 370 V C 2.648 178.705 176.094 -0.062 0.000 1.045 370 V CA 1.636 63.956 62.300 0.033 0.000 1.024 370 V CB -1.407 30.431 31.823 0.024 0.000 0.651 370 V HN 0.338 nan 8.190 nan 0.000 0.449 371 A N -0.661 121.995 122.820 -0.274 0.000 1.940 371 A HA -0.291 4.055 4.320 0.044 0.000 0.219 371 A C 2.100 179.486 177.584 -0.329 0.000 1.176 371 A CA 1.953 53.559 52.037 -0.718 0.000 0.631 371 A CB -0.452 17.652 19.000 -1.492 0.000 0.814 371 A HN 0.655 nan 8.150 nan 0.000 0.446 372 Q N -1.792 117.915 119.800 -0.155 0.000 2.403 372 Q HA 0.265 4.631 4.340 0.044 0.000 0.203 372 Q C 1.077 177.089 176.000 0.020 0.000 0.932 372 Q CA 0.329 56.112 55.803 -0.033 0.000 0.945 372 Q CB 0.118 28.866 28.738 0.016 0.000 1.045 372 Q HN 0.880 nan 8.270 nan 0.000 0.511 373 G N 1.495 110.310 108.800 0.024 0.000 2.160 373 G HA2 -0.331 3.655 3.960 0.044 0.000 0.251 373 G HA3 -0.331 3.655 3.960 0.044 0.000 0.251 373 G C 0.682 175.606 174.900 0.040 0.000 1.008 373 G CA 0.716 45.841 45.100 0.042 0.000 0.724 373 G HN 0.311 nan 8.290 nan 0.000 0.514 374 K N -0.819 119.614 120.400 0.055 0.000 2.167 374 K HA 0.090 4.436 4.320 0.044 0.000 0.203 374 K C 1.254 177.853 176.600 -0.001 0.000 1.052 374 K CA 0.942 57.246 56.287 0.028 0.000 0.956 374 K CB 0.154 32.680 32.500 0.043 0.000 0.735 374 K HN 0.577 nan 8.250 nan 0.000 0.451 375 Q N 0.002 119.823 119.800 0.034 0.000 2.456 375 Q HA 0.152 4.518 4.340 0.044 0.000 0.283 375 Q C -0.918 175.105 176.000 0.038 0.000 1.084 375 Q CA -0.692 55.122 55.803 0.018 0.000 0.801 375 Q CB 2.360 31.104 28.738 0.011 0.000 1.434 375 Q HN 0.119 nan 8.270 nan 0.000 0.419 376 T N -2.124 112.445 114.554 0.024 0.000 2.860 376 T HA 0.176 4.552 4.350 0.044 0.000 0.299 376 T C -1.977 172.743 174.700 0.034 0.000 1.045 376 T CA -1.330 60.785 62.100 0.026 0.000 1.071 376 T CB 0.599 69.476 68.868 0.015 0.000 0.985 376 T HN 0.237 nan 8.240 nan 0.000 0.537 377 P HA -0.173 nan 4.420 nan 0.000 0.216 377 P C 1.493 178.812 177.300 0.030 0.000 1.157 377 P CA 1.378 64.495 63.100 0.028 0.000 0.880 377 P CB 0.073 31.779 31.700 0.011 0.000 0.791 378 E N -0.461 119.751 120.200 0.020 0.000 2.051 378 E HA -0.255 4.122 4.350 0.044 0.000 0.192 378 E C 2.074 178.685 176.600 0.018 0.000 0.991 378 E CA 1.220 57.630 56.400 0.017 0.000 0.799 378 E CB -0.256 29.449 29.700 0.008 0.000 0.748 378 E HN 0.281 nan 8.360 nan 0.000 0.449 379 Q N -0.115 119.695 119.800 0.016 0.000 2.050 379 Q HA -0.145 4.221 4.340 0.044 0.000 0.202 379 Q C 2.190 178.205 176.000 0.026 0.000 0.980 379 Q CA 1.484 57.293 55.803 0.010 0.000 0.840 379 Q CB -0.162 