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 1hd8_1_A DATA FIRST_RESID 3 DATA SEQUENCE LNIKTMIPGV PQIDAESYIL IDYNSGKVLA EQNADVRRDP ASLTKMMTSY DATA SEQUENCE VIGQAMKAGK FKETDLVTIG NXXXXXXXXX XXXXXXXXLK PGMQVPVSQL DATA SEQUENCE IRDINLQSGN DACVAMADFA AGSQDAFVGL MNSYVNALGL KNTHFQTVHG DATA SEQUENCE LDADGQYSSA RDMALIGQAL IRDVPNEYSI YKEKEFTFNG IRQLNRNGLL DATA SEQUENCE WDNSLNVDGI KTGHTDKAGY NLVASATEGQ MRLISAVMGG RTFKGREAES DATA SEQUENCE KKLLTWGFRF FETVNPLKVG KEFASEPVWF GDSDRASLGV DKDVYLTIPR DATA SEQUENCE GRMKDLKASY VLNSSELHAP LQKNQVVGTI NFQLDGKTIE QRPLVVLQEI DATA SEQUENCE PEGN 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.876 176.870 0.009 0.000 1.165 3 L CA 0.000 54.845 54.840 0.009 0.000 0.813 3 L CB 0.000 42.065 42.059 0.009 0.000 0.961 4 N N 0.744 119.450 118.700 0.009 0.000 2.357 4 N HA -0.324 4.383 4.740 -0.055 0.000 0.198 4 N C 1.440 176.955 175.510 0.009 0.000 0.901 4 N CA 2.740 55.796 53.050 0.009 0.000 0.951 4 N CB -0.429 38.063 38.487 0.009 0.000 1.060 4 N HN 0.680 nan 8.380 nan 0.000 0.717 5 I N -0.665 119.910 120.570 0.010 0.000 3.645 5 I HA 0.041 4.178 4.170 -0.055 0.000 0.300 5 I C 1.901 178.023 176.117 0.009 0.000 1.260 5 I CA 0.480 61.787 61.300 0.011 0.000 1.365 5 I CB 0.192 38.200 38.000 0.014 0.000 1.077 5 I HN -0.113 nan 8.210 nan 0.000 0.439 6 K N 0.207 120.612 120.400 0.008 0.000 2.044 6 K HA -0.020 4.267 4.320 -0.055 0.000 0.204 6 K C 1.727 178.331 176.600 0.005 0.000 1.049 6 K CA 1.895 58.185 56.287 0.006 0.000 0.945 6 K CB -0.211 32.294 32.500 0.009 0.000 0.724 6 K HN 0.378 nan 8.250 nan 0.000 0.440 7 T N -1.450 113.109 114.554 0.008 0.000 3.163 7 T HA 0.194 4.511 4.350 -0.055 0.000 0.252 7 T C 0.604 175.308 174.700 0.006 0.000 1.056 7 T CA -0.458 61.648 62.100 0.010 0.000 0.947 7 T CB -0.316 68.561 68.868 0.014 0.000 1.016 7 T HN 0.098 nan 8.240 nan 0.000 0.554 8 M N 2.522 122.121 119.600 -0.002 0.000 2.248 8 M HA 0.343 4.790 4.480 -0.055 0.000 0.345 8 M C -0.524 175.757 176.300 -0.031 0.000 1.243 8 M CA -0.316 54.977 55.300 -0.011 0.000 1.090 8 M CB 0.355 32.947 32.600 -0.013 0.000 1.683 8 M HN 0.362 nan 8.290 nan 0.000 0.450 9 I N 8.142 128.698 120.570 -0.023 0.000 2.328 9 I HA 0.540 4.677 4.170 -0.055 0.000 0.287 9 I C -2.304 173.781 176.117 -0.053 0.000 1.012 9 I CA -1.902 59.387 61.300 -0.018 0.000 1.195 9 I CB 1.023 39.045 38.000 0.037 0.000 1.350 9 I HN 0.532 nan 8.210 nan 0.000 0.464 10 P HA 0.293 nan 4.420 nan 0.000 0.271 10 P C 0.016 177.323 177.300 0.011 0.000 1.218 10 P CA -0.116 62.822 63.100 -0.270 0.000 0.780 10 P CB 0.676 31.832 31.700 -0.907 0.000 0.901 11 G N 0.951 109.759 108.800 0.014 0.000 2.415 11 G HA2 0.459 4.386 3.960 -0.055 0.000 0.269 11 G HA3 0.459 4.386 3.960 -0.055 0.000 0.269 11 G C -0.041 174.918 174.900 0.099 0.000 1.209 11 G CA -0.666 44.468 45.100 0.058 0.000 0.835 11 G HN 0.497 nan 8.290 nan 0.000 0.534 12 V N 1.279 121.146 119.914 -0.077 0.000 2.530 12 V HA 0.456 4.543 4.120 -0.055 0.000 0.282 12 V C -1.780 174.075 176.094 -0.399 0.000 1.048 12 V CA -1.984 60.009 62.300 -0.512 0.000 0.997 12 V CB 0.643 32.214 31.823 -0.420 0.000 0.987 12 V HN 0.571 nan 8.190 nan 0.000 0.477 13 P HA 0.115 nan 4.420 nan 0.000 0.270 13 P C -0.578 176.565 177.300 -0.261 0.000 1.221 13 P CA -0.039 62.877 63.100 -0.307 0.000 0.788 13 P CB 0.250 31.762 31.700 -0.314 0.000 0.904 14 Q N 1.012 120.713 119.800 -0.164 0.000 2.294 14 Q HA 0.316 4.623 4.340 -0.055 0.000 0.257 14 Q C -0.324 175.575 176.000 -0.168 0.000 0.955 14 Q CA 0.023 55.748 55.803 -0.129 0.000 0.936 14 Q CB 0.619 29.316 28.738 -0.068 0.000 1.188 14 Q HN 0.327 nan 8.270 nan 0.000 0.420 15 I N 2.263 122.714 120.570 -0.198 0.000 2.362 15 I HA 0.126 4.263 4.170 -0.055 0.000 0.289 15 I C 0.102 176.160 176.117 -0.099 0.000 0.994 15 I CA -0.797 60.355 61.300 -0.246 0.000 1.158 15 I CB 1.546 39.208 38.000 -0.564 0.000 1.315 15 I HN 0.411 nan 8.210 nan 0.000 0.451 16 D N 6.400 126.757 120.400 -0.070 0.000 2.563 16 D HA 0.598 5.205 4.640 -0.055 0.000 0.222 16 D C -0.360 175.949 176.300 0.015 0.000 1.145 16 D CA 0.127 54.117 54.000 -0.017 0.000 1.001 16 D CB 0.288 41.075 40.800 -0.022 0.000 1.049 16 D HN 0.705 nan 8.370 nan 0.000 0.515 17 A N 2.369 125.218 122.820 0.049 0.000 2.599 17 A HA 0.436 4.723 4.320 -0.055 0.000 0.290 17 A C 0.553 178.200 177.584 0.105 0.000 1.101 17 A CA -0.597 51.492 52.037 0.085 0.000 0.674 17 A CB 1.027 20.085 19.000 0.096 0.000 1.277 17 A HN 0.204 nan 8.150 nan 0.000 0.419 18 E N 0.084 120.342 120.200 0.097 0.000 2.122 18 E HA 0.196 4.513 4.350 -0.055 0.000 0.190 18 E C 0.274 176.915 176.600 0.068 0.000 0.977 18 E CA 1.560 58.003 56.400 0.073 0.000 0.820 18 E CB 0.196 29.929 29.700 0.054 0.000 0.770 18 E HN 0.545 nan 8.360 nan 0.000 0.462 19 S N -1.440 114.314 115.700 0.090 0.000 2.569 19 S HA 0.568 5.004 4.470 -0.055 0.000 0.280 19 S C -1.624 173.058 174.600 0.137 0.000 1.111 19 S CA -0.693 57.530 58.200 0.039 0.000 0.887 19 S CB 1.268 64.470 63.200 0.003 0.000 1.095 19 S HN 0.286 nan 8.310 nan 0.000 0.476 20 Y N 0.040 120.328 120.300 -0.019 0.000 2.656 20 Y HA 0.845 5.361 4.550 -0.056 0.000 0.334 20 Y C -1.607 174.274 175.900 -0.031 0.000 1.179 20 Y CA -1.217 56.869 58.100 -0.024 0.000 1.050 20 Y CB 0.830 39.268 38.460 -0.037 0.000 1.308 20 Y HN 0.714 nan 8.280 nan 0.000 0.456 21 I N 2.640 123.296 120.570 0.144 0.000 2.842 21 I HA 0.565 4.702 4.170 -0.055 0.000 0.297 21 I C -2.260 173.928 176.117 0.118 0.000 1.380 21 I CA -1.094 60.239 61.300 0.054 0.000 1.018 21 I CB 2.297 40.283 38.000 -0.023 0.000 1.311 21 I HN 0.893 nan 8.210 nan 0.000 0.439 22 L N 8.289 129.567 121.223 0.092 0.000 2.439 22 L HA 0.663 4.970 4.340 -0.055 0.000 0.270 22 L C -1.394 175.483 176.870 0.012 0.000 0.972 22 L CA -0.550 54.331 54.840 0.070 0.000 0.836 22 L CB 1.651 43.786 42.059 0.127 0.000 1.255 22 L HN 0.620 nan 8.230 nan 0.000 0.404 23 I N 0.273 120.834 120.570 -0.015 0.000 2.934 23 I HA 0.546 4.683 4.170 -0.055 0.000 0.306 23 I C -1.202 174.886 176.117 -0.048 0.000 1.110 23 I CA -0.811 60.464 61.300 -0.042 0.000 1.019 23 I CB 2.463 40.440 38.000 -0.038 0.000 1.227 23 I HN 0.514 nan 8.210 nan 0.000 0.434 24 D N 2.357 122.718 120.400 -0.066 0.000 2.280 24 D HA 0.158 4.765 4.640 -0.055 0.000 0.243 24 D C 0.655 176.932 176.300 -0.039 0.000 1.129 24 D CA -0.294 53.679 54.000 -0.044 0.000 0.848 24 D CB 0.852 41.616 40.800 -0.059 0.000 1.107 24 D HN 0.564 nan 8.370 nan 0.000 0.471 25 Y N 4.790 125.022 120.300 -0.114 0.000 2.081 25 Y HA -0.290 4.226 4.550 -0.057 0.000 0.280 25 Y C 1.391 177.177 175.900 -0.190 0.000 1.163 25 Y CA 1.885 59.899 58.100 -0.143 0.000 1.135 25 Y CB -0.185 38.188 38.460 -0.144 0.000 0.970 25 Y HN 0.492 nan 8.280 nan 0.000 0.498 26 N N -0.420 118.007 118.700 -0.456 0.000 2.207 26 N HA -0.123 4.584 4.740 -0.055 0.000 0.182 26 N C 2.064 177.302 175.510 -0.454 0.000 1.020 26 N CA 1.682 54.295 53.050 -0.728 0.000 0.858 26 N CB -0.454 37.461 38.487 -0.954 0.000 0.991 26 N HN 0.551 nan 8.380 nan 0.000 0.427 27 S N -0.742 114.823 115.700 -0.225 0.000 2.425 27 S HA 0.159 4.596 4.470 -0.055 0.000 0.225 27 S C 1.590 176.117 174.600 -0.121 0.000 1.024 27 S CA 0.939 59.078 58.200 -0.102 0.000 0.951 27 S CB 0.050 63.222 63.200 -0.045 0.000 0.796 27 S HN 0.406 nan 8.310 nan 0.000 0.498 28 G N 0.954 109.667 108.800 -0.145 0.000 2.159 28 G HA2 -0.293 3.634 3.960 -0.055 0.000 0.256 28 G HA3 -0.293 3.634 3.960 -0.055 0.000 0.256 28 G C 0.047 174.894 174.900 -0.088 0.000 0.977 28 G CA 0.333 45.363 45.100 -0.117 0.000 0.652 28 G HN 0.794 nan 8.290 nan 0.000 0.531 29 K N 0.616 120.962 120.400 -0.090 0.000 2.355 29 K HA 0.484 4.771 4.320 -0.055 0.000 0.270 29 K C 0.407 176.946 176.600 -0.103 0.000 1.003 29 K CA -0.153 56.078 56.287 -0.094 0.000 0.957 29 K CB 0.909 33.346 32.500 -0.105 0.000 0.939 29 K HN 0.258 nan 8.250 nan 0.000 0.482 30 V N 7.588 127.447 119.914 -0.093 0.000 2.334 30 V HA 0.132 4.219 4.120 -0.055 0.000 0.267 30 V C 1.024 177.057 176.094 -0.102 0.000 1.040 30 V CA -0.299 61.953 62.300 -0.078 0.000 0.866 30 V CB 0.633 32.422 31.823 -0.057 0.000 1.019 30 V HN 0.763 nan 8.190 nan 0.000 0.468 31 L N 3.620 124.778 121.223 -0.108 0.000 2.249 31 L HA 0.430 4.737 4.340 -0.055 0.000 0.207 31 L C 0.993 177.945 176.870 0.137 0.000 1.090 31 L CA 0.892 55.651 54.840 -0.136 0.000 0.802 31 L CB 0.071 41.992 42.059 -0.230 0.000 0.947 31 L HN 0.726 nan 8.230 nan 0.000 0.453 32 A N -0.004 122.892 122.820 0.125 0.000 2.594 32 A HA 0.664 4.951 4.320 -0.055 0.000 0.295 32 A C -1.222 176.375 177.584 0.022 0.000 1.071 32 A CA -0.370 51.737 52.037 0.117 0.000 0.685 32 A CB 2.146 21.205 19.000 0.098 0.000 1.285 32 A HN 0.060 nan 8.150 nan 0.000 0.405 33 E N 0.760 120.880 120.200 -0.133 0.000 2.378 33 E HA 0.510 4.826 4.350 -0.055 0.000 0.283 33 E C -1.791 174.450 176.600 -0.598 0.000 0.979 33 E CA -0.331 55.852 56.400 -0.362 0.000 0.795 33 E CB 1.672 31.264 29.700 -0.180 0.000 1.221 33 E HN 0.711 nan 8.360 nan 0.000 0.428 34 Q N 3.792 123.068 119.800 -0.873 0.000 2.275 34 Q HA 0.287 4.594 4.340 -0.055 0.000 0.258 34 Q C -1.145 174.632 176.000 -0.372 0.000 0.960 34 Q CA -0.485 54.953 55.803 -0.608 0.000 0.801 34 Q CB 0.807 29.143 28.738 -0.671 0.000 1.302 34 Q HN 0.673 nan 8.270 nan 0.000 0.433 35 N N 1.962 120.537 118.700 -0.209 0.000 2.714 35 N HA -0.256 4.451 4.740 -0.055 0.000 0.252 35 N C 0.150 175.588 175.510 -0.122 0.000 1.014 35 N CA 1.044 54.017 53.050 -0.129 0.000 0.735 35 N CB -1.082 37.354 38.487 -0.086 0.000 0.924 35 N HN 0.689 nan 8.380 nan 0.000 0.540 36 A N -0.558 122.180 122.820 -0.137 0.000 2.119 36 A HA -0.056 4.231 4.320 -0.055 0.000 0.216 36 A C 1.471 179.016 177.584 -0.064 0.000 1.152 36 A CA 1.014 52.986 52.037 -0.109 0.000 0.708 36 A CB 0.257 19.181 19.000 -0.128 0.000 0.805 36 A HN 0.250 nan 8.150 nan 0.000 0.460 37 D N -0.631 119.733 120.400 -0.061 0.000 2.398 37 D HA 0.172 4.778 4.640 -0.055 0.000 0.210 37 D C -0.070 176.204 176.300 -0.044 0.000 1.094 37 D CA 0.089 54.062 54.000 -0.045 0.000 0.839 37 D CB 0.513 41.286 40.800 -0.046 0.000 0.963 37 D HN 0.108 nan 8.370 nan 0.000 0.506 38 V N 2.091 121.978 119.914 -0.046 0.000 2.521 38 V HA 0.035 4.122 4.120 -0.055 0.000 0.286 38 V C 0.916 176.989 176.094 -0.034 0.000 1.034 38 V CA -0.155 62.118 62.300 -0.045 0.000 1.045 38 V CB 0.492 32.290 31.823 -0.041 0.000 0.974 38 V HN -0.090 nan 8.190 nan 0.000 0.480 39 R N 5.635 126.100 120.500 -0.059 0.000 2.370 39 R HA 0.452 4.758 4.340 -0.055 0.000 0.309 39 R C -0.055 176.238 176.300 -0.012 0.000 1.059 39 R CA 0.040 56.109 56.100 -0.052 0.000 0.981 39 R CB 0.493 30.666 30.300 -0.212 0.000 0.972 39 R HN 0.657 nan 8.270 nan 0.000 0.437 40 R N 0.790 121.318 120.500 0.046 0.000 2.855 40 R HA 0.176 4.483 4.340 -0.055 0.000 0.266 40 R C -1.173 175.183 176.300 0.094 0.000 1.034 40 R CA -1.143 54.990 56.100 0.054 0.000 0.944 40 R CB 1.218 31.544 30.300 0.043 0.000 1.219 40 R HN 0.434 nan 8.270 nan 0.000 0.474 41 D N 2.412 122.859 120.400 0.079 0.000 2.343 41 D HA 0.093 4.700 4.640 -0.055 0.000 0.255 41 D C -1.474 174.873 176.300 0.079 0.000 1.187 41 D CA -1.930 52.120 54.000 0.084 0.000 0.875 41 D CB 1.238 42.076 40.800 0.063 0.000 1.136 41 D HN 0.185 nan 8.370 nan 0.000 0.469 42 P HA 0.062 nan 4.420 nan 0.000 0.240 42 P C 0.586 177.948 177.300 0.104 0.000 1.190 42 P CA 0.738 63.903 63.100 0.109 0.000 0.781 42 P CB 0.317 32.107 31.700 0.149 0.000 0.931 43 A N 0.703 123.580 122.820 0.096 0.000 5.382 43 A HA -0.276 4.010 4.320 -0.055 0.000 0.307 43 A C 1.839 179.481 177.584 0.098 0.000 1.937 43 A CA 1.888 53.970 52.037 0.075 0.000 0.715 43 A CB -2.475 16.542 19.000 0.028 0.000 1.293 43 A HN 0.200 nan 8.150 nan 0.000 0.374 44 S N 0.279 116.026 115.700 0.080 0.000 2.555 44 S HA 0.154 4.591 4.470 -0.055 0.000 0.230 44 S C 1.575 176.233 174.600 0.096 0.000 0.978 44 S CA 1.059 59.309 