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 3lc8_1_A DATA FIRST_RESID 3 DATA SEQUENCE EEGKLVIWIN GDKGYNGLAE VGKKFEKDTG IKVTVEHPDK LEEKFPQVAA DATA SEQUENCE TGDGPDIIFW AHDRFGGYAQ SGLLAEITPD KAFQDKLYPF TWDAVRYNGK DATA SEQUENCE LIAYPIAVEA LSLIYNKDLL PNPPKTWEEI PALDRELKAK GKSALMFNLQ DATA SEQUENCE EPYFTWPLIA ADGGYAFKYE NGKYDIKDVG VDNAGAKAGL TFLVDLIKNK DATA SEQUENCE HMNADTDYSI AEAAFNKGET AMTINGPWAW SNIDTSKVNY GVTVLPTFKG DATA SEQUENCE QPSKPFVGVL SAGINAASPN KELAKEFLEN YLLTDEGLEA VNKDKPLGAV DATA SEQUENCE ALKSYEEELA KDPRIAATME NAQKGEIMPN IPQMSAFWYA VRTAVINAAS DATA SEQUENCE GRQTVDEALK DAADPGYDSI IY 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.585 176.600 -0.024 0.000 1.382 3 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 3 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 4 E N -0.544 119.645 120.200 -0.019 0.000 2.428 4 E HA 0.313 4.660 4.350 -0.005 0.000 0.257 4 E C 1.062 177.658 176.600 -0.008 0.000 1.197 4 E CA 0.563 56.955 56.400 -0.013 0.000 0.974 4 E CB 0.448 30.142 29.700 -0.010 0.000 0.976 4 E HN 0.380 nan 8.360 nan 0.000 0.463 5 G N 0.979 109.778 108.800 -0.000 0.000 2.141 5 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.242 5 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.242 5 G C -0.074 174.831 174.900 0.009 0.000 0.982 5 G CA 0.764 45.866 45.100 0.004 0.000 0.662 5 G HN 0.554 nan 8.290 nan 0.000 0.527 6 K N -1.459 118.946 120.400 0.009 0.000 2.556 6 K HA 0.838 5.155 4.320 -0.005 0.000 0.289 6 K C -1.207 175.386 176.600 -0.012 0.000 1.040 6 K CA -1.361 54.930 56.287 0.007 0.000 0.894 6 K CB 1.185 33.681 32.500 -0.006 0.000 1.547 6 K HN 0.226 nan 8.250 nan 0.000 0.417 7 L N 1.524 122.721 121.223 -0.043 0.000 2.376 7 L HA 0.522 4.859 4.340 -0.005 0.000 0.275 7 L C -1.157 175.659 176.870 -0.091 0.000 0.987 7 L CA -1.260 53.519 54.840 -0.103 0.000 0.828 7 L CB 2.172 44.091 42.059 -0.234 0.000 1.249 7 L HN 0.389 nan 8.230 nan 0.000 0.409 8 V N 4.706 124.579 119.914 -0.068 0.000 2.435 8 V HA 0.516 4.633 4.120 -0.005 0.000 0.290 8 V C -0.003 176.086 176.094 -0.009 0.000 1.030 8 V CA -0.321 61.966 62.300 -0.023 0.000 0.881 8 V CB 2.133 33.942 31.823 -0.024 0.000 0.983 8 V HN 0.505 nan 8.190 nan 0.000 0.445 9 I N 3.483 124.117 120.570 0.107 0.000 2.498 9 I HA 0.443 4.609 4.170 -0.005 0.000 0.290 9 I C -1.252 175.133 176.117 0.447 0.000 1.032 9 I CA -0.467 60.961 61.300 0.213 0.000 1.073 9 I CB 2.310 40.425 38.000 0.193 0.000 1.251 9 I HN 0.515 nan 8.210 nan 0.000 0.426 10 W N 6.991 128.399 121.300 0.180 0.000 2.529 10 W HA 0.696 5.352 4.660 -0.006 0.000 0.321 10 W C -0.405 176.273 176.519 0.265 0.000 1.047 10 W CA -0.981 56.464 57.345 0.167 0.000 1.216 10 W CB 1.373 30.914 29.460 0.135 0.000 1.357 10 W HN 0.218 nan 8.180 nan 0.000 0.489 11 I N 2.836 123.619 120.570 0.355 0.000 2.894 11 I HA 0.329 4.496 4.170 -0.005 0.000 0.302 11 I C -0.331 175.940 176.117 0.258 0.000 1.188 11 I CA -0.827 60.645 61.300 0.287 0.000 1.014 11 I CB 1.825 39.833 38.000 0.013 0.000 1.242 11 I HN 0.262 nan 8.210 nan 0.000 0.430 12 N N 2.970 121.852 118.700 0.303 0.000 2.482 12 N HA 0.241 4.978 4.740 -0.005 0.000 0.260 12 N C 0.958 176.587 175.510 0.198 0.000 1.236 12 N CA 0.956 54.175 53.050 0.281 0.000 0.938 12 N CB 1.550 40.186 38.487 0.249 0.000 1.128 12 N HN 0.733 nan 8.380 nan 0.000 0.448 13 G N 0.582 109.488 108.800 0.176 0.000 2.559 13 G HA2 -0.204 3.752 3.960 -0.005 0.000 0.216 13 G HA3 -0.204 3.752 3.960 -0.005 0.000 0.216 13 G C 0.602 175.635 174.900 0.222 0.000 1.126 13 G CA 0.742 45.955 45.100 0.189 0.000 0.778 13 G HN 0.815 nan 8.290 nan 0.000 0.543 14 D N -0.269 120.207 120.400 0.126 0.000 2.328 14 D HA 0.071 4.708 4.640 -0.005 0.000 0.226 14 D C 0.736 177.058 176.300 0.036 0.000 1.066 14 D CA 0.115 54.153 54.000 0.063 0.000 0.861 14 D CB 0.202 41.014 40.800 0.020 0.000 0.912 14 D HN 0.028 nan 8.370 nan 0.000 0.521 15 K N -0.144 120.300 120.400 0.074 0.000 2.245 15 K HA 0.537 4.854 4.320 -0.005 0.000 0.234 15 K C 0.740 177.311 176.600 -0.048 0.000 1.021 15 K CA -0.853 55.446 56.287 0.021 0.000 0.898 15 K CB 1.049 33.564 32.500 0.026 0.000 1.163 15 K HN 0.009 nan 8.250 nan 0.000 0.459 16 G N 1.777 110.523 108.800 -0.090 0.000 3.213 16 G HA2 0.100 4.057 3.960 -0.005 0.000 0.263 16 G HA3 0.100 4.057 3.960 -0.005 0.000 0.263 16 G C 0.825 175.635 174.900 -0.148 0.000 0.829 16 G CA -0.199 44.792 45.100 -0.181 0.000 1.983 16 G HN 0.624 nan 8.290 nan 0.000 0.616 17 Y N -0.126 120.113 120.300 -0.102 0.000 2.274 17 Y HA -0.165 4.381 4.550 -0.006 0.000 0.290 17 Y C 2.106 177.977 175.900 -0.048 0.000 1.145 17 Y CA 1.380 59.425 58.100 -0.091 0.000 1.203 17 Y CB -0.486 37.910 38.460 -0.108 0.000 0.984 17 Y HN 0.380 nan 8.280 nan 0.000 0.533 18 N N 0.702 119.293 118.700 -0.181 0.000 2.142 18 N HA -0.060 4.676 4.740 -0.005 0.000 0.186 18 N C 2.207 177.705 175.510 -0.021 0.000 1.023 18 N CA 1.020 54.036 53.050 -0.057 0.000 0.852 18 N CB -0.502 37.894 38.487 -0.153 0.000 0.998 18 N HN 0.543 nan 8.380 nan 0.000 0.424 19 G N 1.103 109.867 108.800 -0.060 0.000 2.422 19 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.218 19 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.218 19 G C 1.431 176.350 174.900 0.031 0.000 1.146 19 G CA 0.419 45.513 45.100 -0.012 0.000 0.769 19 G HN 0.160 nan 8.290 nan 0.000 0.547 20 L N 1.273 122.515 121.223 0.032 0.000 2.109 20 L HA 0.283 4.619 4.340 -0.005 0.000 0.207 20 L C 2.995 179.945 176.870 0.133 0.000 1.086 20 L CA 1.803 56.688 54.840 0.076 0.000 0.760 20 L CB -0.724 41.336 42.059 0.001 0.000 0.910 20 L HN 0.214 nan 8.230 nan 0.000 0.437 21 A N -0.417 122.468 122.820 0.108 0.000 1.917 21 A HA -0.262 4.055 4.320 -0.005 0.000 0.219 21 