28.574 28.738 -0.003 0.000 0.898 379 Q HN 0.333 nan 8.270 nan 0.000 0.424 380 A N 0.698 123.551 122.820 0.055 0.000 1.898 380 A HA -0.141 4.206 4.320 0.044 0.000 0.216 380 A C 2.051 179.687 177.584 0.087 0.000 1.181 380 A CA 1.071 53.176 52.037 0.114 0.000 0.620 380 A CB -0.599 18.498 19.000 0.160 0.000 0.819 380 A HN 0.277 nan 8.150 nan 0.000 0.442 381 L N -0.478 120.776 121.223 0.052 0.000 2.072 381 L HA -0.163 4.203 4.340 0.044 0.000 0.205 381 L C 2.322 179.197 176.870 0.009 0.000 1.079 381 L CA 1.037 55.892 54.840 0.025 0.000 0.752 381 L CB -0.633 41.446 42.059 0.033 0.000 0.906 381 L HN 0.334 nan 8.230 nan 0.000 0.436 382 N N 0.225 118.932 118.700 0.013 0.000 2.069 382 N HA -0.192 4.574 4.740 0.044 0.000 0.191 382 N C 1.460 176.973 175.510 0.006 0.000 1.031 382 N CA 1.475 54.528 53.050 0.004 0.000 0.852 382 N CB -0.362 38.127 38.487 0.004 0.000 1.018 382 N HN 0.272 nan 8.380 nan 0.000 0.423 383 D N 0.524 120.935 120.400 0.018 0.000 2.117 383 D HA -0.035 4.631 4.640 0.044 0.000 0.197 383 D C 1.823 178.144 176.300 0.035 0.000 0.987 383 D CA 1.170 55.185 54.000 0.025 0.000 0.829 383 D CB -0.387 40.431 40.800 0.032 0.000 0.961 383 D HN 0.239 nan 8.370 nan 0.000 0.460 384 A N 0.495 123.340 122.820 0.041 0.000 1.902 384 A HA -0.134 4.212 4.320 0.044 0.000 0.217 384 A C 2.507 180.076 177.584 -0.026 0.000 1.181 384 A CA 1.250 53.298 52.037 0.018 0.000 0.623 384 A CB -0.751 18.247 19.000 -0.002 0.000 0.818 384 A HN 0.149 nan 8.150 nan 0.000 0.443 385 V N 0.202 120.093 119.914 -0.039 0.000 2.358 385 V HA -0.227 3.919 4.120 0.044 0.000 0.246 385 V C 2.562 178.641 176.094 -0.024 0.000 1.047 385 V CA 2.386 64.654 62.300 -0.053 0.000 1.035 385 V CB -0.613 31.178 31.823 -0.054 0.000 0.658 385 V HN 0.622 nan 8.190 nan 0.000 0.452 386 K N 0.730 121.124 120.400 -0.009 0.000 2.032 386 K HA -0.162 4.184 4.320 0.044 0.000 0.209 386 K C 1.798 178.400 176.600 0.004 0.000 1.048 386 K CA 1.848 58.135 56.287 -0.001 0.000 0.927 386 K CB -0.603 31.898 32.500 0.002 0.000 0.712 386 K HN 0.454 nan 8.250 nan 0.000 0.441 387 I N 0.016 120.591 120.570 0.007 0.000 2.226 387 I HA -0.306 3.891 4.170 0.044 0.000 0.245 387 I C 2.371 178.492 176.117 0.007 0.000 1.100 387 I CA 1.439 62.748 61.300 0.013 0.000 1.374 387 I CB -0.211 37.806 38.000 0.028 0.000 1.057 387 I HN 0.218 nan 8.210 nan 0.000 0.413 388 M N 0.244 119.840 119.600 -0.008 0.000 2.065 388 M HA -0.262 4.244 4.480 0.044 0.000 0.259 388 M C 2.254 178.563 176.300 0.014 0.000 1.069 388 M CA 1.998 57.293 55.300 -0.009 0.000 1.110 388 M CB -0.434 32.138 32.600 -0.046 