58.200 0.084 0.000 0.934 44 S CB -0.535 62.706 63.200 0.069 0.000 0.766 44 S HN 0.489 nan 8.310 nan 0.000 0.533 45 L N 0.896 122.184 121.223 0.109 0.000 2.275 45 L HA -0.094 4.213 4.340 -0.055 0.000 0.215 45 L C 2.398 179.345 176.870 0.129 0.000 1.119 45 L CA 0.899 55.809 54.840 0.116 0.000 0.790 45 L CB -1.262 40.867 42.059 0.117 0.000 0.919 45 L HN 0.276 nan 8.230 nan 0.000 0.443 46 T N -0.018 114.627 114.554 0.152 0.000 2.760 46 T HA -0.225 4.092 4.350 -0.055 0.000 0.269 46 T C 1.764 176.420 174.700 -0.072 0.000 1.047 46 T CA 1.343 63.491 62.100 0.080 0.000 1.139 46 T CB -0.151 68.787 68.868 0.116 0.000 0.855 46 T HN 0.379 nan 8.240 nan 0.000 0.471 47 K N 0.425 120.836 120.400 0.017 0.000 2.442 47 K HA 0.108 4.394 4.320 -0.055 0.000 0.198 47 K C 2.138 178.778 176.600 0.066 0.000 1.042 47 K CA 0.651 56.955 56.287 0.028 0.000 0.958 47 K CB -0.182 32.352 32.500 0.055 0.000 0.766 47 K HN 0.415 nan 8.250 nan 0.000 0.474 48 M N -0.082 119.560 119.600 0.070 0.000 2.099 48 M HA -0.147 4.300 4.480 -0.055 0.000 0.262 48 M C 2.319 178.663 176.300 0.072 0.000 1.067 48 M CA 1.423 56.783 55.300 0.100 0.000 1.124 48 M CB -0.157 32.480 32.600 0.063 0.000 1.353 48 M HN 0.130 nan 8.290 nan 0.000 0.410 49 M N 0.034 119.607 119.600 -0.046 0.000 2.229 49 M HA -0.099 4.348 4.480 -0.055 0.000 0.264 49 M C 1.897 178.196 176.300 -0.002 0.000 1.063 49 M CA 1.818 57.063 55.300 -0.091 0.000 1.114 49 M CB -0.578 31.792 32.600 -0.383 0.000 1.387 49 M HN 0.096 nan 8.290 nan 0.000 0.420 50 T N -0.608 113.949 114.554 0.004 0.000 2.708 50 T HA -0.141 4.175 4.350 -0.055 0.000 0.266 50 T C 1.940 176.795 174.700 0.257 0.000 1.037 50 T CA 1.941 64.163 62.100 0.204 0.000 1.146 50 T CB -0.534 68.384 68.868 0.084 0.000 0.865 50 T HN 0.610 nan 8.240 nan 0.000 0.435 51 S N 0.024 115.829 115.700 0.175 0.000 2.402 51 S HA -0.122 4.315 4.470 -0.055 0.000 0.229 51 S C 1.876 176.581 174.600 0.175 0.000 1.021 51 S CA 0.749 59.057 58.200 0.181 0.000 0.974 51 S CB -0.549 62.777 63.200 0.210 0.000 0.800 51 S HN 0.573 nan 8.310 nan 0.000 0.484 52 Y N 2.218 122.530 120.300 0.021 0.000 2.114 52 Y HA -0.107 4.430 4.550 -0.022 0.000 0.284 52 Y C 2.277 178.064 175.900 -0.189 0.000 1.143 52 Y CA 1.998 60.049 58.100 -0.081 0.000 1.135 52 Y CB -0.722 37.659 38.460 -0.132 0.000 0.980 52 Y HN 0.140 nan 8.280 nan 0.000 0.499 53 V N 0.732 120.564 119.914 -0.137 0.000 2.332 53 V HA -0.357 3.730 4.120 -0.055 0.000 0.248 53 V C 2.419 178.450 176.094 -0.105 0.000 1.055 53 V CA 2.218 64.355 62.300 -0.273 0.000 1.038 53 V CB -0.784 30.825 31.823 -0.356 0.000 0.651 53 V HN 0.472 nan 8.190 nan 0.000 0.450 54 I N 0.749 121.396 120.570 0.129 0.000 2.226 54 I HA -0.184 3.953 4.170 -0.055 0.000 0.245 54 I C 2.590 178.705 176.117 -0.003 0.000 1.100 54 I CA 1.726 63.157 61.300 0.218 0.000 1.374 54 I CB -0.912 37.273 38.000 0.308 0.000 1.057 54 I HN 0.421 nan 8.210 nan 0.000 0.413 55 G N -0.098 108.650 108.800 -0.087 0.000 2.421 55 G HA2 -0.225 3.702 3.960 -0.055 0.000 0.216 55 G HA3 -0.225 3.702 3.960 -0.055 0.000 0.216 55 G C 1.561 176.303 174.900 -0.263 0.000 1.171 55 G CA 0.284 45.290 45.100 -0.157 0.000 0.775 55 G HN 0.269 nan 8.290 nan 0.000 0.543 56 Q N 0.547 120.110 119.800 -0.395 0.000 2.096 56 Q HA -0.108 4.199 4.340 -0.055 0.000 0.204 56 Q C 2.984 178.840 176.000 -0.241 0.000 0.982 56 Q CA 1.562 57.146 55.803 -0.365 0.000 0.850 56 Q CB -0.695 27.736 28.738 -0.511 0.000 0.901 56 Q HN 0.461 nan 8.270 nan 0.000 0.422 57 A N 0.717 123.393 122.820 -0.239 0.000 1.877 57 A HA -0.153 4.134 4.320 -0.055 0.000 0.216 57 A C 2.180 179.453 177.584 -0.517 0.000 1.186 57 A CA 1.553 53.408 52.037 -0.302 0.000 0.620 57 A CB -0.500 18.364 19.000 -0.227 0.000 0.822 57 A HN 0.320 nan 8.150 nan 0.000 0.443 58 M N -0.934 118.309 119.600 -0.595 0.000 2.175 58 M HA -0.133 4.314 4.480 -0.055 0.000 0.264 58 M C 2.270 178.416 176.300 -0.257 0.000 1.063 58 M CA 1.708 56.718 55.300 -0.484 0.000 1.119 58 M CB -0.391 32.005 32.600 -0.339 0.000 1.377 58 M HN 0.415 nan 8.290 nan 0.000 0.415 59 K N 0.976 121.252 120.400 -0.207 0.000 2.026 59 K HA -0.100 4.187 4.320 -0.055 0.000 0.208 59 K C 1.775 178.302 176.600 -0.121 0.000 1.048 59 K CA 1.529 57.733 56.287 -0.138 0.000 0.929 59 K CB -0.101 32.322 32.500 -0.129 0.000 0.713 59 K HN 0.286 nan 8.250 nan 0.000 0.439 60 A N 0.141 122.881 122.820 -0.133 0.000 2.248 60 A HA 0.076 4.363 4.320 -0.055 0.000 0.210 60 A C 1.247 178.769 177.584 -0.103 0.000 1.174 60 A CA 1.190 53.167 52.037 -0.100 0.000 0.750 60 A CB -0.697 18.252 19.000 -0.085 0.000 0.780 60 A HN 0.628 nan 8.150 nan 0.000 0.478 61 G N -0.722 108.000 108.800 -0.131 0.000 2.162 61 G HA2 -0.309 3.618 3.960 -0.055 0.000 0.260 61 G HA3 -0.309 3.618 3.960 -0.055 0.000 0.260 61 G C 0.958 175.802 174.900 -0.094 0.000 0.976 61 G CA 0.693 45.733 45.100 -0.100 0.000 0.655 61 G HN 0.415 nan 8.290 nan 0.000 0.533 62 K N -0.576 119.736 120.400 -0.147 0.000 2.209 62 K HA 0.113 4.400 4.320 -0.055 0.000 0.204 62 K C 0.972 177.609 176.600 0.062 0.000 1.048 62 K CA 1.785 58.031 56.287 -0.069 0.000 0.940 62 K CB -0.428 32.024 32.500 -0.079 0.000 0.729 62 K HN 1.077 nan 8.250 nan 0.000 0.451 63 F N -1.168 118.790 119.950 0.012 0.000 2.773 63 F HA 0.488 5.011 4.527 -0.007 0.000 0.314 63 F C -1.095 174.761 175.800 0.093 0.000 1.160 63 F CA -1.861 56.187 58.000 0.080 0.000 0.920 63 F CB 1.013 40.115 39.000 0.170 0.000 1.323 63 F HN -0.174 nan 8.300 nan 0.000 0.457 64 K N -0.435 120.186 120.400 0.368 0.000 2.433 64 K HA 0.553 4.840 4.320 -0.055 0.000 0.252 64 K C -0.443 176.306 176.600 0.249 0.000 1.015 64 K CA -0.757 55.652 56.287 0.204 0.000 0.860 64 K CB 2.591 35.158 32.500 0.112 0.000 1.359 64 K HN 0.741 nan 8.250 nan 0.000 0.452 65 E N 0.087 120.377 120.200 0.149 0.000 2.160 65 E HA -0.153 4.164 4.350 -0.055 0.000 0.195 65 E C 1.186 177.834 176.600 0.081 0.000 0.991 65 E CA 1.621 58.088 56.400 0.113 0.000 0.810 65 E CB -0.027 29.710 29.700 0.061 0.000 0.742 65 E HN 0.622 nan 8.360 nan 0.000 0.466 66 T N 0.610 115.209 114.554 0.076 0.000 3.113 66 T HA -0.040 4.277 4.350 -0.055 0.000 0.256 66 T C 0.015 174.746 174.700 0.051 0.000 1.131 66 T CA -0.013 62.117 62.100 0.051 0.000 1.074 66 T CB -0.040 68.854 68.868 0.044 0.000 0.944 66 T HN 0.029 nan 8.240 nan 0.000 0.516 67 D N 1.314 121.768 120.400 0.089 0.000 2.362 67 D HA 0.240 4.847 4.640 -0.055 0.000 0.242 67 D C -0.343 175.927 176.300 -0.050 0.000 1.132 67 D CA -0.239 53.810 54.000 0.082 0.000 0.907 67 D CB 0.652 41.591 40.800 0.232 0.000 1.195 67 D HN 0.076 nan 8.370 nan 0.000 0.429 68 L N 1.424 122.596 121.223 -0.084 0.000 2.309 68 L HA 0.373 4.680 4.340 -0.055 0.000 0.282 68 L C -0.249 176.426 176.870 -0.326 0.000 1.036 68 L CA -0.823 53.919 54.840 -0.165 0.000 0.806 68 L CB 1.707 43.718 42.059 -0.079 0.000 1.220 68 L HN 0.087 nan 8.230 nan 0.000 0.429 69 V N 2.071 121.744 119.914 -0.402 0.000 2.495 69 V HA 0.491 4.577 4.120 -0.055 0.000 0.298 69 V C 0.052 175.995 176.094 -0.251 0.000 1.031 69 V CA -0.661 61.319 62.300 -0.533 0.000 0.871 69 V CB 2.077 33.477 31.823 -0.705 0.000 0.988 69 V HN 0.785 nan 8.190 nan 0.000 0.432 70 T N 6.228 120.687 114.554 -0.159 0.000 2.771 70 T HA 0.467 4.784 4.350 -0.055 0.000 0.291 70 T C 0.039 174.698 174.700 -0.069 0.000 0.954 70 T CA -0.263 61.786 62.100 -0.084 0.000 1.045 70 T CB 0.422 69.267 68.868 -0.037 0.000 0.917 70 T HN 0.295 nan 8.240 nan 0.000 0.484 71 I N 3.437 123.969 120.570 -0.063 0.000 2.496 71 I HA 0.407 4.544 4.170 -0.055 0.000 0.285 71 I C 1.064 177.166 176.117 -0.025 0.000 1.080 71 I CA -0.019 61.254 61.300 -0.044 0.000 1.404 71 I CB 0.284 38.259 38.000 -0.041 0.000 1.403 71 I HN 0.732 nan 8.210 nan 0.000 0.539 72 G N 5.896 114.687 108.800 -0.015 0.000 3.217 72 G HA2 0.328 4.255 3.960 -0.055 0.000 0.213 72 G HA3 0.328 4.255 3.960 -0.055 0.000 0.213 72 G C -0.045 174.854 174.900 -0.002 0.000 1.294 72 G CA -0.630 44.467 45.100 -0.006 0.000 0.987 72 G HN 0.650 nan 8.290 nan 0.000 0.584 92 K N 4.178 124.562 120.400 -0.025 0.000 2.138 92 K HA 0.653 4.940 4.320 -0.055 0.000 0.263 92 K C -2.394 174.190 176.600 -0.027 0.000 0.965 92 K CA -1.808 54.466 56.287 -0.021 0.000 0.868 92 K CB 1.275 33.762 32.500 -0.022 0.000 1.083 92 K HN 0.197 nan 8.250 nan 0.000 0.443 93 P HA -0.164 nan 4.420 nan 0.000 0.261 93 P C 0.537 177.822 177.300 -0.025 0.000 1.158 93 P CA 1.362 64.450 63.100 -0.019 0.000 0.758 93 P CB 0.265 31.958 31.700 -0.012 0.000 0.763 94 G N 1.814 110.597 108.800 -0.028 0.000 2.179 94 G HA2 -0.280 3.647 3.960 -0.055 0.000 0.260 94 G HA3 -0.280 3.647 3.960 -0.055 0.000 0.260 94 G C 0.248 175.124 174.900 -0.040 0.000 0.977 94 G CA 0.428 45.511 45.100 -0.029 0.000 0.641 94 G HN 0.642 nan 8.290 nan 0.000 0.533 95 M N -0.775 118.794 119.600 -0.051 0.000 2.227 95 M HA 0.702 5.149 4.480 -0.055 0.000 0.316 95 M C 0.027 176.281 176.300 -0.077 0.000 1.144 95 M CA -0.159 55.102 55.300 -0.066 0.000 1.121 95 M CB 0.682 33.233 32.600 -0.081 0.000 1.440 95 M HN 0.054 nan 8.290 nan 0.000 0.473 96 Q N 1.387 121.137 119.800 -0.084 0.000 2.333 96 Q HA 0.630 4.936 4.340 -0.055 0.000 0.268 96 Q C -1.612 174.320 176.000 -0.113 0.000 1.007 96 Q CA -0.748 54.998 55.803 -0.095 0.000 0.810 96 Q CB 2.624 31.317 28.738 -0.075 0.000 1.264 96 Q HN 0.673 nan 8.270 nan 0.000 0.452 97 V N 4.141 123.973 119.914 -0.136 0.000 2.531 97 V HA 0.407 4.494 4.120 -0.055 0.000 0.301 97 V C -2.279 173.732 176.094 -0.138 0.000 1.034 97 V CA -2.170 60.051 62.300 -0.132 0.000 0.865 97 V CB 1.594 33.342 31.823 -0.126 0.000 0.995 97 V HN 0.685 nan 8.190 nan 0.000 0.424 98 P HA 0.087 nan 4.420 nan 0.000 0.268 98 P C 1.073 178.327 177.300 -0.077 0.000 1.208 98 P CA 0.164 63.218 63.100 -0.076 0.000 0.777 98 P CB 0.960 32.646 31.700 -0.023 0.000 0.875 99 V N 1.958 121.821 119.914 -0.084 0.000 2.407 99 V HA -0.261 3.826 4.120 -0.055 0.000 0.248 99 V C 2.559 178.660 176.094 0.012 0.000 1.055 99 V CA 2.758 65.028 62.300 -0.050 0.000 1.049 99 V CB -1.577 30.277 31.823 0.052 0.000 0.662 99 V HN 0.697 nan 8.190 nan 0.000 0.455 100 S N -0.045 115.671 115.700 0.026 0.000 2.370 100 S HA -0.340 4.097 4.470 -0.055 0.000 0.226 100 S C 1.889 176.499 174.600 0.017 0.000 1.033 100 S CA 1.759 59.970 58.200 0.017 0.000 1.011 100 S CB -0.551 62.667 63.200 0.030 0.000 0.852 100 S HN 0.699 nan 8.310 nan 0.000 0.457 101 Q N 0.744 120.598 119.800 0.090 0.000 2.119 101 Q HA 0.107 4.414 4.340 -0.055 0.000 0.201 101 Q C 2.348 178.486 176.000 0.231 0.000 0.972 101 Q CA 1.193 57.144 55.803 0.247 0.000 0.847 101 Q CB -0.380 28.544 28.738 0.309 0.000 0.903 101 Q HN 0.566 nan 8.270 nan 0.000 0.433 102 L N 0.571 121.865 121.223 0.118 0.000 2.109 102 L HA -0.119 4.188 4.340 -0.055 0.000 0.207 102 L C 2.436 179.274 176.870 -0.052 0.000 1.086 102 L CA 0.797 55.684 54.840 0.079 0.000 0.760 102 L CB -0.456 41.605 42.059 0.003 0.000 0.910 102 L HN 0.320 nan 8.230 nan 0.000 0.437 103 I N -3.014 117.506 120.570 -0.084 0.000 2.617 103 I HA -0.147 3.990 4.170 -0.055 0.000 0.256 103 I C 2.545 178.477 176.117 -0.308 0.000 1.167 103 I CA 0.900 62.116 61.300 -0.140 0.000 1.469 103 I CB -0.329 37.628 38.000 -0.071 0.000 1.098 103 I HN 0.088 nan 8.210 nan 0.000 0.436 104 R N 1.151 121.387 120.500 -0.439 0.000 2.075 104 R HA -0.153 4.154 4.340 -0.055 0.000 0.232 104 R C 1.978 177.664 176.300 -1.022 0.000 1.126 104 R CA 1.983 57.554 56.100 -0.882 0.000 0.963 104 R CB -0.444 29.118 30.300 -1.229 0.000 0.858 104 R HN 0.396 nan 8.270 nan 0.000 0.435 105 D N 0.634 120.601 120.400 -0.722 0.000 2.104 105 D HA -0.141 4.466 4.640 -0.055 0.000 0.194 105 D C 1.731 177.865 176.300 -0.278 0.000 0.994 105 D CA 1.240 54.995 54.000 -0.408 0.000 0.830 105 D CB 0.012 40.564 40.800 -0.414 0.000 0.959 105 D HN 0.116 nan 8.370 nan 0.000 0.452 106 I N 0.205 120.636 120.570 -0.230 0.000 2.113 106 I HA -0.273 