A C 2.120 179.770 177.584 0.111 0.000 1.182 21 A CA 2.014 54.116 52.037 0.108 0.000 0.633 21 A CB -0.645 18.422 19.000 0.111 0.000 0.819 21 A HN 0.646 nan 8.150 nan 0.000 0.448 22 E N -0.320 119.940 120.200 0.100 0.000 2.110 22 E HA -0.121 4.225 4.350 -0.005 0.000 0.193 22 E C 1.935 178.626 176.600 0.153 0.000 0.988 22 E CA 1.301 57.763 56.400 0.103 0.000 0.804 22 E CB -0.341 29.403 29.700 0.073 0.000 0.745 22 E HN 0.468 nan 8.360 nan 0.000 0.458 23 V N 1.051 121.080 119.914 0.191 0.000 2.358 23 V HA -0.171 3.946 4.120 -0.005 0.000 0.246 23 V C 2.420 178.770 176.094 0.427 0.000 1.047 23 V CA 1.873 64.348 62.300 0.293 0.000 1.035 23 V CB -1.093 30.890 31.823 0.266 0.000 0.658 23 V HN 0.392 nan 8.190 nan 0.000 0.452 24 G N 0.211 109.214 108.800 0.338 0.000 2.440 24 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.218 24 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.218 24 G C 1.662 176.662 174.900 0.167 0.000 1.154 24 G CA 0.705 45.906 45.100 0.168 0.000 0.767 24 G HN 0.385 nan 8.290 nan 0.000 0.552 25 K N 0.641 121.129 120.400 0.147 0.000 2.057 25 K HA -0.033 4.284 4.320 -0.005 0.000 0.206 25 K C 2.290 178.969 176.600 0.132 0.000 1.050 25 K CA 1.100 57.455 56.287 0.114 0.000 0.935 25 K CB -0.457 32.098 32.500 0.090 0.000 0.715 25 K HN 0.380 nan 8.250 nan 0.000 0.439 26 K N 0.169 120.682 120.400 0.188 0.000 2.009 26 K HA -0.173 4.144 4.320 -0.005 0.000 0.210 26 K C 2.168 178.896 176.600 0.214 0.000 1.049 26 K CA 1.302 57.727 56.287 0.229 0.000 0.929 26 K CB -0.292 32.397 32.500 0.316 0.000 0.714 26 K HN -0.027 nan 8.250 nan 0.000 0.440 27 F N 2.354 122.274 119.950 -0.051 0.000 2.091 27 F HA -0.245 4.277 4.527 -0.009 0.000 0.299 27 F C 2.361 178.050 175.800 -0.185 0.000 1.103 27 F CA 2.312 60.064 58.000 -0.414 0.000 1.228 27 F CB -0.399 38.421 39.000 -0.299 0.000 0.984 27 F HN 0.286 nan 8.300 nan 0.000 0.477 28 E N 0.200 120.395 120.200 -0.009 0.000 2.077 28 E HA -0.285 4.062 4.350 -0.005 0.000 0.193 28 E C 2.363 178.913 176.600 -0.084 0.000 0.989 28 E CA 1.500 57.852 56.400 -0.081 0.000 0.800 28 E CB -0.388 29.311 29.700 -0.001 0.000 0.746 28 E HN 0.452 nan 8.360 nan 0.000 0.452 29 K N 0.049 120.437 120.400 -0.019 0.000 2.044 29 K HA -0.203 4.113 4.320 -0.005 0.000 0.210 29 K C 1.498 178.080 176.600 -0.029 0.000 1.049 29 K CA 2.051 58.336 56.287 -0.003 0.000 0.927 29 K CB 0.009 32.534 32.500 0.043 0.000 0.713 29 K HN 0.178 nan 8.250 nan 0.000 0.443 30 D N -1.142 119.231 120.400 -0.045 0.000 2.162 30 D HA -0.086 4.551 4.640 -0.005 0.000 0.203 30 D C 1.789 178.002 176.300 -0.145 0.000 0.967 30 D CA 1.686 55.662 54.000 -0.040 0.000 0.840 30 D CB 0.069 40.919 40.800 0.083 0.000 0.972 30 D HN 0.447 nan 8.370 nan 0.000 0.482 31 T N -4.242 110.121 114.554 -0.318 0.000 2.971 31 T HA 0.353 4.700 4.350 -0.005 0.000 0.252 31 T C 1.706 176.255 