0.000 1.328 388 M HN 0.068 nan 8.290 nan 0.000 0.405 389 K N -0.305 120.103 120.400 0.013 0.000 2.148 389 K HA -0.176 4.171 4.320 0.044 0.000 0.204 389 K C 1.913 178.524 176.600 0.019 0.000 1.050 389 K CA 1.137 57.438 56.287 0.024 0.000 0.942 389 K CB -0.182 32.329 32.500 0.018 0.000 0.724 389 K HN 0.415 nan 8.250 nan 0.000 0.446 390 E N 1.109 121.317 120.200 0.014 0.000 2.072 390 E HA -0.150 4.227 4.350 0.044 0.000 0.190 390 E C 1.663 178.271 176.600 0.013 0.000 0.982 390 E CA 0.912 57.319 56.400 0.012 0.000 0.803 390 E CB 0.315 30.021 29.700 0.011 0.000 0.755 390 E HN 0.041 nan 8.360 nan 0.000 0.453 391 K N 0.454 120.863 120.400 0.015 0.000 2.148 391 K HA -0.084 4.262 4.320 0.044 0.000 0.204 391 K C 2.123 178.733 176.600 0.016 0.000 1.050 391 K CA 0.649 56.945 56.287 0.015 0.000 0.942 391 K CB -0.178 32.333 32.500 0.018 0.000 0.724 391 K HN 0.305 nan 8.250 nan 0.000 0.446 392 I N 0.689 121.273 120.570 0.022 0.000 2.315 392 I HA -0.263 3.933 4.170 0.044 0.000 0.248 392 I C 2.279 178.401 176.117 0.009 0.000 1.117 392 I CA 1.109 62.422 61.300 0.022 0.000 1.404 392 I CB -0.015 38.010 38.000 0.041 0.000 1.071 392 I HN 0.091 nan 8.210 nan 0.000 0.419 393 Q N 0.009 119.814 119.800 0.010 0.000 2.425 393 Q HA -0.034 4.332 4.340 0.044 0.000 0.204 393 Q C 1.648 177.650 176.000 0.002 0.000 0.933 393 Q CA 0.837 56.642 55.803 0.005 0.000 0.939 393 Q CB -0.029 28.712 28.738 0.006 0.000 1.044 393 Q HN 0.389 nan 8.270 nan 0.000 0.513 394 T N -0.328 114.228 114.554 0.003 0.000 2.634 394 T HA -0.050 4.327 4.350 0.044 0.000 0.243 394 T C 1.322 176.021 174.700 -0.001 0.000 1.121 394 T CA 1.377 63.478 62.100 0.002 0.000 1.315 394 T CB -0.110 68.760 68.868 0.004 0.000 0.944 394 T HN 0.264 nan 8.240 nan 0.000 0.402 395 M N 0.181 119.779 119.600 -0.003 0.000 2.441 395 M HA 0.214 4.720 4.480 0.044 0.000 0.244 395 M C 0.201 176.495 176.300 -0.010 0.000 1.122 395 M CA 0.210 55.506 55.300 -0.007 0.000 1.041 395 M CB 0.320 32.915 32.600 -0.008 0.000 1.438 395 M HN -0.008 nan 8.290 nan 0.000 0.484 396 K N 2.376 122.770 120.400 -0.010 0.000 2.270 396 K HA 0.135 4.481 4.320 0.044 0.000 0.276 396 K C 0.090 176.682 176.600 -0.014 0.000 1.023 396 K CA -0.145 56.133 56.287 -0.015 0.000 0.955 396 K CB 0.668 33.158 32.500 -0.016 0.000 0.975 396 K HN 0.100 nan 8.250 nan 0.000 0.471 397 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 397 Q HA 0.000 4.366 4.340 0.044 0.000 0.214 397 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 397 Q CB 0.000 28.731 28.738 -0.012 0.000 1.108 397 Q HN 0.000 nan 8.270 nan 0.000 0.481