3.864 4.170 -0.055 0.000 0.238 106 I C 1.993 178.010 176.117 -0.167 0.000 1.070 106 I CA 0.993 62.203 61.300 -0.150 0.000 1.332 106 I CB -0.395 37.544 38.000 -0.103 0.000 1.044 106 I HN 0.051 nan 8.210 nan 0.000 0.402 107 N N 0.767 119.292 118.700 -0.290 0.000 2.106 107 N HA -0.117 4.590 4.740 -0.055 0.000 0.188 107 N C 1.730 177.060 175.510 -0.299 0.000 1.029 107 N CA 1.318 54.114 53.050 -0.423 0.000 0.848 107 N CB -0.421 37.556 38.487 -0.850 0.000 1.007 107 N HN 0.161 nan 8.380 nan 0.000 0.423 108 L N 0.028 121.084 121.223 -0.280 0.000 2.162 108 L HA 0.045 4.351 4.340 -0.055 0.000 0.205 108 L C 2.038 178.910 176.870 0.002 0.000 1.086 108 L CA 1.292 56.066 54.840 -0.110 0.000 0.778 108 L CB -0.274 41.714 42.059 -0.118 0.000 0.928 108 L HN 0.083 nan 8.230 nan 0.000 0.446 109 Q N -1.631 118.150 119.800 -0.031 0.000 2.316 109 Q HA 0.167 4.474 4.340 -0.055 0.000 0.235 109 Q C 0.769 176.763 176.000 -0.010 0.000 0.863 109 Q CA 0.361 56.169 55.803 0.008 0.000 0.939 109 Q CB 0.752 29.491 28.738 0.002 0.000 1.108 109 Q HN 0.216 nan 8.270 nan 0.000 0.522 110 S N -0.246 115.437 115.700 -0.029 0.000 3.587 110 S HA -0.175 4.262 4.470 -0.055 0.000 0.337 110 S C 0.319 174.903 174.600 -0.025 0.000 1.119 110 S CA 0.319 58.513 58.200 -0.010 0.000 0.976 110 S CB -1.731 61.487 63.200 0.029 0.000 0.922 110 S HN 0.665 nan 8.310 nan 0.000 0.503 111 G N 1.058 109.820 108.800 -0.063 0.000 2.340 111 G HA2 0.248 4.175 3.960 -0.055 0.000 0.245 111 G HA3 0.248 4.175 3.960 -0.055 0.000 0.245 111 G C 0.763 175.643 174.900 -0.034 0.000 1.294 111 G CA -0.348 44.714 45.100 -0.062 0.000 0.896 111 G HN 0.441 nan 8.290 nan 0.000 0.522 112 N N 1.963 120.644 118.700 -0.032 0.000 2.300 112 N HA -0.089 4.618 4.740 -0.055 0.000 0.179 112 N C 1.434 176.942 175.510 -0.003 0.000 1.016 112 N CA 0.730 53.760 53.050 -0.033 0.000 0.876 112 N CB 0.133 38.533 38.487 -0.144 0.000 0.979 112 N HN 0.514 nan 8.380 nan 0.000 0.432 113 D N 1.478 121.876 120.400 -0.003 0.000 2.078 113 D HA -0.070 4.536 4.640 -0.055 0.000 0.193 113 D C 1.876 178.187 176.300 0.018 0.000 0.990 113 D CA 1.273 55.284 54.000 0.019 0.000 0.827 113 D CB -0.426 40.403 40.800 0.048 0.000 0.975 113 D HN 0.179 nan 8.370 nan 0.000 0.451 114 A N 0.268 123.101 122.820 0.022 0.000 1.978 114 A HA -0.213 4.073 4.320 -0.055 0.000 0.220 114 A C 2.515 180.071 177.584 -0.047 0.000 1.170 114 A CA 1.436 53.476 52.037 0.005 0.000 0.636 114 A CB -0.942 18.063 19.000 0.008 0.000 0.810 114 A HN 0.372 nan 8.150 nan 0.000 0.448 115 C N -1.556 117.715 119.300 -0.049 0.000 2.446 115 C HA -0.030 4.397 4.460 -0.055 0.000 0.277 115 C C 2.712 177.601 174.990 -0.168 0.000 1.275 115 C CA 0.990 59.944 59.018 -0.107 0.000 1.727 115 C CB -1.140 26.575 27.740 -0.042 0.000 2.010 115 C HN 0.477 nan 8.230 nan 0.000 0.486 116 V N 1.268 121.142 119.914 -0.067 0.000 2.453 116 V HA -0.129 3.957 4.120 -0.055 0.000 0.247 116 V C 2.674 178.715 176.094 -0.088 0.000 1.048 116 V CA 2.049 64.307 62.300 -0.070 0.000 1.049 116 V CB -1.173 30.660 31.823 0.016 0.000 0.672 116 V HN 0.574 nan 8.190 nan 0.000 0.457 117 A N -0.540 122.239 122.820 -0.069 0.000 1.930 117 A HA -0.156 4.131 4.320 -0.055 0.000 0.217 117 A C 2.212 179.741 177.584 -0.091 0.000 1.175 117 A CA 1.686 53.681 52.037 -0.069 0.000 0.627 117 A CB -0.365 18.598 19.000 -0.062 0.000 0.815 117 A HN 0.392 nan 8.150 nan 0.000 0.443 118 M N -0.619 118.902 119.600 -0.133 0.000 2.236 118 M HA 0.026 4.473 4.480 -0.055 0.000 0.266 118 M C 2.519 178.703 176.300 -0.194 0.000 1.070 118 M CA 1.344 56.563 55.300 -0.135 0.000 1.137 118 M CB -1.471 31.054 32.600 -0.125 0.000 1.378 118 M HN 0.464 nan 8.290 nan 0.000 0.426 119 A N 0.837 123.408 122.820 -0.414 0.000 1.883 119 A HA -0.193 4.094 4.320 -0.055 0.000 0.217 119 A C 1.857 179.403 177.584 -0.064 0.000 1.186 119 A CA 2.006 53.707 52.037 -0.560 0.000 0.624 119 A CB -0.751 17.883 19.000 -0.611 0.000 0.822 119 A HN 0.418 nan 8.150 nan 0.000 0.444 120 D N -1.122 119.255 120.400 -0.039 0.000 2.117 120 D HA -0.134 4.473 4.640 -0.055 0.000 0.197 120 D C 1.627 177.977 176.300 0.084 0.000 0.987 120 D CA 1.194 55.215 54.000 0.035 0.000 0.829 120 D CB -0.492 40.325 40.800 0.030 0.000 0.961 120 D HN 0.443 nan 8.370 nan 0.000 0.460 121 F N 1.674 121.563 119.950 -0.102 0.000 2.126 121 F HA -0.151 4.334 4.527 -0.069 0.000 0.299 121 F C 2.201 177.937 175.800 -0.106 0.000 1.096 121 F CA 1.516 59.429 58.000 -0.145 0.000 1.255 121 F CB -0.190 38.643 39.000 -0.277 0.000 0.997 121 F HN -0.062 nan 8.300 nan 0.000 0.479 122 A N -0.797 122.033 122.820 0.018 0.000 1.943 122 A HA 0.393 4.680 4.320 -0.055 0.000 0.213 122 A C 1.996 179.671 177.584 0.152 0.000 1.181 122 A CA 1.027 53.127 52.037 0.105 0.000 0.653 122 A CB -0.951 18.313 19.000 0.440 0.000 0.833 122 A HN 0.397 nan 8.150 nan 0.000 0.451 123 A N -2.783 120.158 122.820 0.202 0.000 2.469 123 A HA 0.484 4.771 4.320 -0.055 0.000 0.245 123 A C 1.652 179.295 177.584 0.098 0.000 1.221 123 A CA 0.971 53.113 52.037 0.175 0.000 0.946 123 A CB -0.180 18.995 19.000 0.291 0.000 1.049 123 A HN 1.764 nan 8.150 nan 0.000 0.529 124 G N -0.238 108.603 108.800 0.068 0.000 2.383 124 G HA2 -0.189 3.737 3.960 -0.055 0.000 0.229 124 G HA3 -0.189 3.737 3.960 -0.055 0.000 0.229 124 G C 0.496 175.426 174.900 0.050 0.000 1.089 124 G CA 0.708 45.834 45.100 0.043 0.000 0.640 124 G HN 2.079 nan 8.290 nan 0.000 0.510 125 S N -1.334 114.408 115.700 0.069 0.000 2.596 125 S HA 0.660 5.097 4.470 -0.055 0.000 0.270 125 S C 0.400 175.050 174.600 0.083 0.000 1.155 125 S CA 0.460 58.696 58.200 0.059 0.000 0.827 125 S CB 1.673 64.901 63.200 0.047 0.000 1.130 125 S HN 0.258 nan 8.310 nan 0.000 0.467 126 Q N 0.453 120.282 119.800 0.049 0.000 2.061 126 Q HA -0.162 4.145 4.340 -0.055 0.000 0.204 126 Q C 0.959 177.013 176.000 0.090 0.000 0.984 126 Q CA 2.266 58.093 55.803 0.041 0.000 0.846 126 Q CB -0.267 28.469 28.738 -0.004 0.000 0.902 126 Q HN 0.725 nan 8.270 nan 0.000 0.421 127 D N -0.073 120.368 120.400 0.069 0.000 2.117 127 D HA -0.136 4.471 4.640 -0.055 0.000 0.197 127 D C 1.689 178.038 176.300 0.082 0.000 0.987 127 D CA 1.248 55.288 54.000 0.066 0.000 0.829 127 D CB -0.030 40.799 40.800 0.048 0.000 0.961 127 D HN 0.258 nan 8.370 nan 0.000 0.460 128 A N 0.460 123.335 122.820 0.092 0.000 1.969 128 A HA -0.130 4.157 4.320 -0.055 0.000 0.218 128 A C 1.965 179.613 177.584 0.106 0.000 1.169 128 A CA 0.634 52.719 52.037 0.080 0.000 0.635 128 A CB -0.746 18.297 19.000 0.072 0.000 0.810 128 A HN 0.177 nan 8.150 nan 0.000 0.445 129 F N 0.388 120.347 119.950 0.014 0.000 2.128 129 F HA -0.108 4.379 4.527 -0.067 0.000 0.295 129 F C 2.264 178.070 175.800 0.010 0.000 1.100 129 F CA 1.756 59.768 58.000 0.020 0.000 1.260 129 F CB -0.158 38.847 39.000 0.009 0.000 1.009 129 F HN 0.026 nan 8.300 nan 0.000 0.476 130 V N 0.272 120.315 119.914 0.216 0.000 2.332 130 V HA -0.281 3.806 4.120 -0.055 0.000 0.248 130 V C 2.738 178.851 176.094 0.032 0.000 1.055 130 V CA 1.963 64.325 62.300 0.103 0.000 1.038 130 V CB -1.682 30.182 31.823 0.069 0.000 0.651 130 V HN 0.545 nan 8.190 nan 0.000 0.450 131 G N -0.504 108.311 108.800 0.026 0.000 2.442 131 G HA2 -0.222 3.705 3.960 -0.055 0.000 0.219 131 G HA3 -0.222 3.705 3.960 -0.055 0.000 0.219 131 G C 1.595 176.476 174.900 -0.031 0.000 1.141 131 G CA 0.921 46.022 45.100 0.002 0.000 0.763 131 G HN 0.473 nan 8.290 nan 0.000 0.554 132 L N -0.440 120.739 121.223 -0.073 0.000 2.109 132 L HA 0.039 4.345 4.340 -0.055 0.000 0.207 132 L C 3.073 179.960 176.870 0.028 0.000 1.086 132 L CA 0.648 55.435 54.840 -0.089 0.000 0.760 132 L CB -0.270 41.677 42.059 -0.187 0.000 0.910 132 L HN 0.240 nan 8.230 nan 0.000 0.437 133 M N -0.355 119.226 119.600 -0.030 0.000 2.082 133 M HA -0.246 4.201 4.480 -0.055 0.000 0.258 133 M C 1.811 178.217 176.300 0.176 0.000 1.069 133 M CA 1.789 57.124 55.300 0.059 0.000 1.102 133 M CB -0.453 32.130 32.600 -0.027 0.000 1.336 133 M HN 0.260 nan 8.290 nan 0.000 0.404 134 N N -0.209 118.554 118.700 0.105 0.000 2.457 134 N HA -0.051 4.655 4.740 -0.055 0.000 0.180 134 N C 1.788 177.321 175.510 0.039 0.000 1.050 134 N CA 1.507 54.600 53.050 0.071 0.000 0.906 134 N CB -0.210 38.270 38.487 -0.013 0.000 0.968 134 N HN 0.411 nan 8.380 nan 0.000 0.445 135 S N -0.832 114.861 115.700 -0.013 0.000 2.446 135 S HA 0.009 4.446 4.470 -0.055 0.000 0.225 135 S C 1.755 176.282 174.600 -0.123 0.000 1.016 135 S CA 0.122 58.266 58.200 -0.094 0.000 0.943 135 S CB -0.392 62.712 63.200 -0.159 0.000 0.786 135 S HN 0.179 nan 8.310 nan 0.000 0.508 136 Y N 1.826 122.149 120.300 0.040 0.000 2.314 136 Y HA 0.098 4.625 4.550 -0.038 0.000 0.293 136 Y C 2.635 178.557 175.900 0.037 0.000 1.129 136 Y CA 0.400 58.545 58.100 0.074 0.000 1.201 136 Y CB -0.564 37.993 38.460 0.161 0.000 0.999 136 Y HN 0.140 nan 8.280 nan 0.000 0.541 137 V N 0.200 120.224 119.914 0.184 0.000 2.343 137 V HA -0.336 3.751 4.120 -0.055 0.000 0.247 137 V C 1.641 177.771 176.094 0.059 0.000 1.051 137 V CA 2.349 64.713 62.300 0.107 0.000 1.036 137 V CB -0.591 31.283 31.823 0.086 0.000 0.654 137 V HN 0.432 nan 8.190 nan 0.000 0.451 138 N N -0.170 118.553 118.700 0.040 0.000 2.331 138 N HA -0.018 4.689 4.740 -0.055 0.000 0.180 138 N C 1.747 177.267 175.510 0.016 0.000 1.019 138 N CA 1.092 54.153 53.050 0.019 0.000 0.881 138 N CB -0.280 38.209 38.487 0.004 0.000 0.972 138 N HN 0.469 nan 8.380 nan 0.000 0.435 139 A N 0.365 123.199 122.820 0.023 0.000 1.968 139 A HA 0.010 4.297 4.320 -0.055 0.000 0.217 139 A C 1.903 179.525 177.584 0.063 0.000 1.169 139 A CA 0.811 52.870 52.037 0.037 0.000 0.638 139 A CB -0.437 18.584 19.000 0.035 0.000 0.812 139 A HN 0.207 nan 8.150 nan 0.000 0.446 140 L N -1.492 119.772 121.223 0.068 0.000 2.395 140 L HA 0.109 4.416 4.340 -0.055 0.000 0.218 140 L C 1.808 178.685 176.870 0.012 0.000 1.130 140 L CA 0.693 55.552 54.840 0.031 0.000 0.826 140 L CB -0.285 41.766 42.059 -0.014 0.000 0.941 140 L HN 0.593 nan 8.230 nan 0.000 0.451 141 G N 0.249 109.057 108.800 0.014 0.000 2.157 141 G HA2 -0.252 3.674 3.960 -0.055 0.000 0.248 141 G HA3 -0.252 3.674 3.960 -0.055 0.000 0.248 141 G C 0.257 175.159 174.900 0.004 0.000 0.979 141 G CA -0.342 44.762 45.100 0.006 0.000 0.650 141 G HN 0.201 nan 8.290 nan 0.000 0.529 142 L N -0.173 121.054 121.223 0.006 0.000 2.462 142 L HA 0.301 4.607 4.340 -0.055 0.000 0.272 142 L C 1.528 178.406 176.870 0.014 0.000 1.166 142 L CA 0.339 55.181 54.840 0.005 0.000 0.880 142 L CB 0.708 42.768 42.059 0.003 0.000 1.142 142 L HN 0.104 nan 8.230 nan 0.000 0.473 143 K N 1.580 121.989 120.400 0.014 0.000 2.353 143 K HA 0.150 4.436 4.320 -0.055 0.000 0.195 143 K C 0.488 177.114 176.600 0.044 0.000 1.031 143 K CA 0.101 56.402 56.287 0.022 0.000 1.079 143 K CB 0.449 32.952 32.500 0.006 0.000 0.857 143 K HN 0.515 nan 8.250 nan 0.000 0.535 144 N N 0.525 119.260 118.700 0.059 0.000 2.377 144 N HA 0.082 4.788 4.740 -0.055 0.000 0.259 144 N C -1.014 174.627 175.510 0.219 0.000 1.332 144 N CA 0.133 53.256 53.050 0.121 0.000 0.877 144 N CB 1.732 40.248 38.487 0.048 0.000 1.299 144 N HN -0.100 nan 8.380 nan 0.000 0.501 145 T N -0.030 114.567 114.554 0.072 0.000 2.885 145 T HA 0.328 4.645 4.350 -0.055 0.000 0.285 145 T C -1.013 173.438 174.700 -0.415 0.000 1.019 145 T CA -0.303 61.669 62.100 -0.212 0.000 1.010 145 T CB 2.376 71.093 68.868 -0.251 0.000 1.022 145 T HN 0.136 nan 8.240 nan 0.000 0.466 146 H N 1.994 120.436 119.070 -1.048 0.000 3.137 146 H HA 0.376 4.900 4.556 -0.053 0.000 0.336 146 H C -1.989 172.799 175.328 -0.900 0.000 1.055 146 H CA -0.508 55.008 56.048 -0.887 0.000 1.349 146 H CB 0.829 30.109 29.762 -0.803 0.000 1.939 146 H HN 0.452 nan 8.280 nan 0.000 0.487 147 F N 2.138 121.658 119.950 -0.717 0.000 2.541 147 F HA 0.365 4.862 4.527 -0.050 0.000 0.331 147 F C 1.407 176.971 175.800 -0.393 0.000 1.057 147 F CA -0.331 