174.700 -0.252 0.000 1.022 31 T CA 0.707 62.585 62.100 -0.370 0.000 0.980 31 T CB 0.747 69.157 68.868 -0.764 0.000 1.044 31 T HN 0.158 nan 8.240 nan 0.000 0.501 32 G N 1.816 110.494 108.800 -0.204 0.000 2.162 32 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.260 32 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.260 32 G C 0.019 174.850 174.900 -0.115 0.000 0.976 32 G CA 0.163 45.189 45.100 -0.123 0.000 0.655 32 G HN 0.584 nan 8.290 nan 0.000 0.533 33 I N 1.211 121.674 120.570 -0.178 0.000 2.371 33 I HA 0.243 4.410 4.170 -0.005 0.000 0.290 33 I C 0.799 176.913 176.117 -0.006 0.000 1.028 33 I CA -0.413 60.840 61.300 -0.078 0.000 1.345 33 I CB 1.075 39.050 38.000 -0.042 0.000 1.407 33 I HN 0.066 nan 8.210 nan 0.000 0.501 34 K N 5.226 125.629 120.400 0.005 0.000 2.276 34 K HA 0.431 4.747 4.320 -0.005 0.000 0.283 34 K C -0.707 175.897 176.600 0.007 0.000 1.044 34 K CA -0.445 55.848 56.287 0.010 0.000 0.944 34 K CB 1.478 33.979 32.500 0.003 0.000 1.012 34 K HN 0.286 nan 8.250 nan 0.000 0.472 35 V N 3.064 122.973 119.914 -0.008 0.000 2.378 35 V HA 0.197 4.314 4.120 -0.005 0.000 0.288 35 V C -0.062 176.007 176.094 -0.042 0.000 1.016 35 V CA -0.776 61.473 62.300 -0.085 0.000 0.840 35 V CB 1.481 33.186 31.823 -0.197 0.000 0.994 35 V HN 0.913 nan 8.190 nan 0.000 0.431 36 T N 2.207 116.745 114.554 -0.027 0.000 2.779 36 T HA 0.722 5.069 4.350 -0.005 0.000 0.280 36 T C -0.637 174.095 174.700 0.054 0.000 0.987 36 T CA -0.681 61.433 62.100 0.023 0.000 0.966 36 T CB 1.470 70.360 68.868 0.037 0.000 0.933 36 T HN 0.234 nan 8.240 nan 0.000 0.442 37 V N 3.672 123.632 119.914 0.077 0.000 2.394 37 V HA 0.470 4.587 4.120 -0.005 0.000 0.282 37 V C 0.121 176.290 176.094 0.125 0.000 1.031 37 V CA -0.619 61.752 62.300 0.119 0.000 0.881 37 V CB 0.970 32.867 31.823 0.123 0.000 0.982 37 V HN 0.947 nan 8.190 nan 0.000 0.451 38 E N 2.392 122.678 120.200 0.143 0.000 2.277 38 E HA 0.545 4.892 4.350 -0.005 0.000 0.266 38 E C -1.095 175.455 176.600 -0.084 0.000 0.901 38 E CA -0.807 55.584 56.400 -0.014 0.000 0.782 38 E CB 1.993 31.653 29.700 -0.067 0.000 1.228 38 E HN 0.985 nan 8.360 nan 0.000 0.424 39 H N -0.684 118.174 119.070 -0.355 0.000 2.340 39 H HA 0.392 4.944 4.556 -0.005 0.000 0.233 39 H C -2.651 172.460 175.328 -0.362 0.000 1.435 39 H CA -2.461 53.358 56.048 -0.381 0.000 1.389 39 H CB -0.351 29.022 29.762 -0.649 0.000 1.491 39 H HN 0.119 nan 8.280 nan 0.000 0.518 40 P HA 0.041 nan 4.420 nan 0.000 0.271 40 P C -0.048 177.076 177.300 -0.293 0.000 1.216 40 P CA -0.253 62.543 63.100 -0.508 0.000 0.776 40 P CB 0.890 32.095 31.700 -0.825 0.000 0.881 41 D N 2.693 122.963 120.400 -0.216 0.000 2.488 41 D HA -0.036 4.601 4.640 -0.005 0.000 0.238 41 D C 0.619 176.836 176.300 -0.138 0.000 1.138 41 D CA 0.542 54.471 54.000 -0.119 0.000 0.873 41 D CB 0.136 40.879 40.800 -0.095 0.000 1.183 41 D HN 0.372 nan 8.370 nan 0.000 0.458 42 K N 0.499 120.848 120.400 -0.084 0.000 3.129 42 K HA -0.233 4.084 4.320 -0.005 0.000 0.273 42 K C 1.240 177.738 176.600 -0.170 0.000 1.123 42 K CA 0.228 56.452 56.287 -0.105 0.000 0.800 42 K CB -1.658 30.793 32.500 -0.082 0.000 1.238 42 K HN 0.387 nan 8.250 nan 0.000 0.492 43 L N -0.118 120.976 121.223 -0.216 0.000 2.131 43 L HA -0.127 4.209 4.340 -0.005 0.000 0.210 43 L C 2.295 179.094 176.870 -0.119 0.000 1.092 43 L CA 2.043 56.759 54.840 -0.208 0.000 0.759 43 L CB -0.398 41.567 42.059 -0.157 0.000 0.903 43 L HN 0.298 nan 8.230 nan 0.000 0.435 44 E N 0.783 120.694 120.200 -0.481 0.000 2.285 44 E HA -0.205 4.142 4.350 -0.005 0.000 0.194 44 E C 1.594 178.155 176.600 -0.065 0.000 0.997 44 E CA 1.340 57.455 56.400 -0.476 0.000 0.845 44 E CB -0.354 28.516 29.700 -1.383 0.000 0.782 44 E HN 0.802 nan 8.360 nan 0.000 0.491 45 E N 0.983 121.137 120.200 -0.078 0.000 2.122 45 E HA 0.002 4.349 4.350 -0.005 0.000 0.190 45 E C 2.038 178.663 176.600 0.041 0.000 0.977 45 E CA 0.551 56.954 56.400 0.004 0.000 0.820 45 E CB 0.103 29.790 29.700 -0.021 0.000 0.770 45 E HN 0.199 nan 8.360 nan 0.000 0.462 46 K N 0.394 120.826 120.400 0.054 0.000 2.148 46 K HA -0.119 4.197 4.320 -0.005 0.000 0.204 46 K C 1.905 178.636 176.600 0.219 0.000 1.050 46 K CA 0.907 57.265 56.287 0.118 0.000 0.942 46 K CB -0.157 32.397 32.500 0.090 0.000 0.724 46 K HN 0.075 nan 8.250 nan 0.000 0.446 47 F N 2.708 122.735 119.950 0.128 0.000 2.126 47 F HA -0.133 4.392 4.527 -0.004 0.000 0.299 47 F C -1.127 174.522 175.800 -0.252 0.000 1.096 47 F CA 1.120 59.083 58.000 -0.062 0.000 1.255 47 F CB -0.587 38.276 39.000 -0.229 0.000 0.997 47 F HN 0.000 nan 8.300 nan 0.000 0.479 48 P HA -0.139 nan 4.420 nan 0.000 0.220 48 P C 1.245 178.377 177.300 -0.280 0.000 1.152 48 P CA 1.502 64.365 63.100 -0.396 0.000 0.812 48 P CB -0.173 31.458 31.700 -0.114 0.000 0.792 49 Q N -0.159 119.550 119.800 -0.152 0.000 2.061 49 Q HA -0.131 4.206 4.340 -0.005 0.000 0.204 49 Q C 2.101 178.013 176.000 -0.147 0.000 0.984 49 Q CA 2.273 58.011 55.803 -0.109 0.000 0.846 49 Q CB -0.640 28.072 28.738 -0.044 0.000 0.902 49 Q HN 0.244 nan 8.270 nan 0.000 0.421 50 V N -3.553 116.255 119.914 -0.176 0.000 2.725 50 V HA 0.167 4.283 4.120 -0.005 0.000 0.247 50 V C 1.934 177.840 176.094 -0.313 0.000 1.058 50 V CA 1.123 63.315 62.300 -0.181 0.000 1.080 50 V CB -0.583 31.194 31.823 -0.075 0.000 0.713 50 V HN 0.243 nan 8.190 nan 0.000 0.465 51 A N 0.976 123.467 122.820 -0.549 0.000 1.929 51 A HA 0.248 4.565 4.320 -0.005 0.000 0.216 51 A C 2.449 179.791 177.584 -0.403 0.000 1.176 51 A CA 1.756 53.426 52.037 -0.612 0.000 0.628 51 A CB -1.003 17.308 19.000 -1.149 0.000 0.816 51 A HN 0.935 nan 8.150 nan 0.000 0.444 52 A N 0.004 122.607 122.820 -0.361 0.000 2.032 52 A HA -0.067 