57.434 58.000 -0.393 0.000 0.975 147 F CB 1.922 40.788 39.000 -0.223 0.000 1.246 147 F HN 0.566 nan 8.300 nan 0.000 0.484 148 Q N -0.706 119.130 119.800 0.061 0.000 2.360 148 Q HA 0.151 4.458 4.340 -0.055 0.000 0.261 148 Q C -0.166 175.847 176.000 0.023 0.000 0.802 148 Q CA 0.264 56.096 55.803 0.048 0.000 0.983 148 Q CB 1.501 30.294 28.738 0.093 0.000 1.211 148 Q HN 0.838 nan 8.270 nan 0.000 0.523 149 T N -3.064 111.488 114.554 -0.003 0.000 2.887 149 T HA 0.343 4.660 4.350 -0.055 0.000 0.292 149 T C 0.938 175.510 174.700 -0.213 0.000 1.087 149 T CA -0.268 61.732 62.100 -0.166 0.000 1.009 149 T CB 1.464 70.148 68.868 -0.307 0.000 1.203 149 T HN -0.061 nan 8.240 nan 0.000 0.518 150 V N -0.556 119.137 119.914 -0.368 0.000 2.871 150 V HA 0.041 4.128 4.120 -0.055 0.000 0.256 150 V C 1.879 177.854 176.094 -0.198 0.000 1.082 150 V CA 1.702 63.854 62.300 -0.247 0.000 1.105 150 V CB -1.561 30.072 31.823 -0.316 0.000 0.713 150 V HN 1.051 nan 8.190 nan 0.000 0.473 151 H N -0.825 118.226 119.070 -0.031 0.000 2.885 151 H HA 0.403 4.926 4.556 -0.056 0.000 0.260 151 H C 1.780 177.114 175.328 0.011 0.000 0.985 151 H CA 0.508 56.543 56.048 -0.022 0.000 1.210 151 H CB 0.644 30.390 29.762 -0.026 0.000 1.466 151 H HN 0.584 nan 8.280 nan 0.000 0.493 152 G N 2.126 111.074 108.800 0.247 0.000 2.155 152 G HA2 -0.317 3.610 3.960 -0.055 0.000 0.257 152 G HA3 -0.317 3.610 3.960 -0.055 0.000 0.257 152 G C 0.988 176.014 174.900 0.209 0.000 0.983 152 G CA 0.539 45.771 45.100 0.220 0.000 0.676 152 G HN 0.426 nan 8.290 nan 0.000 0.528 153 L N 0.152 121.529 121.223 0.257 0.000 2.083 153 L HA 0.013 4.320 4.340 -0.055 0.000 0.209 153 L C 0.825 177.731 176.870 0.060 0.000 1.083 153 L CA 1.236 56.116 54.840 0.066 0.000 0.752 153 L CB -0.279 41.724 42.059 -0.093 0.000 0.899 153 L HN 0.223 nan 8.230 nan 0.000 0.433 154 D N 0.454 120.924 120.400 0.118 0.000 2.349 154 D HA 0.091 4.698 4.640 -0.055 0.000 0.266 154 D C 1.007 177.354 176.300 0.078 0.000 1.293 154 D CA 0.511 54.565 54.000 0.090 0.000 0.926 154 D CB 1.400 42.261 40.800 0.101 0.000 1.090 154 D HN 0.132 nan 8.370 nan 0.000 0.502 155 A N 3.633 126.481 122.820 0.047 0.000 1.865 155 A HA -0.191 4.096 4.320 -0.055 0.000 0.217 155 A C 0.986 178.599 177.584 0.049 0.000 1.191 155 A CA 1.078 53.134 52.037 0.032 0.000 0.623 155 A CB -0.366 18.638 19.000 0.008 0.000 0.826 155 A HN 0.482 nan 8.150 nan 0.000 0.444 156 D N -2.632 117.799 120.400 0.051 0.000 2.352 156 D HA 0.376 4.983 4.640 -0.055 0.000 0.238 156 D C 1.590 177.942 176.300 0.086 0.000 1.286 156 D CA 1.516 55.553 54.000 0.063 0.000 0.923 156 D CB 0.060 40.894 40.800 0.056 0.000 1.146 156 D HN 0.441 nan 8.370 nan 0.000 0.471 157 G N -0.180 108.678 108.800 0.098 0.000 2.445 157 G HA2 -0.404 3.523 3.960 -0.055 0.000 0.257 157 G HA3 -0.404 3.523 3.960 -0.055 0.000 0.257 157 G C 0.450 175.464 174.900 0.189 0.000 0.998 157 G CA 1.423 46.598 45.100 0.125 0.000 0.656 157 G HN 0.717 nan 8.290 nan 0.000 0.580 158 Q N 0.227 120.108 119.800 0.135 0.000 2.332 158 Q HA 0.478 4.785 4.340 -0.055 0.000 0.263 158 Q C -0.232 175.785 176.000 0.028 0.000 0.979 158 Q CA -0.336 55.482 55.803 0.026 0.000 0.885 158 Q CB 0.436 29.212 28.738 0.062 0.000 1.218 158 Q HN 0.889 nan 8.270 nan 0.000 0.405 159 Y N -0.157 120.108 120.300 -0.057 0.000 2.615 159 Y HA 0.812 5.330 4.550 -0.053 0.000 0.341 159 Y C -0.899 174.904 175.900 -0.163 0.000 1.089 159 Y CA -1.119 56.936 58.100 -0.076 0.000 1.049 159 Y CB 1.570 40.001 38.460 -0.048 0.000 1.296 159 Y HN 0.667 nan 8.280 nan 0.000 0.470 160 S N -0.004 115.769 115.700 0.121 0.000 2.790 160 S HA 0.850 5.287 4.470 -0.055 0.000 0.292 160 S C -1.476 173.171 174.600 0.079 0.000 1.197 160 S CA -0.202 58.028 58.200 0.050 0.000 0.851 160 S CB 1.194 64.396 63.200 0.004 0.000 1.217 160 S HN 1.415 nan 8.310 nan 0.000 0.526 161 S N 0.008 115.736 115.700 0.046 0.000 2.579 161 S HA 0.766 5.203 4.470 -0.055 0.000 0.272 161 S C 0.790 175.404 174.600 0.023 0.000 1.141 161 S CA -0.071 58.145 58.200 0.027 0.000 0.843 161 S CB 0.970 64.176 63.200 0.009 0.000 1.122 161 S HN 1.231 nan 8.310 nan 0.000 0.468 162 A N 1.615 124.443 122.820 0.014 0.000 1.908 162 A HA -0.106 4.181 4.320 -0.055 0.000 0.218 162 A C 2.179 179.765 177.584 0.003 0.000 1.181 162 A CA 1.846 53.893 52.037 0.016 0.000 0.627 162 A CB -0.931 18.073 19.000 0.006 0.000 0.818 162 A HN 0.907 nan 8.150 nan 0.000 0.445 163 R N -0.459 120.032 120.500 -0.015 0.000 2.070 163 R HA -0.183 4.124 4.340 -0.055 0.000 0.233 163 R C 1.531 177.825 176.300 -0.010 0.000 1.137 163 R CA 2.011 58.100 56.100 -0.019 0.000 0.945 163 R CB -0.419 29.862 30.300 -0.031 0.000 0.845 163 R HN 0.440 nan 8.270 nan 0.000 0.430 164 D N 0.002 120.401 120.400 -0.003 0.000 2.144 164 D HA -0.163 4.444 4.640 -0.055 0.000 0.199 164 D C 1.894 178.198 176.300 0.008 0.000 0.984 164 D CA 1.109 55.109 54.000 0.000 0.000 0.834 164 D CB -0.054 40.749 40.800 0.005 0.000 0.955 164 D HN 0.218 nan 8.370 nan 0.000 0.465 165 M N 0.224 119.838 119.600 0.022 0.000 2.175 165 M HA -0.017 4.430 4.480 -0.055 0.000 0.264 165 M C 2.172 178.479 176.300 0.012 0.000 1.063 165 M CA 0.748 56.069 55.300 0.034 0.000 1.119 165 M CB -0.790 31.843 32.600 0.054 0.000 1.377 165 M HN -0.005 nan 8.290 nan 0.000 0.415 166 A N -0.065 122.758 122.820 0.005 0.000 1.969 166 A HA -0.065 4.222 4.320 -0.055 0.000 0.218 166 A C 2.211 179.784 177.584 -0.018 0.000 1.169 166 A CA 1.000 53.035 52.037 -0.003 0.000 0.635 166 A CB -0.682 18.317 19.000 -0.000 0.000 0.810 166 A HN 0.467 nan 8.150 nan 0.000 0.445 167 L N -0.798 120.410 121.223 -0.025 0.000 2.179 167 L HA -0.044 4.263 4.340 -0.055 0.000 0.208 167 L C 2.311 179.139 176.870 -0.070 0.000 1.096 167 L CA 0.666 55.482 54.840 -0.040 0.000 0.779 167 L CB -0.363 41.673 42.059 -0.038 0.000 0.922 167 L HN 0.347 nan 8.230 nan 0.000 0.443 168 I N -0.122 120.403 120.570 -0.075 0.000 2.252 168 I HA -0.183 3.954 4.170 -0.055 0.000 0.245 168 I C 2.614 178.665 176.117 -0.110 0.000 1.102 168 I CA 1.349 62.570 61.300 -0.131 0.000 1.385 168 I CB -0.711 37.246 38.000 -0.071 0.000 1.064 168 I HN 0.256 nan 8.210 nan 0.000 0.414 169 G N -0.075 108.687 108.800 -0.063 0.000 2.440 169 G HA2 -0.326 3.601 3.960 -0.055 0.000 0.218 169 G HA3 -0.326 3.601 3.960 -0.055 0.000 0.218 169 G C 1.561 176.405 174.900 -0.093 0.000 1.154 169 G CA 0.763 45.820 45.100 -0.071 0.000 0.767 169 G HN 0.423 nan 8.290 nan 0.000 0.552 170 Q N 0.154 119.929 119.800 -0.042 0.000 2.079 170 Q HA 0.034 4.341 4.340 -0.055 0.000 0.200 170 Q C 2.768 178.802 176.000 0.058 0.000 0.974 170 Q CA 1.422 57.254 55.803 0.049 0.000 0.840 170 Q CB -0.283 28.489 28.738 0.058 0.000 0.898 170 Q HN 0.403 nan 8.270 nan 0.000 0.430 171 A N 0.947 123.761 122.820 -0.009 0.000 1.930 171 A HA -0.113 4.174 4.320 -0.055 0.000 0.217 171 A C 2.074 179.759 177.584 0.169 0.000 1.175 171 A CA 0.797 52.851 52.037 0.029 0.000 0.627 171 A CB -0.646 18.252 19.000 -0.169 0.000 0.815 171 A HN 0.445 nan 8.150 nan 0.000 0.443 172 L N -0.403 120.889 121.223 0.114 0.000 1.956 172 L HA -0.257 4.050 4.340 -0.055 0.000 0.216 172 L C 2.564 179.472 176.870 0.064 0.000 1.073 172 L CA 1.953 56.915 54.840 0.204 0.000 0.762 172 L CB -0.532 41.616 42.059 0.148 0.000 0.889 172 L HN 0.417 nan 8.230 nan 0.000 0.433 173 I N -1.148 119.284 120.570 -0.231 0.000 2.208 173 I HA -0.324 3.812 4.170 -0.055 0.000 0.245 173 I C 2.843 178.888 176.117 -0.119 0.000 1.097 173 I CA 1.236 62.243 61.300 -0.488 0.000 1.363 173 I CB -0.441 37.011 38.000 -0.912 0.000 1.051 173 I HN 0.299 nan 8.210 nan 0.000 0.413 174 R N 0.985 121.533 120.500 0.080 0.000 2.055 174 R HA -0.141 4.166 4.340 -0.055 0.000 0.228 174 R C 1.888 178.248 176.300 0.099 0.000 1.143 174 R CA 1.935 58.129 56.100 0.155 0.000 0.945 174 R CB -0.183 30.217 30.300 0.166 0.000 0.841 174 R HN 0.272 nan 8.270 nan 0.000 0.429 175 D N 0.230 120.701 120.400 0.119 0.000 2.149 175 D HA -0.085 4.522 4.640 -0.055 0.000 0.201 175 D C 0.877 177.186 176.300 0.015 0.000 0.972 175 D CA 1.147 55.197 54.000 0.084 0.000 0.835 175 D CB 0.162 41.057 40.800 0.159 0.000 0.966 175 D HN 0.243 nan 8.370 nan 0.000 0.476 176 V N -1.478 118.452 119.914 0.026 0.000 2.320 176 V HA 0.294 4.380 4.120 -0.055 0.000 0.257 176 V C -2.172 173.969 176.094 0.078 0.000 0.996 176 V CA -1.323 60.978 62.300 0.001 0.000 0.928 176 V CB 1.473 33.251 31.823 -0.076 0.000 1.169 176 V HN -0.179 nan 8.190 nan 0.000 0.475 177 P HA -0.067 nan 4.420 nan 0.000 0.220 177 P C 1.001 178.366 177.300 0.109 0.000 1.148 177 P CA 1.242 64.406 63.100 0.106 0.000 0.803 177 P CB 0.308 32.047 31.700 0.065 0.000 0.782 178 N N 0.021 118.755 118.700 0.057 0.000 2.270 178 N HA -0.121 4.586 4.740 -0.055 0.000 0.181 178 N C 1.818 177.353 175.510 0.041 0.000 1.016 178 N CA 0.914 53.985 53.050 0.034 0.000 0.870 178 N CB -0.642 37.847 38.487 0.004 0.000 0.979 178 N HN 0.166 nan 8.380 nan 0.000 0.431 179 E N 0.417 120.654 120.200 0.063 0.000 2.047 179 E HA -0.135 4.182 4.350 -0.055 0.000 0.191 179 E C 1.749 178.456 176.600 0.179 0.000 0.987 179 E CA 0.857 57.309 56.400 0.086 0.000 0.799 179 E CB -0.495 29.264 29.700 0.098 0.000 0.752 179 E HN 0.378 nan 8.360 nan 0.000 0.449 180 Y N 0.969 121.362 120.300 0.154 0.000 2.256 180 Y HA -0.221 4.284 4.550 -0.076 0.000 0.288 180 Y C 2.340 178.354 175.900 0.189 0.000 1.155 180 Y CA 1.947 60.175 58.100 0.214 0.000 1.203 180 Y CB -0.461 38.030 38.460 0.052 0.000 0.980 180 Y HN 0.209 nan 8.280 nan 0.000 0.530 181 S N -0.666 115.062 115.700 0.046 0.000 2.447 181 S HA -0.170 4.267 4.470 -0.055 0.000 0.233 181 S C 1.866 176.391 174.600 -0.125 0.000 1.006 181 S CA 1.349 59.521 58.200 -0.047 0.000 0.957 181 S CB -0.948 62.258 63.200 0.012 0.000 0.773 181 S HN 0.550 nan 8.310 nan 0.000 0.507 182 I N -0.028 120.452 120.570 -0.151 0.000 2.546 182 I HA -0.075 4.062 4.170 -0.055 0.000 0.255 182 I C 1.676 177.601 176.117 -0.320 0.000 1.163 182 I CA 0.955 62.108 61.300 -0.245 0.000 1.457 182 I CB -0.376 37.433 38.000 -0.318 0.000 1.092 182 I HN 0.248 nan 8.210 nan 0.000 0.434 183 Y N 1.514 121.614 120.300 -0.333 0.000 2.574 183 Y HA -0.171 4.336 4.550 -0.071 0.000 0.294 183 Y C 2.180 177.919 175.900 -0.268 0.000 1.142 183 Y CA 0.837 58.749 58.100 -0.314 0.000 1.314 183 Y CB -0.444 37.758 38.460 -0.430 0.000 0.991 183 Y HN 0.269 nan 8.280 nan 0.000 0.555 184 K N 0.243 120.558 120.400 -0.141 0.000 2.374 184 K HA 0.110 4.397 4.320 -0.055 0.000 0.196 184 K C -0.292 176.213 176.600 -0.158 0.000 1.023 184 K CA 0.015 56.219 56.287 -0.139 0.000 1.103 184 K CB 0.069 32.492 32.500 -0.127 0.000 0.848 184 K HN 0.184 nan 8.250 nan 0.000 0.528 185 E N 1.868 121.981 120.200 -0.145 0.000 2.344 185 E HA 0.075 4.392 4.350 -0.055 0.000 0.270 185 E C 0.168 176.694 176.600 -0.124 0.000 1.021 185 E CA -0.165 56.162 56.400 -0.122 0.000 0.887 185 E CB 1.261 30.906 29.700 -0.092 0.000 0.997 185 E HN 0.137 nan 8.360 nan 0.000 0.429 186 K N 1.865 122.171 120.400 -0.156 0.000 2.243 186 K HA 0.000 4.287 4.320 -0.055 0.000 0.201 186 K C 0.367 177.013 176.600 0.076 0.000 1.051 186 K CA 0.758 56.916 56.287 -0.216 0.000 0.970 186 K CB 0.401 32.681 32.500 -0.367 0.000 0.755 186 K HN 0.489 nan 8.250 nan 0.000 0.465 187 E N -0.668 119.595 120.200 0.106 0.000 2.401 187 E HA 0.299 4.616 4.350 -0.055 0.000 0.280 187 E C -1.814 174.937 176.600 0.253 0.000 1.039 187 E CA -0.769 55.742 56.400 0.185 0.000 0.814 187 E CB 1.343 31.122 29.700 0.132 0.000 1.275 187 E HN -0.068 nan 8.360 nan 0.000 0.448 188 F N -0.716 119.246 119.950 0.021 0.000 2.713 188 F HA 0.610 5.112 4.527 -0.042 0.000 0.311 188 F C -1.350 174.483 175.800 0.055 0.000 1.141 188 F CA -0.764 57.250 58.000 0.022 0.000 0.939 188 F CB 1.352 40.354 39.000 0.004 0.000 1.325 188 F HN 0.202 nan 8.300 nan 0.000 0.453 189 T N 0.710 115.163 114.554 -0.168 0.000 2.770 189 T HA 0.502 4.818 4.350 -0.055 0.000 0.297 189 T C -0.974 173.594 174.700 -0.221 0.000 0.997 189 T CA -0.259 61.683 62.100 -0.263 0.000 0.949 189 T CB 0.307 69.129 68.868 -0.077 0.000 0.941 189 T HN 0.553 nan 8.240 nan 0.000 0.457 190 F N 4.755 124.342 119.950 -0.604 0.000 2.467 190 F HA 0.237 4.728 4.527 -0.059 0.000 0.362 190 F C 0.973 176.681 175.800 -0.154 0.000 1.090 190 F CA -1.060 56.776 58.000 -0.273 0.000 1.202 190 F CB -0.105 38.736 39.000 -0.266 0.000 1.113 190 F HN 0.732 nan 8.300 nan 0.000 0.541 191 N N 3.267 121.850 118.700 -0.195 0.000 2.701 191 N HA -0.242 4.465 4.740 -0.055 0.000 0.252 191 N C 1.069 176.522 175.510 -0.096 0.000 1.002 191 N CA 1.123 54.074 53.050 -0.166 0.000 0.758 191 N CB -1.681 36.678 38.487 -0.213 0.000 0.937 191 N HN 1.151 nan 8.380 nan 0.000 0.538 192 G N -1.706 107.052 108.800 -0.070 0.000 2.179 192 G HA2 -0.292 3.635 3.960 -0.055 0.000 0.260 192 G HA3 -0.292 3.635 3.960 -0.055 0.000 0.260 192 G C -0.115 174.755 174.900 -0.051 0.000 0.977 192 G CA 0.374 45.443 45.100 -0.052 0.000 0.641 192 G HN 0.468 nan 8.290 nan 0.000 0.533 193 I N 1.075 121.609 120.570 -0.059 0.000 2.330 193 I HA 0.410 4.547 4.170 -0.055 0.000 0.289 193 I C 0.834 176.890 176.117 -0.102 0.000 1.001 193 I CA -0.995 60.274 61.300 -0.052 0.000 1.193 193 I CB 1.154 39.144 38.000 -0.016 0.000 1.345 193 I HN 0.049 nan 8.210 nan 0.000 0.461 194 R N 4.978 125.425 120.500 -0.089 0.000 2.389 194 R HA 0.280 4.587 4.340 -0.055 0.000 0.295 194 R C -0.444 175.780 176.300 -0.127 0.000 1.075 194 R CA -0.316 55.716 56.100 -0.113 0.000 1.005 194 R CB 0.794 31.065 30.300 -0.048 0.000 0.987 194 R HN 0.487 nan 8.270 nan 0.000 0.452 195 Q N 3.289 122.960 119.800 -0.215 0.000 2.356 195 Q HA 0.368 4.675 4.340 -0.055 0.000 0.270 195 Q C -0.589 175.428 176.000 0.028 0.000 1.058 195 Q CA -0.680 55.030 55.803 -0.156 0.000 0.802 195 Q CB 2.547 31.075 28.738 -0.350 0.000 1.303 195 Q HN 0.480 nan 8.270 nan 0.000 0.444 196 L N 1.631 122.918 121.223 0.107 0.000 2.379 196 L HA 0.366 4.673 4.340 -0.055 0.000 0.269 196 L C 0.719 177.743 176.870 0.257 0.000 1.084 196 L CA -0.782 54.188 54.840 0.216 0.000 0.802 196 L CB 0.919 43.087 42.059 0.180 0.000 1.175 196 L HN 0.550 nan 8.230 nan 0.000 0.448 197 N N 1.519 120.414 118.700 0.325 0.000 2.492 197 N HA 0.028 4.735 4.740 -0.055 0.000 0.260 197 N C 0.576 176.262 175.510 0.293 0.000 1.215 197 N CA 0.259 53.461 53.050 0.255 0.000 0.923 197 N CB 0.961 39.561 38.487 0.190 0.000 1.092 197 N HN 0.494 nan 8.380 nan 0.000 0.448 198 R N 1.158 121.775 120.500 0.196 0.000 2.297 198 R HA 0.047 4.354 4.340 -0.055 0.000 0.197 198 R C 0.021 176.430 176.300 0.182 0.000 0.943 198 R CA -0.063 56.134 56.100 0.162 0.000 1.038 198 R CB -0.004 30.366 30.300 0.116 0.000 0.957 198 R HN 0.452 nan 8.270 nan 0.000 0.484 199 N N 0.951 119.793 118.700 0.236 0.000 2.508 199 N HA 0.003 4.709 4.740 -0.055 0.000 0.253 199 N C 0.915 176.627 175.510 0.337 0.000 1.145 199 N CA -0.085 53.096 53.050 0.219 0.000 0.973 199 N CB 0.982 39.573 38.487 0.174 0.000 1.305 199 N HN 0.162 nan 8.380 nan 0.000 0.506 200 G N 2.954 111.889 108.800 0.224 0.000 2.475 200 G HA2 -0.232 3.695 3.960 -0.055 0.000 0.220 200 G HA3 -0.232 3.695 3.960 -0.055 0.000 0.220 200 G C 1.416 176.499 174.900 0.305 0.000 1.125 200 G CA 0.482 45.711 45.100 0.216 0.000 0.755 200 G HN 0.620 nan 8.290 nan 0.000 0.565 201 L N -0.006 121.335 121.223 0.198 0.000 2.261 201 L HA -0.053 4.254 4.340 -0.055 0.000 0.216 201 L C 2.796 179.771 176.870 0.175 0.000 1.114 201 L CA 0.250 55.187 54.840 0.162 0.000 0.777 201 L CB -0.319 41.803 42.059 0.105 0.000 0.910 201 L HN 0.237 nan 8.230 nan 0.000 0.440 202 L N -1.286 120.050 121.223 0.188 0.000 2.079 202 L HA -0.245 4.062 4.340 -0.055 0.000 0.210 202 L C 2.152 179.019 176.870 -0.004 0.000 1.081 202 L CA 1.506 56.345 54.840 -0.002 0.000 0.752 202 L CB -0.470 41.429 42.059 -0.267 0.000 0.896 202 L HN 0.511 nan 8.230 nan 0.000 0.433 203 W N -0.386 120.924 121.300 0.017 0.000 3.180 203 W HA 0.010 4.639 4.660 -0.052 0.000 0.254 203 W C 0.761 177.287 176.519 0.013 0.000 1.318 203 W CA -0.386 56.968 57.345 0.014 0.000 1.608 203 W CB -0.121 29.347 29.460 0.013 0.000 1.124 203 W HN 0.112 nan 8.180 nan 0.000 0.694 204 D N 1.433 121.960 120.400 0.212 0.000 2.371 204 D HA -0.038 4.569 4.640 -0.055 0.000 0.256 204 D C 0.887 177.240 176.300 0.089 0.000 1.193 204 D CA 0.376 54.454 54.000 0.131 0.000 0.881 204 D CB 0.765 41.627 40.800 0.104 0.000 1.143 204 D HN -0.057 nan 8.370 nan 0.000 0.473 205 N N 1.958 120.702 118.700 0.074 0.000 2.463 205 N HA -0.118 4.589 4.740 -0.055 0.000 0.181 205 N C 1.495 177.024 175.510 0.032 0.000 1.078 205 N CA 0.155 53.233 53.050 0.047 0.000 0.902 205 N CB 0.253 38.766 38.487 0.044 0.000 0.970 205 N HN 0.298 nan 8.380 nan 0.000 0.451 206 S N -0.044 115.680 115.700 0.039 0.000 2.428 206 S HA 0.143 4.580 4.470 -0.055 0.000 0.230 206 S C 0.768 175.387 174.600 0.032 0.000 1.014 206 S CA 0.457 58.676 58.200 0.032 0.000 0.957 206 S CB 0.181 63.406 63.200 0.041 0.000 0.784 206 S HN 0.100 nan 8.310 nan 0.000 0.499 207 L N 1.186 122.437 121.223 0.047 0.000 2.279 207 L HA 0.523 4.829 4.340 -0.055 0.000 0.262 207 L C -0.525 176.365 176.870 0.032 0.000 1.019 207 L CA -0.962 53.912 54.840 0.056 0.000 0.823 207 L CB 1.280 43.408 42.059 0.115 0.000 1.358 207 L HN -0.061 nan 8.230 nan 0.000 0.432 208 N N 1.138 119.853 118.700 0.025 0.000 3.044 208 N HA 0.238 4.945 4.740 -0.055 0.000 0.254 208 N C -0.955 174.591 175.510 0.060 0.000 1.253 208 N CA -0.106 52.953 53.050 0.016 0.000 0.944 208 N CB 1.337 39.810 38.487 -0.023 0.000 1.217 208 N HN 0.123 nan 8.380 nan 0.000 0.498 209 V N 1.693 121.644 119.914 0.062 0.000 2.546 209 V HA 0.140 4.227 4.120 -0.055 0.000 0.284 209 V C 0.697 176.818 176.094 0.045 0.000 1.050 209 V CA -0.150 62.197 62.300 0.077 0.000 0.981 209 V CB 1.495 33.365 31.823 0.079 0.000 0.990 209 V HN 0.536 nan 8.190 nan 0.000 0.474 210 D N 1.426 121.866 120.400 0.066 0.000 2.562 210 D HA 0.367 4.974 4.640 -0.055 0.000 0.246 210 D C 0.168 176.466 176.300 -0.003 0.000 1.347 210 D CA 0.305 54.321 54.000 0.027 0.000 0.800 210 D CB 0.750 41.583 40.800 0.056 0.000 1.111 210 D HN 0.701 nan 8.370 nan 0.000 0.508 211 G N -0.503 108.332 108.800 0.058 0.000 2.550 211 G HA2 0.672 4.599 3.960 -0.055 0.000 0.293 211 G HA3 0.672 4.599 3.960 -0.055 0.000 0.293 211 G C -0.519 174.409 174.900 0.046 0.000 1.402 211 G CA -0.277 44.846 45.100 0.038 0.000 0.784 211 G HN 0.168 nan 8.290 nan 0.000 0.482 212 I N -3.084 117.480 120.570 -0.011 0.000 1.556 212 I HA -0.013 4.124 4.170 -0.055 0.000 0.310 212 I C -1.102 175.030 176.117 0.025 0.000 3.208 212 I CA -0.697 60.531 61.300 -0.120 0.000 1.061 212 I CB -0.599 37.310 38.000 -0.151 0.000 2.592 212 I HN 0.462 nan 8.210 nan 0.000 0.697 213 K N 1.414 121.844 120.400 0.049 0.000 2.464 213 K HA 0.724 5.011 4.320 -0.055 0.000 0.253 213 K C -1.308 175.351 176.600 0.098 0.000 0.933 213 K CA -0.342 56.009 56.287 0.107 0.000 0.801 213 K CB 2.844 35.410 32.500 0.110 0.000 1.271 213 K HN 0.480 nan 8.250 nan 0.000 0.430 214 T N 0.084 114.706 114.554 0.113 0.000 2.887 214 T HA 0.781 5.098 4.350 -0.055 0.000 0.288 214 T C -0.846 173.925 174.700 0.120 0.000 1.021 214 T CA -0.503 61.667 62.100 0.116 0.000 1.000 214 T CB 1.570 70.507 68.868 0.115 0.000 1.034 214 T HN 0.747 nan 8.240 nan 0.000 0.467 215 G N 1.515 110.395 108.800 0.133 0.000 2.702 215 G HA2 0.531 4.457 3.960 -0.055 0.000 0.296 215 G HA3 0.531 4.457 3.960 -0.055 0.000 0.296 215 G C -2.235 172.751 174.900 0.144 0.000 1.463 215 G CA -0.606 44.567 45.100 0.121 0.000 0.890 215 G HN 0.840 nan 8.290 nan 0.000 0.534 216 H N -0.394 118.662 119.070 -0.024 0.000 2.947 216 H HA 0.786 5.308 4.556 -0.056 0.000 0.354 216 H C -1.161 174.093 175.328 -0.123 0.000 1.085 216 H CA -0.265 55.691 56.048 -0.154 0.000 1.253 216 H CB 2.384 31.982 29.762 -0.273 0.000 1.757 216 H HN 0.545 nan 8.280 nan 0.000 0.523 217 T N 4.321 118.400 114.554 -0.792 0.000 2.933 217 T HA 0.120 4.437 4.350 -0.055 0.000 0.305 217 T C 0.329 174.629 174.700 -0.667 0.000 1.092 217 T CA -0.640 61.098 62.100 -0.603 0.000 1.008 217 T CB 1.512 70.235 68.868 -0.241 0.000 1.102 217 T HN 0.682 nan 8.240 nan 0.000 0.469 218 D N 1.317 121.447 120.400 -0.450 0.000 2.182 218 D HA -0.092 4.515 4.640 -0.055 0.000 0.201 218 D C 1.761 178.007 176.300 -0.091 0.000 0.986 218 D CA 1.181 55.066 54.000 -0.192 0.000 0.847 218 D CB 0.335 41.083 40.800 -0.087 0.000 0.942 218 D HN 0.481 nan 8.370 nan 0.000 0.467 219 K N 0.236 120.578 120.400 -0.097 0.000 2.323 219 K HA 0.121 4.407 4.320 -0.055 0.000 0.197 219 K C 1.692 178.269 176.600 -0.038 0.000 1.043 219 K CA 0.439 56.700 56.287 -0.043 0.000 0.997 219 K CB 0.330 32.813 32.500 -0.029 0.000 0.807 219 K HN -0.051 nan 8.250 nan 0.000 0.497 220 A N 1.000 123.774 122.820 -0.077 0.000 2.081 220 A HA 0.285 4.572 4.320 -0.055 0.000 0.214 220 A C 1.018 178.602 177.584 -0.000 0.000 1.158 220 A CA 0.997 53.017 52.037 -0.028 0.000 0.724 220 A CB -0.418 18.566 19.000 -0.027 0.000 0.826 220 A HN 0.541 nan 8.150 nan 0.000 0.463 221 G N -1.659 107.124 108.800 -0.029 0.000 2.584 221 G HA2 -0.201 3.726 3.960 -0.055 0.000 0.229 221 G HA3 -0.201 3.726 3.960 -0.055 0.000 0.229 221 G C -0.426 174.526 174.900 0.087 0.000 1.320 221 G CA -0.101 45.039 45.100 0.067 0.000 0.891 221 G HN 0.493 nan 8.290 nan 0.000 0.573 222 Y N 1.672 122.108 120.300 0.226 0.000 2.326 222 Y HA 0.575 5.091 4.550 -0.056 0.000 0.337 222 Y C 0.705 176.667 175.900 0.104 0.000 1.023 222 Y CA -0.221 57.978 58.100 0.165 0.000 1.143 222 Y CB 1.590 40.070 38.460 0.033 0.000 1.183 222 Y HN 0.620 nan 8.280 nan 0.000 0.485 223 N N 3.027 121.858 118.700 0.219 0.000 2.238 223 N HA 0.689 5.396 4.740 -0.055 0.000 0.302 223 N C -2.079 173.509 175.510 0.129 0.000 1.072 223 N CA -0.758 52.380 53.050 0.148 0.000 0.792 223 N CB 2.392 40.948 38.487 0.114 0.000 1.425 223 N HN 0.390 nan 8.380 nan 0.000 0.478 224 L N 1.327 122.611 121.223 0.101 0.000 2.588 224 L HA 0.562 4.869 4.340 -0.055 0.000 0.263 224 L C -1.953 174.957 176.870 0.067 0.000 0.935 224 L CA -0.621 54.268 54.840 0.083 0.000 0.891 224 L CB 1.926 44.027 42.059 0.070 0.000 1.318 224 L HN 0.380 nan 8.230 nan 0.000 0.409 225 V N 4.627 124.575 119.914 0.058 0.000 2.350 225 V HA 0.921 5.008 4.120 -0.055 0.000 0.285 225 V C 0.275 176.390 176.094 0.035 0.000 1.014 225 V CA -0.021 62.303 62.300 0.040 0.000 0.831 225 V CB 0.949 32.787 31.823 0.025 0.000 1.000 225 V HN 0.962 nan 8.190 nan 0.000 0.433 226 A N 3.615 126.458 122.820 0.038 0.000 2.330 226 A HA 0.953 5.239 4.320 -0.055 0.000 0.329 226 A C -0.268 177.342 177.584 0.043 0.000 1.135 226 A CA -0.621 51.445 52.037 0.047 0.000 0.817 226 A CB 2.071 21.103 19.000 0.054 0.000 1.269 226 A HN 0.708 nan 8.150 nan 0.000 0.469 227 S N -1.046 114.694 115.700 0.067 0.000 2.548 227 S HA 0.754 5.191 4.470 -0.055 0.000 0.276 227 S C -0.806 173.856 174.600 0.104 0.000 1.129 227 S CA 0.236 58.471 58.200 0.058 0.000 0.931 227 S CB 1.407 64.617 63.200 0.018 0.000 1.068 227 S HN 2.030 nan 8.310 nan 0.000 0.480 228 A N 2.237 125.141 122.820 0.141 0.000 2.515 228 A HA 0.919 5.206 4.320 -0.055 0.000 0.296 228 A C -0.348 177.448 177.584 0.353 0.000 1.094 228 A CA -0.659 51.526 52.037 0.247 0.000 0.718 228 A CB 1.621 20.838 19.000 0.362 0.000 1.307 228 A HN 1.010 nan 8.150 nan 0.000 0.408 229 T N -1.427 113.264 114.554 0.227 0.000 2.908 229 T HA 0.793 5.109 4.350 -0.055 0.000 0.290 229 T C -0.818 173.794 174.700 -0.147 0.000 1.034 229 T CA -0.536 61.648 62.100 0.141 0.000 1.010 229 T CB 1.884 70.783 68.868 0.051 0.000 1.068 229 T HN 0.639 nan 8.240 nan 0.000 0.481 230 E N 0.561 120.610 120.200 -0.250 0.000 2.361 230 E HA 0.494 4.811 4.350 -0.055 0.000 0.270 230 E C 0.566 177.064 176.600 -0.169 0.000 0.911 230 E CA 0.134 56.274 56.400 -0.433 0.000 0.818 230 E CB 0.703 29.775 29.700 -1.047 0.000 1.332 230 E HN 1.271 nan 8.360 nan 0.000 0.402 231 G N 2.951 111.688 108.800 -0.105 0.000 2.543 231 G HA2 -0.363 3.564 3.960 -0.055 0.000 0.286 231 G HA3 -0.363 3.564 3.960 -0.055 0.000 0.286 231 G C 0.674 175.578 174.900 0.007 0.000 1.153 231 G CA 0.300 45.378 45.100 -0.036 0.000 0.968 231 G HN 0.522 nan 8.290 nan 0.000 0.544 232 Q N 0.008 119.834 119.800 0.044 0.000 2.408 232 Q HA 0.258 4.565 4.340 -0.055 0.000 0.205 232 Q C 1.602 177.664 176.000 0.103 0.000 0.919 232 Q CA 0.144 55.993 55.803 0.076 0.000 0.932 232 Q CB 0.425 29.226 28.738 0.106 0.000 1.058 232 Q HN 0.625 nan 8.270 nan 0.000 0.517 233 M N 1.372 121.042 119.600 0.117 0.000 2.217 233 M HA 0.125 4.572 4.480 -0.055 0.000 0.354 233 M C -0.320 176.127 176.300 0.245 0.000 1.225 233 M CA 0.184 55.598 55.300 0.191 0.000 1.137 233 M CB 0.599 33.352 32.600 0.255 0.000 1.576 233 M HN -0.165 nan 8.290 nan 0.000 0.461 234 R N 5.318 125.949 120.500 0.218 0.000 2.561 234 R HA 0.670 4.976 4.340 -0.055 0.000 0.297 234 R C -2.078 174.305 176.300 0.139 0.000 0.969 234 R CA -0.588 55.624 56.100 0.188 0.000 0.879 234 R CB 1.267 31.608 30.300 0.068 0.000 1.178 234 R HN 0.793 nan 8.270 nan 0.000 0.445 235 L N 5.114 126.382 121.223 0.074 0.000 2.333 235 L HA 0.607 4.914 4.340 -0.055 0.000 0.269 235 L C -0.579 176.272 176.870 -0.031 0.000 1.010 235 L CA -1.114 53.688 54.840 -0.064 0.000 0.818 235 L CB 2.279 44.135 42.059 -0.338 0.000 1.306 235 L HN 0.575 nan 8.230 nan 0.000 0.430 236 I N 1.228 121.784 120.570 -0.023 0.000 2.418 236 I HA 0.334 4.470 4.170 -0.055 0.000 0.287 236 I C -0.271 175.845 176.117 -0.002 0.000 1.008 236 I CA -0.099 61.195 61.300 -0.009 0.000 1.104 236 I CB 2.071 40.071 38.000 -0.001 0.000 1.264 236 I HN 0.592 nan 8.210 nan 0.000 0.438 237 S N 4.536 120.242 115.700 0.010 0.000 2.568 237 S HA 0.935 5.371 4.470 -0.055 0.000 0.302 237 S C -0.586 174.039 174.600 0.041 0.000 1.082 237 S CA -0.802 57.417 58.200 0.032 0.000 1.009 237 S CB 2.284 65.503 63.200 0.031 0.000 1.069 237 S HN 0.732 nan 8.310 nan 0.000 0.500 238 A N 1.721 124.578 122.820 0.061 0.000 2.385 238 A HA 0.683 4.970 4.320 -0.055 0.000 0.290 238 A C -1.078 176.568 177.584 0.103 0.000 1.094 238 A CA -0.700 51.377 52.037 0.067 0.000 0.729 238 A CB 1.073 20.104 19.000 0.051 0.000 1.194 238 A HN 0.901 nan 8.150 nan 0.000 0.442 239 V N 3.528 123.501 119.914 0.098 0.000 2.409 239 V HA 0.596 4.683 4.120 -0.055 0.000 0.291 239 V C -0.086 176.072 176.094 0.107 0.000 1.020 239 V CA -0.116 62.254 62.300 0.117 0.000 0.848 239 V CB 1.286 33.156 31.823 0.078 0.000 0.990 239 V HN 0.965 nan 8.190 nan 0.000 0.430 240 M N 2.601 122.267 119.600 0.111 0.000 2.464 240 M HA 0.657 5.104 4.480 -0.055 0.000 0.308 240 M C 0.796 177.158 176.300 0.104 0.000 1.127 240 M CA -0.219 55.142 55.300 0.101 0.000 0.913 240 M CB 2.203 34.850 32.600 0.079 0.000 1.689 240 M HN 0.887 nan 8.290 nan 0.000 0.445 241 G N 1.664 110.530 108.800 0.109 0.000 2.246 241 G HA2 -0.171 3.756 3.960 -0.055 0.000 0.273 241 G HA3 -0.171 3.756 3.960 -0.055 0.000 0.273 241 G C 0.255 175.239 174.900 0.140 0.000 1.055 241 G CA 0.038 45.204 45.100 0.111 0.000 0.851 241 G HN 1.153 nan 8.290 nan 0.000 0.500 242 G N -0.961 107.945 108.800 0.177 0.000 2.353 242 G HA2 0.381 4.308 3.960 -0.055 0.000 0.239 242 G HA3 0.381 4.308 3.960 -0.055 0.000 0.239 242 G C 0.868 175.923 174.900 0.259 0.000 1.295 242 G CA 0.026 45.233 45.100 0.178 0.000 0.884 242 G HN 0.581 nan 8.290 nan 0.000 0.537 243 R N 0.099 120.701 120.500 0.169 0.000 2.254 243 R HA 0.128 4.435 4.340 -0.055 0.000 0.195 243 R C 1.164 177.580 176.300 0.193 0.000 0.957 243 R CA 1.037 57.247 56.100 0.183 0.000 1.024 243 R CB 0.267 30.630 30.300 0.105 0.000 0.952 243 R HN 0.657 nan 8.270 nan 0.000 0.484 244 T N -4.064 110.524 114.554 0.057 0.000 2.906 244 T HA 0.224 4.541 4.350 -0.055 0.000 0.295 244 T C 0.341 174.787 174.700 -0.424 0.000 1.075 244 T CA -0.892 61.189 62.100 -0.031 0.000 1.005 244 T CB 1.501 70.357 68.868 -0.021 0.000 1.136 244 T HN -0.004 nan 8.240 nan 0.000 0.498 245 F N 1.985 121.648 119.950 -0.478 0.000 2.134 245 F HA 0.020 4.514 4.527 -0.055 0.000 0.299 245 F C 2.465 177.991 175.800 -0.457 0.000 1.097 245 F CA 1.878 59.475 58.000 -0.673 0.000 1.264 245 F CB 0.002 38.848 39.000 -0.257 0.000 1.001 245 F HN 0.727 nan 8.300 nan 0.000 0.479 246 K N -0.072 120.256 120.400 -0.120 0.000 2.366 246 K HA 0.034 4.321 4.320 -0.055 0.000 0.198 246 K C 1.618 178.095 176.600 -0.206 0.000 1.044 246 K CA 1.341 57.555 56.287 -0.122 0.000 0.973 246 K CB -0.681 31.830 32.500 0.019 0.000 0.767 246 K HN 0.341 nan 8.250 nan 0.000 0.475 247 G N 1.225 109.882 108.800 -0.238 0.000 3.371 247 G HA2 0.038 3.965 3.960 -0.055 0.000 0.248 247 G HA3 0.038 3.965 3.960 -0.055 0.000 0.248 247 G C 0.988 175.729 174.900 -0.266 0.000 1.161 247 G CA -0.485 44.494 45.100 -0.201 0.000 0.796 247 G HN 0.203 nan 8.290 nan 0.000 0.539 248 R N 0.304 120.541 120.500 -0.437 0.000 2.097 248 R HA -0.096 4.211 4.340 -0.055 0.000 0.236 248 R C 2.136 178.317 176.300 -0.198 0.000 1.135 248 R CA 1.952 57.798 56.100 -0.423 0.000 0.934 248 R CB -0.090 29.871 30.300 -0.564 0.000 0.846 248 R HN 0.396 nan 8.270 nan 0.000 0.431 249 E N -0.461 119.626 120.200 -0.188 0.000 2.201 249 E HA 0.060 4.377 4.350 -0.055 0.000 0.193 249 E C 2.000 178.559 176.600 -0.068 0.000 0.957 249 E CA 0.496 56.838 56.400 -0.096 0.000 0.858 249 E CB 0.083 29.729 29.700 -0.090 0.000 0.816 249 E HN 0.312 nan 8.360 nan 0.000 0.475 250 A N 1.999 124.766 122.820 -0.088 0.000 1.908 250 A HA -0.219 4.068 4.320 -0.055 0.000 0.218 250 A C 1.985 179.535 177.584 -0.057 0.000 1.181 250 A CA 1.352 53.353 52.037 -0.060 0.000 0.627 250 A CB -0.334 18.626 19.000 -0.067 0.000 0.818 250 A HN 0.049 nan 8.150 nan 0.000 0.445 251 E N 0.322 120.475 120.200 -0.078 0.000 2.085 251 E HA -0.122 4.194 4.350 -0.055 0.000 0.194 251 E C 2.314 178.862 176.600 -0.086 0.000 0.994 251 E CA 1.501 57.846 56.400 -0.092 0.000 0.801 251 E CB -0.595 29.045 29.700 -0.100 0.000 0.743 251 E HN 0.559 nan 8.360 nan 0.000 0.453 252 S N 0.524 116.193 115.700 -0.051 0.000 2.377 252 S HA -0.080 4.357 4.470 -0.055 0.000 0.223 252 S C 1.883 176.484 174.600 0.003 0.000 1.030 252 S CA 0.948 59.134 58.200 -0.024 0.000 0.970 252 S CB 0.018 63.219 63.200 0.003 0.000 0.830 252 S HN 0.214 nan 8.310 nan 0.000 0.473 253 K N 1.504 121.911 120.400 0.011 0.000 2.097 253 K HA -0.082 4.204 4.320 -0.055 0.000 0.206 253 K C 1.988 178.621 176.600 0.055 0.000 1.049 253 K CA 1.135 57.449 56.287 0.044 0.000 0.933 253 K CB -0.046 32.478 32.500 0.039 0.000 0.717 253 K HN 0.154 nan 8.250 nan 0.000 0.442 254 K N 0.363 120.776 120.400 0.022 0.000 2.009 254 K HA -0.179 4.108 4.320 -0.055 0.000 0.210 254 K C 2.102 178.751 176.600 0.081 0.000 1.049 254 K CA 1.398 57.706 56.287 0.036 0.000 0.929 254 K CB -0.209 32.267 32.500 -0.040 0.000 0.714 254 K HN 0.093 nan 8.250 nan 0.000 0.440 255 L N 1.462 122.687 121.223 0.004 0.000 2.093 255 L HA -0.127 4.180 4.340 -0.055 0.000 0.208 255 L C 1.926 178.883 176.870 0.145 0.000 1.085 255 L CA 1.395 56.251 54.840 0.026 0.000 0.755 255 L CB -0.331 41.661 42.059 -0.113 0.000 0.904 255 L HN 0.163 nan 8.230 nan 0.000 0.435 256 L N -1.612 119.655 121.223 0.073 0.000 1.994 256 L HA -0.233 4.074 4.340 -0.055 0.000 0.208 256 L C 2.368 179.264 176.870 0.044 0.000 1.071 256 L CA 1.846 56.677 54.840 -0.016 0.000 0.745 256 L CB -1.117 40.965 42.059 0.040 0.000 0.892 256 L HN 0.213 nan 8.230 nan 0.000 0.431 257 T N -1.225 113.457 114.554 0.214 0.000 2.684 257 T HA -0.273 4.044 4.350 -0.055 0.000 0.267 257 T C 1.351 176.224 174.700 0.288 0.000 1.036 257 T CA 1.835 64.103 62.100 0.279 0.000 1.148 257 T CB -0.380 68.612 68.868 0.207 0.000 0.863 257 T HN 0.521 nan 8.240 nan 0.000 0.436 258 W N 1.623 122.999 121.300 0.127 0.000 2.355 258 W HA -0.032 4.594 4.660 -0.057 0.000 0.309 258 W C 2.427 179.127 176.519 0.302 0.000 1.206 258 W CA 1.260 58.745 57.345 0.233 0.000 1.284 258 W CB -0.831 28.755 29.460 0.209 0.000 1.145 258 W HN 0.233 nan 8.180 nan 0.000 0.502 259 G N -0.169 108.840 108.800 0.347 0.000 2.442 259 G HA2 -0.305 3.622 3.960 -0.055 0.000 0.219 259 G HA3 -0.305 3.622 3.960 -0.055 0.000 0.219 259 G C 1.270 176.211 174.900 0.068 0.000 1.141 259 G CA 1.079 46.264 45.100 0.141 0.000 0.763 259 G HN 0.284 nan 8.290 nan 0.000 0.554 260 F N 0.419 120.427 119.950 0.096 0.000 2.259 260 F HA 0.179 4.671 4.527 -0.058 0.000 0.298 260 F C 2.603 178.341 175.800 -0.104 0.000 1.088 260 F CA 0.783 58.795 58.000 0.021 0.000 1.358 260 F CB -0.288 38.723 39.000 0.017 0.000 1.040 260 F HN 0.059 nan 8.300 nan 0.000 0.505 261 R N -0.499 119.975 120.500 -0.042 0.000 2.073 261 R HA -0.126 4.181 4.340 -0.055 0.000 0.229 261 R C 1.559 177.453 176.300 -0.678 0.000 1.120 261 R CA 1.637 57.495 56.100 -0.403 0.000 0.967 261 R CB -0.355 29.605 30.300 -0.568 0.000 0.862 261 R HN 0.217 nan 8.270 nan 0.000 0.436 262 F N -1.133 118.566 119.950 -0.418 0.000 2.746 262 F HA 0.294 4.788 4.527 -0.056 0.000 0.297 262 F C -0.032 175.211 175.800 -0.927 0.000 1.113 262 F CA -0.004 57.572 58.000 -0.706 0.000 1.367 262 F CB 0.429 38.779 39.000 -1.084 0.000 1.111 262 F HN -0.161 nan 8.300 nan 0.000 0.590 263 F N 0.104 120.026 119.950 -0.046 0.000 2.577 263 F HA 0.477 4.971 4.527 -0.055 0.000 0.318 263 F C -0.200 175.613 175.800 0.020 0.000 1.065 263 F CA -1.473 56.515 58.000 -0.020 0.000 0.929 263 F CB 1.579 40.551 39.000 -0.046 0.000 1.237 263 F HN -0.151 nan 8.300 nan 0.000 0.468 264 E N -0.638 119.696 120.200 0.223 0.000 2.383 264 E HA 0.600 4.916 4.350 -0.055 0.000 0.275 264 E C -1.749 174.942 176.600 0.152 0.000 0.918 264 E CA -1.084 55.414 56.400 0.164 0.000 0.764 264 E CB 2.079 31.837 29.700 0.097 0.000 1.252 264 E HN 0.387 nan 8.360 nan 0.000 0.449 265 T N 1.588 116.226 114.554 0.139 0.000 2.758 265 T HA 0.449 4.766 4.350 -0.055 0.000 0.285 265 T C -0.164 174.608 174.700 0.121 0.000 0.981 265 T CA -0.618 61.559 62.100 0.128 0.000 0.965 265 T CB 0.946 69.896 68.868 0.137 0.000 0.927 265 T HN 0.493 nan 8.240 nan 0.000 0.448 266 V N 1.671 121.634 119.914 0.082 0.000 3.019 266 V HA 0.817 4.903 4.120 -0.055 0.000 0.317 266 V C -0.537 175.543 176.094 -0.024 0.000 1.094 266 V CA -1.166 61.157 62.300 0.038 0.000 1.000 266 V CB 2.192 34.024 31.823 0.015 0.000 1.060 266 V HN 0.695 nan 8.190 nan 0.000 0.443 267 N N 2.532 121.171 118.700 -0.103 0.000 2.804 267 N HA 0.541 5.247 4.740 -0.055 0.000 0.251 267 N C -1.801 173.581 175.510 -0.215 0.000 1.250 267 N CA -1.830 51.031 53.050 -0.315 0.000 0.820 267 N CB 1.470 39.722 38.487 -0.392 0.000 1.156 267 N HN 0.544 nan 8.380 nan 0.000 0.512 268 P HA 0.034 nan 4.420 nan 0.000 0.221 268 P C -0.381 176.915 177.300 -0.007 0.000 1.150 268 P CA 0.783 63.849 63.100 -0.057 0.000 0.800 268 P CB 0.985 32.678 31.700 -0.012 0.000 0.787 269 L N -1.002 120.170 121.223 -0.086 0.000 2.505 269 L HA 0.355 4.662 4.340 -0.055 0.000 0.266 269 L C -0.570 176.234 176.870 -0.110 0.000 0.954 269 L CA -0.720 54.094 54.840 -0.043 0.000 0.852 269 L CB 2.824 44.877 42.059 -0.009 0.000 1.282 269 L HN -0.253 nan 8.230 nan 0.000 0.403 270 K N 2.004 122.365 120.400 -0.065 0.000 2.166 270 K HA 0.574 4.861 4.320 -0.055 0.000 0.245 270 K C -0.628 175.957 176.600 -0.025 0.000 0.967 270 K CA -0.833 55.415 56.287 -0.066 0.000 0.863 270 K CB 2.311 34.783 32.500 -0.046 0.000 1.107 270 K HN 0.353 nan 8.250 nan 0.000 0.436 271 V N -0.209 119.694 119.914 -0.019 0.000 2.788 271 V HA 0.208 4.295 4.120 -0.055 0.000 0.307 271 V C 1.210 177.308 176.094 0.006 0.000 1.069 271 V CA 0.519 62.818 62.300 -0.003 0.000 1.173 271 V CB -0.173 31.653 31.823 0.005 0.000 0.925 271 V HN 1.054 nan 8.190 nan 0.000 0.492 272 G N 2.174 110.979 108.800 0.010 0.000 2.189 272 G HA2 -0.238 3.688 3.960 -0.055 0.000 0.267 272 G HA3 -0.238 3.688 3.960 -0.055 0.000 0.267 272 G C 0.301 175.213 174.900 0.019 0.000 0.975 272 G CA 0.500 45.608 45.100 0.014 0.000 0.644 272 G HN 0.794 nan 8.290 nan 0.000 0.537 273 K N 1.046 121.462 120.400 0.027 0.000 2.174 273 K HA 0.344 4.631 4.320 -0.055 0.000 0.275 273 K C 0.330 176.965 176.600 0.058 0.000 1.015 273 K CA -0.525 55.786 56.287 0.040 0.000 0.933 273 K CB 1.456 33.985 32.500 0.048 0.000 1.025 273 K HN 0.520 nan 8.250 nan 0.000 0.463 274 E N 2.286 122.514 120.200 0.047 0.000 2.257 274 E HA -0.015 4.301 4.350 -0.055 0.000 0.278 274 E C -0.042 176.607 176.600 0.083 0.000 1.049 274 E CA -0.109 56.318 56.400 0.044 0.000 0.876 274 E CB 0.362 30.065 29.700 0.005 0.000 1.035 274 E HN 0.489 nan 8.360 nan 0.000 0.419 275 F N 4.882 124.795 119.950 -0.062 0.000 2.343 275 F HA 0.408 4.902 4.527 -0.055 0.000 0.286 275 F C 0.096 175.847 175.800 -0.082 0.000 1.057 275 F CA 0.727 58.690 58.000 -0.062 0.000 1.365 275 F CB 0.358 39.314 39.000 -0.073 0.000 1.114 275 F HN 0.474 nan 8.300 nan 0.000 0.545 276 A N -0.583 122.060 122.820 -0.296 0.000 2.524 276 A HA 0.701 4.988 4.320 -0.055 0.000 0.286 276 A C -1.134 176.343 177.584 -0.178 0.000 1.203 276 A CA -0.192 51.627 52.037 -0.362 0.000 0.736 276 A CB 1.022 19.642 19.000 -0.634 0.000 1.322 276 A HN 0.120 nan 8.150 nan 0.000 0.424 277 S N -0.487 115.141 115.700 -0.119 0.000 2.575 277 S HA 0.647 5.083 4.470 -0.055 0.000 0.278 277 S C -1.604 172.985 174.600 -0.019 0.000 1.139 277 S CA -0.256 57.908 58.200 -0.059 0.000 0.954 277 S CB 1.482 64.656 63.200 -0.044 0.000 1.054 277 S HN 0.727 nan 8.310 nan 0.000 0.483 278 E N 3.072 123.270 120.200 -0.003 0.000 2.367 278 E HA 0.639 4.956 4.350 -0.055 0.000 0.273 278 E C -2.771 173.854 176.600 0.042 0.000 0.903 278 E CA -2.039 54.383 56.400 0.036 0.000 0.764 278 E CB 2.048 31.775 29.700 0.044 0.000 1.252 278 E HN 0.399 nan 8.360 nan 0.000 0.446 279 P HA 0.107 nan 4.420 nan 0.000 0.271 279 P C -0.675 176.706 177.300 0.134 0.000 1.216 279 P CA -0.204 62.943 63.100 0.079 0.000 0.776 279 P CB 0.753 32.518 31.700 0.108 0.000 0.881 280 V N 3.397 123.380 119.914 0.114 0.000 2.513 280 V HA 0.345 4.432 4.120 -0.055 0.000 0.299 280 V C -0.283 175.932 176.094 0.202 0.000 1.035 280 V CA -0.427 61.971 62.300 0.163 0.000 0.889 280 V CB 1.331 33.212 31.823 0.096 0.000 0.988 280 V HN 0.537 nan 8.190 nan 0.000 0.440 281 W N 3.387 124.625 121.300 -0.104 0.000 2.448 281 W HA 0.693 5.320 4.660 -0.056 0.000 0.339 281 W C 0.265 176.598 176.519 -0.311 0.000 1.124 281 W CA -1.341 55.765 57.345 -0.399 0.000 1.262 281 W CB 0.207 29.256 29.460 -0.685 0.000 1.251 281 W HN 0.569 nan 8.180 nan 0.000 0.597 282 F N -0.075 120.012 119.950 0.229 0.000 3.093 282 F HA -0.167 4.327 4.527 -0.056 0.000 0.287 282 F C 0.802 176.652 175.800 0.085 0.000 0.882 282 F CA 0.562 58.634 58.000 0.120 0.000 1.063 282 F CB -1.771 37.290 39.000 0.101 0.000 1.097 282 F HN 0.370 nan 8.300 nan 0.000 0.604 283 G N -0.628 108.280 108.800 0.181 0.000 3.175 283 G HA2 0.459 4.386 3.960 -0.055 0.000 0.255 283 G HA3 0.459 4.386 3.960 -0.055 0.000 0.255 283 G C -0.086 174.862 174.900 0.080 0.000 1.352 283 G CA -0.041 45.139 45.100 0.133 0.000 1.037 283 G HN 0.084 nan 8.290 nan 0.000 0.556 284 D N -1.137 119.299 120.400 0.059 0.000 2.363 284 D HA 0.173 4.780 4.640 -0.055 0.000 0.220 284 D C 0.785 177.098 176.300 0.023 0.000 0.994 284 D CA 0.734 54.756 54.000 0.037 0.000 0.890 284 D CB 0.236 41.056 40.800 0.033 0.000 0.906 284 D HN 0.340 nan 8.370 nan 0.000 0.530 285 S N -0.960 114.753 115.700 0.022 0.000 2.607 285 S HA 0.239 4.675 4.470 -0.055 0.000 0.273 285 S C -0.331 174.270 174.600 0.001 0.000 1.148 285 S CA -0.927 57.277 58.200 0.006 0.000 0.833 285 S CB 1.500 64.702 63.200 0.005 0.000 1.130 285 S HN 0.085 nan 8.310 nan 0.000 0.470 286 D N -0.480 119.908 120.400 -0.020 0.000 2.349 286 D HA 0.129 4.736 4.640 -0.055 0.000 0.214 286 D C 0.142 176.432 176.300 -0.017 0.000 1.063 286 D CA -0.111 53.866 54.000 -0.039 0.000 0.847 286 D CB 0.152 40.903 40.800 -0.081 0.000 0.933 286 D HN 0.381 nan 8.370 nan 0.000 0.513 287 R N 0.056 120.554 120.500 -0.003 0.000 2.575 287 R HA 0.694 5.000 4.340 -0.055 0.000 0.293 287 R C -1.174 175.132 176.300 0.009 0.000 0.983 287 R CA -0.778 55.324 56.100 0.003 0.000 0.887 287 R CB 2.463 32.759 30.300 -0.007 0.000 1.184 287 R HN 0.036 nan 8.270 nan 0.000 0.445 288 A N 1.708 124.534 122.820 0.010 0.000 2.276 288 A HA 0.319 4.606 4.320 -0.055 0.000 0.316 288 A C -0.170 177.407 177.584 -0.011 0.000 1.229 288 A CA -0.347 51.693 52.037 0.006 0.000 0.851 288 A CB 1.388 20.394 19.000 0.010 0.000 1.165 288 A HN 0.536 nan 8.150 nan 0.000 0.513 289 S N 3.186 118.880 115.700 -0.010 0.000 2.448 289 S HA 0.502 4.939 4.470 -0.055 0.000 0.279 289 S C -0.254 174.335 174.600 -0.019 0.000 1.195 289 S CA -0.401 57.789 58.200 -0.016 0.000 1.051 289 S CB -0.629 62.567 63.200 -0.007 0.000 0.948 289 S HN 0.525 nan 8.310 nan 0.000 0.493 290 L N 4.875 126.076 121.223 -0.037 0.000 2.322 290 L HA 0.834 5.141 4.340 -0.055 0.000 0.279 290 L C 0.919 177.798 176.870 0.014 0.000 1.036 290 L CA -0.616 54.199 54.840 -0.041 0.000 0.807 290 L CB 1.603 43.589 42.059 -0.122 0.000 1.226 290 L HN 0.840 nan 8.230 nan 0.000 0.433 291 G N 1.545 110.351 108.800 0.009 0.000 2.604 291 G HA2 0.500 4.427 3.960 -0.055 0.000 0.242 291 G HA3 0.500 4.427 3.960 -0.055 0.000 0.242 291 G C -1.906 172.979 174.900 -0.025 0.000 1.208 291 G CA -0.302 44.810 45.100 0.020 0.000 0.912 291 G HN 0.309 nan 8.290 nan 0.000 0.502 292 V N 1.073 120.974 119.914 -0.022 0.000 2.823 292 V HA 0.484 4.571 4.120 -0.055 0.000 0.312 292 V C -0.340 175.748 176.094 -0.011 0.000 1.072 292 V CA -0.081 62.204 62.300 -0.025 0.000 0.937 292 V CB 2.146 33.946 31.823 -0.039 0.000 1.013 292 V HN 0.912 nan 8.190 nan 0.000 0.430 293 D N 2.013 122.409 120.400 -0.007 0.000 2.369 293 D HA 0.187 4.794 4.640 -0.055 0.000 0.211 293 D C 0.250 176.551 176.300 0.002 0.000 1.077 293 D CA 0.039 54.038 54.000 -0.001 0.000 0.842 293 D CB 0.456 41.257 40.800 0.002 0.000 0.947 293 D HN 0.132 nan 8.370 nan 0.000 0.509 294 K N 0.873 121.272 120.400 -0.002 0.000 2.523 294 K HA 0.268 4.554 4.320 -0.055 0.000 0.257 294 K C -1.474 175.120 176.600 -0.010 0.000 0.932 294 K CA -0.665 55.624 56.287 0.003 0.000 0.812 294 K CB 2.089 34.594 32.500 0.008 0.000 1.326 294 K HN -0.249 nan 8.250 nan 0.000 0.433 295 D N 0.963 121.361 120.400 -0.002 0.000 2.525 295 D HA 0.019 4.626 4.640 -0.055 0.000 0.235 295 D C -0.327 175.907 176.300 -0.109 0.000 1.137 295 D CA 0.322 54.287 54.000 -0.058 0.000 0.868 295 D CB 0.599 41.414 40.800 0.025 0.000 1.180 295 D HN 0.070 nan 8.370 nan 0.000 0.465 296 V N 4.199 123.961 119.914 -0.254 0.000 2.348 296 V HA 0.192 4.279 4.120 -0.055 0.000 0.270 296 V C -0.502 175.297 176.094 -0.492 0.000 1.037 296 V CA -0.533 61.586 62.300 -0.301 0.000 0.872 296 V CB -0.175 31.454 31.823 -0.323 0.000 1.002 296 V HN 0.350 nan 8.190 nan 0.000 0.464 297 Y N 5.353 125.549 120.300 -0.174 0.000 2.341 297 Y HA 0.737 5.255 4.550 -0.053 0.000 0.338 297 Y C -0.037 175.758 175.900 -0.175 0.000 0.965 297 Y CA -0.676 57.333 58.100 -0.151 0.000 1.108 297 Y CB 1.746 40.138 38.460 -0.114 0.000 1.180 297 Y HN 0.463 nan 8.280 nan 0.000 0.458 298 L N 2.535 123.743 121.223 -0.025 0.000 2.370 298 L HA 0.687 4.994 4.340 -0.055 0.000 0.266 298 L C -0.506 176.371 176.870 0.012 0.000 1.002 298 L CA -0.863 53.941 54.840 -0.060 0.000 0.818 298 L CB 2.376 44.340 42.059 -0.158 0.000 1.325 298 L HN 0.468 nan 8.230 nan 0.000 0.418 299 T N 3.730 118.293 114.554 0.014 0.000 2.772 299 T HA 0.697 5.014 4.350 -0.055 0.000 0.288 299 T C -0.323 174.441 174.700 0.106 0.000 0.994 299 T CA -0.284 61.847 62.100 0.052 0.000 0.951 299 T CB 0.685 69.545 68.868 -0.014 0.000 0.933 299 T HN 0.487 nan 8.240 nan 0.000 0.447 300 I N 0.908 121.583 120.570 0.175 0.000 3.145 300 I HA 0.750 4.887 4.170 -0.055 0.000 0.313 300 I C -3.063 173.200 176.117 0.244 0.000 1.122 300 I CA -3.691 57.724 61.300 0.192 0.000 0.987 300 I CB 1.869 39.930 38.000 0.102 0.000 1.236 300 I HN 0.184 nan 8.210 nan 0.000 0.453 301 P HA 0.134 nan 4.420 nan 0.000 0.267 301 P C -0.807 176.454 177.300 -0.066 0.000 1.209 301 P CA -0.138 62.909 63.100 -0.089 0.000 0.763 301 P CB 0.459 32.105 31.700 -0.090 0.000 0.816 302 R N 3.341 123.766 120.500 -0.125 0.000 2.587 302 R HA 0.129 4.436 4.340 -0.055 0.000 0.268 302 R C 1.367 177.633 176.300 -0.056 0.000 0.978 302 R CA 1.696 57.752 56.100 -0.073 0.000 1.097 302 R CB -0.800 29.429 30.300 -0.118 0.000 0.917 302 R HN 0.822 nan 8.270 nan 0.000 0.414 303 G N 3.441 112.223 108.800 -0.029 0.000 2.184 303 G HA2 -0.332 3.595 3.960 -0.055 0.000 0.264 303 G HA3 -0.332 3.595 3.960 -0.055 0.000 0.264 303 G C 0.689 175.587 174.900 -0.003 0.000 0.975 303 G CA 0.513 45.602 45.100 -0.019 0.000 0.642 303 G HN 0.682 nan 8.290 nan 0.000 0.536 304 R N -0.394 120.110 120.500 0.006 0.000 2.388 304 R HA 0.371 4.678 4.340 -0.055 0.000 0.247 304 R C 2.231 178.550 176.300 0.031 0.000 0.931 304 R CA -0.126 55.985 56.100 0.018 0.000 1.082 304 R CB -0.164 30.150 30.300 0.022 0.000 1.135 304 R HN 0.400 nan 8.270 nan 0.000 0.525 305 M N 1.698 121.316 119.600 0.031 0.000 2.080 305 M HA -0.211 4.236 4.480 -0.055 0.000 0.260 305 M C 2.032 178.358 176.300 0.043 0.000 1.068 305 M CA 1.900 57.223 55.300 0.039 0.000 1.109 305 M CB -0.273 32.346 32.600 0.031 0.000 1.342 305 M HN 0.083 nan 8.290 nan 0.000 0.405 306 K N -1.123 119.298 120.400 0.034 0.000 2.360 306 K HA -0.147 4.140 4.320 -0.055 0.000 0.201 306 K C 0.763 177.385 176.600 0.037 0.000 1.046 306 K CA 1.421 57.728 56.287 0.033 0.000 0.945 306 K CB -0.344 32.170 32.500 0.024 0.000 0.750 306 K HN 0.399 nan 8.250 nan 0.000 0.464 307 D N 0.880 121.303 120.400 0.038 0.000 2.350 307 D HA 0.007 4.614 4.640 -0.055 0.000 0.213 307 D C 0.181 176.515 176.300 0.057 0.000 1.031 307 D CA -0.009 54.016 54.000 0.041 0.000 0.861 307 D CB 0.288 41.109 40.800 0.035 0.000 0.926 307 D HN 0.151 nan 8.370 nan 0.000 0.520 308 L N 2.939 124.204 121.223 0.070 0.000 2.456 308 L HA 0.081 4.388 4.340 -0.055 0.000 0.277 308 L C 0.123 177.064 176.870 0.118 0.000 1.124 308 L CA 0.471 55.371 54.840 0.100 0.000 0.880 308 L CB 0.029 42.150 42.059 0.104 0.000 1.192 308 L HN -0.062 nan 8.230 nan 0.000 0.463 309 K N 4.548 125.017 120.400 0.115 0.000 2.207 309 K HA 0.833 5.120 4.320 -0.055 0.000 0.255 309 K C -0.981 175.680 176.600 0.101 0.000 0.941 309 K CA -0.844 55.502 56.287 0.099 0.000 0.825 309 K CB 1.961 34.496 32.500 0.058 0.000 1.119 309 K HN 0.526 nan 8.250 nan 0.000 0.430 310 A N 1.399 124.264 122.820 0.074 0.000 2.355 310 A HA 0.684 4.971 4.320 -0.055 0.000 0.317 310 A C -0.680 176.916 177.584 0.019 0.000 1.094 310 A CA -0.549 51.441 52.037 -0.078 0.000 0.764 310 A CB 1.261 20.222 19.000 -0.065 0.000 1.230 310 A HN 0.926 nan 8.150 nan 0.000 0.448 311 S N 0.480 116.157 115.700 -0.040 0.000 2.705 311 S HA 0.907 5.344 4.470 -0.055 0.000 0.280 311 S C -0.976 173.690 174.600 0.111 0.000 1.174 311 S CA -0.466 57.769 58.200 0.058 0.000 0.823 311 S CB 1.183 64.355 63.200 -0.047 0.000 1.162 311 S HN 1.840 nan 8.310 nan 0.000 0.487 312 Y N -1.915 118.415 120.300 0.050 0.000 2.571 312 Y HA 0.867 5.384 4.550 -0.055 0.000 0.341 312 Y C -1.513 174.394 175.900 0.013 0.000 1.076 312 Y CA -1.359 56.761 58.100 0.033 0.000 1.029 312 Y CB 1.079 39.630 38.460 0.152 0.000 1.308 312 Y HN 0.691 nan 8.280 nan 0.000 0.461 313 V N 4.411 124.411 119.914 0.143 0.000 2.656 313 V HA 0.561 4.647 4.120 -0.055 0.000 0.307 313 V C -0.779 175.405 176.094 0.149 0.000 1.051 313 V CA -0.984 61.351 62.300 0.058 0.000 0.893 313 V CB 1.903 33.725 31.823 -0.001 0.000 0.999 313 V HN 0.863 nan 8.190 nan 0.000 0.426 314 L N 4.519 125.818 121.223 0.126 0.000 2.416 314 L HA 0.500 4.807 4.340 -0.055 0.000 0.262 314 L C 0.915 177.806 176.870 0.034 0.000 1.093 314 L CA -0.221 54.678 54.840 0.097 0.000 0.801 314 L CB 1.042 43.159 42.059 0.095 0.000 1.191 314 L HN 0.702 nan 8.230 nan 0.000 0.459 315 N N -0.990 117.719 118.700 0.015 0.000 2.373 315 N HA 0.009 4.716 4.740 -0.055 0.000 0.181 315 N C -0.642 174.854 175.510 -0.024 0.000 1.082 315 N CA -0.035 53.013 53.050 -0.003 0.000 0.885 315 N CB 0.423 38.909 38.487 -0.003 0.000 0.977 315 N HN 0.589 nan 8.380 nan 0.000 0.462 316 S N -1.809 113.866 115.700 -0.042 0.000 2.569 316 S HA 0.344 4.781 4.470 -0.055 0.000 0.280 316 S C 0.583 175.124 174.600 -0.098 0.000 1.111 316 S CA -0.892 57.261 58.200 -0.078 0.000 0.887 316 S CB 1.974 65.110 63.200 -0.108 0.000 1.095 316 S HN -0.105 nan 8.310 nan 0.000 0.476 317 S N 0.678 116.306 115.700 -0.119 0.000 2.348 317 S HA -0.052 4.385 4.470 -0.055 0.000 0.221 317 S C 0.276 174.769 174.600 -0.179 0.000 1.033 317 S CA 1.363 59.489 58.200 -0.123 0.000 1.010 317 S CB -0.386 62.740 63.200 -0.122 0.000 0.891 317 S HN 0.786 nan 8.310 nan 0.000 0.442 318 E N 0.351 120.351 120.200 -0.334 0.000 2.183 318 E HA 0.457 4.774 4.350 -0.055 0.000 0.271 318 E C -1.272 174.997 176.600 -0.552 0.000 0.919 318 E CA -0.291 55.818 56.400 -0.486 0.000 0.781 318 E CB 1.746 30.943 29.700 -0.838 0.000 1.140 318 E HN 0.262 nan 8.360 nan 0.000 0.402 319 L N 4.393 125.450 121.223 -0.276 0.000 2.281 319 L HA 0.269 4.576 4.340 -0.055 0.000 0.285 319 L C -0.223 176.597 176.870 -0.083 0.000 1.074 319 L CA -0.539 54.202 54.840 -0.165 0.000 0.817 319 L CB 0.115 42.161 42.059 -0.021 0.000 1.168 319 L HN 0.440 nan 8.230 nan 0.000 0.434 320 H N 2.058 121.160 119.070 0.053 0.000 2.479 320 H HA 0.536 5.059 4.556 -0.055 0.000 0.335 320 H C 0.089 175.515 175.328 0.164 0.000 1.142 320 H CA -0.760 55.376 56.048 0.146 0.000 1.234 320 H CB 1.729 31.615 29.762 0.207 0.000 1.503 320 H HN 0.694 nan 8.280 nan 0.000 0.510 321 A N 3.933 126.976 122.820 0.370 0.000 2.310 321 A HA 0.349 4.636 4.320 -0.055 0.000 0.260 321 A C -1.865 175.841 177.584 0.203 0.000 1.112 321 A CA -1.187 50.995 52.037 0.242 0.000 0.804 321 A CB -0.723 18.411 19.000 0.223 0.000 1.081 321 A HN 0.551 nan 8.150 nan 0.000 0.499 322 P HA 0.244 nan 4.420 nan 0.000 0.269 322 P C -1.186 176.166 177.300 0.087 0.000 1.211 322 P CA 0.140 63.299 63.100 0.099 0.000 0.781 322 P CB 0.232 31.973 31.700 0.068 0.000 0.877 323 L N 1.523 122.787 121.223 0.068 0.000 2.409 323 L HA 0.354 4.661 4.340 -0.055 0.000 0.272 323 L C 0.445 177.339 176.870 0.039 0.000 0.980 323 L CA -0.559 54.312 54.840 0.052 0.000 0.826 323 L CB 1.394 43.482 42.059 0.048 0.000 1.268 323 L HN 0.455 nan 8.230 nan 0.000 0.407 324 Q N 1.610 121.428 119.800 0.031 0.000 2.260 324 Q HA 0.301 4.608 4.340 -0.055 0.000 0.242 324 Q C -0.156 175.855 176.000 0.019 0.000 0.932 324 Q CA -0.671 55.146 55.803 0.024 0.000 0.891 324 Q CB 1.969 30.719 28.738 0.021 0.000 1.222 324 Q HN 0.338 nan 8.270 nan 0.000 0.453 325 K N 1.933 122.343 120.400 0.017 0.000 2.484 325 K HA -0.127 4.160 4.320 -0.055 0.000 0.280 325 K C -0.387 176.220 176.600 0.011 0.000 1.013 325 K CA 0.229 56.524 56.287 0.013 0.000 1.029 325 K CB 0.216 32.724 32.500 0.012 0.000 0.902 325 K HN 0.591 nan 8.250 nan 0.000 0.481 326 N N 1.602 120.307 118.700 0.009 0.000 2.782 326 N HA -0.229 4.478 4.740 -0.055 0.000 0.251 326 N C -0.642 174.873 175.510 0.007 0.000 1.101 326 N CA 1.016 54.070 53.050 0.007 0.000 0.764 326 N CB -1.217 37.274 38.487 0.007 0.000 1.122 326 N HN 0.811 nan 8.380 nan 0.000 0.561 327 Q N 0.405 120.210 119.800 0.009 0.000 2.340 327 Q HA 0.399 4.706 4.340 -0.055 0.000 0.249 327 Q C -0.385 175.619 176.000 0.006 0.000 0.957 327 Q CA -0.288 55.521 55.803 0.010 0.000 0.882 327 Q CB 0.945 29.693 28.738 0.015 0.000 1.235 327 Q HN 0.102 nan 8.270 nan 0.000 0.439 328 V N 4.773 124.690 119.914 0.006 0.000 2.407 328 V HA 0.156 4.243 4.120 -0.055 0.000 0.278 328 V C 0.595 176.692 176.094 0.004 0.000 1.037 328 V CA -0.204 62.098 62.300 0.004 0.000 0.900 328 V CB 1.129 32.955 31.823 0.005 0.000 0.983 328 V HN 0.803 nan 8.190 nan 0.000 0.459 329 V N 1.342 121.257 119.914 0.003 0.000 3.330 329 V HA 0.850 4.937 4.120 -0.055 0.000 0.309 329 V C 0.516 176.620 176.094 0.017 0.000 1.481 329 V CA 0.637 62.940 62.300 0.005 0.000 1.068 329 V CB -0.024 31.799 31.823 -0.000 0.000 0.935 329 V HN 1.029 nan 8.190 nan 0.000 0.453 330 G N -0.333 108.479 108.800 0.021 0.000 2.364 330 G HA2 0.539 4.466 3.960 -0.055 0.000 0.286 330 G HA3 0.539 4.466 3.960 -0.055 0.000 0.286 330 G C -1.226 173.695 174.900 0.036 0.000 1.241 330 G CA 0.276 45.402 45.100 0.044 0.000 0.887 330 G HN 0.196 nan 8.290 nan 0.000 0.484 331 T N 0.406 114.995 114.554 0.058 0.000 2.952 331 T HA 0.590 4.907 4.350 -0.055 0.000 0.305 331 T C -0.682 174.039 174.700 0.034 0.000 1.064 331 T CA -0.271 61.847 62.100 0.031 0.000 1.008 331 T CB 1.555 70.438 68.868 0.025 0.000 1.078 331 T HN 0.537 nan 8.240 nan 0.000 0.459 332 I N 3.231 123.773 120.570 -0.047 0.000 2.359 332 I HA 0.408 4.544 4.170 -0.055 0.000 0.294 332 I C -0.197 175.788 176.117 -0.220 0.000 0.987 332 I CA -0.887 60.297 61.300 -0.194 0.000 1.225 332 I CB 1.115 38.845 38.000 -0.450 0.000 1.366 332 I HN 0.434 nan 8.210 nan 0.000 0.466 333 N N 6.506 125.044 118.700 -0.270 0.000 2.443 333 N HA 0.406 5.113 4.740 -0.055 0.000 0.269 333 N C -1.225 174.111 175.510 -0.290 0.000 0.985 333 N CA -0.402 52.551 53.050 -0.162 0.000 0.921 333 N CB 1.781 40.230 38.487 -0.063 0.000 1.195 333 N HN 0.303 nan 8.380 nan 0.000 0.492 334 F N 1.243 121.192 119.950 -0.002 0.000 2.410 334 F HA 0.335 4.829 4.527 -0.054 0.000 0.349 334 F C 0.834 176.643 175.800 0.015 0.000 1.117 334 F CA -0.425 57.577 58.000 0.004 0.000 1.104 334 F CB 1.276 40.269 39.000 -0.012 0.000 1.122 334 F HN 0.133 nan 8.300 nan 0.000 0.483 335 Q N 2.750 122.646 119.800 0.161 0.000 2.375 335 Q HA 0.692 4.998 4.340 -0.055 0.000 0.271 335 Q C -1.758 174.299 176.000 0.095 0.000 1.074 335 Q CA -1.155 54.709 55.803 0.102 0.000 0.808 335 Q CB 3.023 31.794 28.738 0.054 0.000 1.327 335 Q HN 0.493 nan 8.270 nan 0.000 0.441 336 L N 3.070 124.338 121.223 0.076 0.000 2.482 336 L HA 0.354 4.661 4.340 -0.055 0.000 0.269 336 L C -1.329 175.570 176.870 0.048 0.000 0.967 336 L CA 0.145 55.023 54.840 0.063 0.000 0.851 336 L CB 1.531 43.631 42.059 0.069 0.000 1.242 336 L HN 0.696 nan 8.230 nan 0.000 0.404 337 D N 3.803 124.226 120.400 0.039 0.000 2.981 337 D HA -0.182 4.425 4.640 -0.055 0.000 0.223 337 D C 1.064 177.379 176.300 0.026 0.000 1.151 337 D CA 1.461 55.479 54.000 0.030 0.000 0.827 337 D CB -1.275 39.542 40.800 0.029 0.000 1.101 337 D HN 1.225 nan 8.370 nan 0.000 0.426 338 G N -0.952 107.864 108.800 0.027 0.000 2.162 338 G HA2 -0.345 3.582 3.960 -0.055 0.000 0.260 338 G HA3 -0.345 3.582 3.960 -0.055 0.000 0.260 338 G C 0.177 175.092 174.900 0.025 0.000 0.976 338 G CA 0.579 45.692 45.100 0.021 0.000 0.655 338 G HN 0.309 nan 8.290 nan 0.000 0.533 339 K N 1.241 121.661 120.400 0.033 0.000 2.265 339 K HA 0.470 4.756 4.320 -0.055 0.000 0.267 339 K C -0.006 176.624 176.600 0.049 0.000 0.994 339 K CA -0.290 56.019 56.287 0.037 0.000 0.860 339 K CB 1.308 33.831 32.500 0.038 0.000 1.099 339 K HN 0.089 nan 8.250 nan 0.000 0.448 340 T N 4.530 119.112 114.554 0.046 0.000 2.743 340 T HA 0.131 4.447 4.350 -0.055 0.000 0.290 340 T C 1.715 176.458 174.700 0.071 0.000 0.908 340 T CA -0.130 62.006 62.100 0.061 0.000 1.092 340 T CB -0.248 68.648 68.868 0.047 0.000 0.882 340 T HN 0.501 nan 8.240 nan 0.000 0.531 341 I N 0.172 120.798 120.570 0.093 0.000 3.419 341 I HA 0.461 4.597 4.170 -0.055 0.000 0.286 341 I C 0.582 176.744 176.117 0.075 0.000 1.268 341 I CA 0.019 61.365 61.300 0.076 0.000 1.414 341 I CB 0.224 38.267 38.000 0.072 0.000 1.074 341 I HN 0.388 nan 8.210 nan 0.000 0.457 342 E N 0.630 120.902 120.200 0.120 0.000 2.388 342 E HA 0.394 4.711 4.350 -0.055 0.000 0.282 342 E C -1.595 175.132 176.600 0.213 0.000 1.026 342 E CA -0.487 55.987 56.400 0.125 0.000 0.820 342 E CB 1.506 31.244 29.700 0.064 0.000 1.226 342 E HN 0.275 nan 8.360 nan 0.000 0.432 343 Q N 2.373 122.262 119.800 0.149 0.000 2.375 343 Q HA 0.675 4.982 4.340 -0.055 0.000 0.271 343 Q C -0.937 175.130 176.000 0.113 0.000 1.074 343 Q CA -1.250 54.626 55.803 0.122 0.000 0.808 343 Q CB 2.021 30.796 28.738 0.060 0.000 1.327 343 Q HN 0.278 nan 8.270 nan 0.000 0.441 344 R N 1.236 121.796 120.500 0.100 0.000 2.698 344 R HA 0.508 4.815 4.340 -0.055 0.000 0.275 344 R C -2.809 173.503 176.300 0.020 0.000 1.001 344 R CA -2.489 53.651 56.100 0.068 0.000 0.896 344 R CB 1.131 31.492 30.300 0.102 0.000 1.218 344 R HN 0.428 nan 8.270 nan 0.000 0.462 345 P HA 0.112 nan 4.420 nan 0.000 0.267 345 P C -0.269 177.022 177.300 -0.016 0.000 1.205 345 P CA -0.175 62.925 63.100 0.001 0.000 0.765 345 P CB 0.605 32.306 31.700 0.003 0.000 0.828 346 L N 5.045 126.257 121.223 -0.020 0.000 2.265 346 L HA 0.387 4.694 4.340 -0.055 0.000 0.288 346 L C 0.000 176.855 176.870 -0.026 0.000 1.058 346 L CA -0.653 54.163 54.840 -0.040 0.000 0.809 346 L CB 0.990 43.024 42.059 -0.041 0.000 1.179 346 L HN 0.187 nan 8.230 nan 0.000 0.429 347 V N 3.378 123.277 119.914 -0.026 0.000 2.919 347 V HA 0.528 4.615 4.120 -0.055 0.000 0.316 347 V C -0.171 175.915 176.094 -0.013 0.000 1.077 347 V CA -0.811 61.481 62.300 -0.014 0.000 0.977 347 V CB 1.912 33.731 31.823 -0.007 0.000 1.039 347 V HN 0.384 nan 8.190 nan 0.000 0.441 348 V N 3.855 123.766 119.914 -0.005 0.000 2.470 348 V HA 0.180 4.267 4.120 -0.055 0.000 0.276 348 V C 1.205 177.300 176.094 0.002 0.000 1.040 348 V CA 0.059 62.358 62.300 -0.001 0.000 1.008 348 V CB 0.746 32.574 31.823 0.007 0.000 0.990 348 V HN 0.861 nan 8.190 nan 0.000 0.477 349 L N 2.986 124.210 121.223 0.002 0.000 2.446 349 L HA 0.197 4.504 4.340 -0.055 0.000 0.219 349 L C 0.735 177.610 176.870 0.008 0.000 1.116 349 L CA 0.518 55.362 54.840 0.005 0.000 0.844 349 L CB 0.015 42.078 42.059 0.007 0.000 0.970 349 L HN 0.638 nan 8.230 nan 0.000 0.457 350 Q N 0.470 120.276 119.800 0.009 0.000 2.268 350 Q HA 0.182 4.489 4.340 -0.055 0.000 0.266 350 Q C -0.790 175.219 176.000 0.015 0.000 1.006 350 Q CA -0.373 55.437 55.803 0.011 0.000 0.824 350 Q CB 1.613 30.357 28.738 0.010 0.000 1.306 350 Q HN 0.121 nan 8.270 nan 0.000 0.424 351 E N 3.798 124.008 120.200 0.017 0.000 2.502 351 E HA 0.070 4.387 4.350 -0.055 0.000 0.261 351 E C -0.795 175.821 176.600 0.027 0.000 0.974 351 E CA 0.332 56.745 56.400 0.022 0.000 0.936 351 E CB 0.474 30.186 29.700 0.021 0.000 0.926 351 E HN 0.639 nan 8.360 nan 0.000 0.459 352 I N 7.746 128.337 120.570 0.035 0.000 2.464 352 I HA 0.246 4.383 4.170 -0.055 0.000 0.277 352 I C -2.161 173.989 176.117 0.055 0.000 1.040 352 I CA -2.329 58.997 61.300 0.044 0.000 1.153 352 I CB 1.407 39.437 38.000 0.050 0.000 1.274 352 I HN 0.409 nan 8.210 nan 0.000 0.469 353 P HA 0.027 nan 4.420 nan 0.000 0.272 353 P C -0.469 176.872 177.300 0.068 0.000 1.223 353 P CA -0.234 62.896 63.100 0.050 0.000 0.784 353 P CB 0.513 32.235 31.700 0.038 0.000 0.923 354 E N 1.100 121.344 120.200 0.072 0.000 2.360 354 E HA 0.179 4.496 4.350 -0.055 0.000 0.269 354 E C 0.831 177.477 176.600 0.076 0.000 1.022 354 E CA -0.486 55.972 56.400 0.096 0.000 0.887 354 E CB 0.304 30.059 29.700 0.092 0.000 0.990 354 E HN 0.502 nan 8.360 nan 0.000 0.426 355 G N 4.622 113.480 108.800 0.096 0.000 2.518 355 G HA2 -0.095 3.832 3.960 -0.055 0.000 0.213 355 G HA3 -0.095 3.832 3.960 -0.055 0.000 0.213 355 G C 0.570 175.506 174.900 0.059 0.000 1.226 355 G CA 0.018 45.160 45.100 0.070 0.000 0.822 355 G HN 0.621 nan 8.290 nan 0.000 0.546 356 N N 0.000 118.747 118.700 0.078 0.000 1.763 356 N HA 0.000 4.707 4.740 -0.055 0.000 0.220 356 N CA 0.000 53.076 53.050 0.043 0.000 0.885 356 N CB 0.000 38.517 38.487 0.051 0.000 1.341 356 N HN 0.000 nan 8.380 nan 0.000 0.667