4.250 4.320 -0.005 0.000 0.221 52 A C 1.827 179.310 177.584 -0.168 0.000 1.165 52 A CA 1.956 53.854 52.037 -0.232 0.000 0.645 52 A CB -1.184 17.706 19.000 -0.184 0.000 0.807 52 A HN 0.845 nan 8.150 nan 0.000 0.453 53 T N -3.593 110.861 114.554 -0.167 0.000 3.273 53 T HA 0.454 4.801 4.350 -0.005 0.000 0.242 53 T C 1.044 175.661 174.700 -0.139 0.000 1.228 53 T CA 0.471 62.495 62.100 -0.127 0.000 1.173 53 T CB -0.401 68.407 68.868 -0.101 0.000 1.134 53 T HN 1.372 nan 8.240 nan 0.000 0.635 54 G N 2.038 110.745 108.800 -0.155 0.000 2.429 54 G HA2 -0.288 3.669 3.960 -0.005 0.000 0.314 54 G HA3 -0.288 3.669 3.960 -0.005 0.000 0.314 54 G C -0.059 174.750 174.900 -0.151 0.000 0.957 54 G CA 1.017 46.028 45.100 -0.149 0.000 0.806 54 G HN 0.679 nan 8.290 nan 0.000 0.511 55 D N -1.031 119.263 120.400 -0.176 0.000 2.541 55 D HA 0.666 5.302 4.640 -0.005 0.000 0.276 55 D C 0.988 177.138 176.300 -0.251 0.000 1.190 55 D CA 0.648 54.547 54.000 -0.168 0.000 1.095 55 D CB 0.366 41.093 40.800 -0.121 0.000 1.173 55 D HN 1.079 nan 8.370 nan 0.000 0.604 56 G N -0.573 108.073 108.800 -0.257 0.000 2.566 56 G HA2 -0.016 3.941 3.960 -0.005 0.000 0.599 56 G HA3 -0.016 3.941 3.960 -0.005 0.000 0.599 56 G C -2.717 171.894 174.900 -0.481 0.000 1.292 56 G CA -0.827 44.005 45.100 -0.447 0.000 0.922 56 G HN 0.430 nan 8.290 nan 0.000 0.514 57 P HA 0.314 nan 4.420 nan 0.000 0.274 57 P C -0.003 177.127 177.300 -0.284 0.000 1.256 57 P CA -0.108 62.627 63.100 -0.607 0.000 0.795 57 P CB 0.846 31.956 31.700 -0.983 0.000 1.038 58 D N -0.426 119.869 120.400 -0.176 0.000 2.213 58 D HA 0.095 4.732 4.640 -0.005 0.000 0.205 58 D C 0.638 176.889 176.300 -0.082 0.000 0.961 58 D CA 1.240 55.178 54.000 -0.105 0.000 0.853 58 D CB 0.395 41.148 40.800 -0.079 0.000 0.967 58 D HN 0.325 nan 8.370 nan 0.000 0.496 59 I N 1.074 121.602 120.570 -0.070 0.000 2.582 59 I HA 0.359 4.526 4.170 -0.005 0.000 0.292 59 I C -0.736 175.398 176.117 0.028 0.000 1.066 59 I CA -0.789 60.496 61.300 -0.024 0.000 1.053 59 I CB 3.274 41.313 38.000 0.065 0.000 1.241 59 I HN -0.204 nan 8.210 nan 0.000 0.421 60 I N 5.157 125.697 120.570 -0.049 0.000 2.545 60 I HA 0.501 4.668 4.170 -0.005 0.000 0.292 60 I C -1.606 174.694 176.117 0.306 0.000 1.040 60 I CA -0.505 60.859 61.300 0.107 0.000 1.068 60 I CB 1.748 39.545 38.000 -0.339 0.000 1.251 60 I HN 0.394 nan 8.210 nan 0.000 0.424 61 F N 7.660 127.835 119.950 0.375 0.000 2.411 61 F HA 0.508 5.031 4.527 -0.008 0.000 0.352 61 F C -0.435 175.684 175.800 0.530 0.000 1.123 61 F CA -0.211 58.034 58.000 0.408 0.000 1.044 61 F CB 1.281 40.455 39.000 0.289 0.000 1.135 61 F HN 0.442 nan 8.300 nan 0.000 0.461 62 W N 1.977 123.421 121.300 0.240 0.000 3.005 62 W HA 0.606 5.263 4.660 -0.005 0.000 0.343 62 W C -1.264 175.065 176.519 -0.316 0.000 1.243 62 W CA -1.367 55.983 57.345 0.008 0.000 1.186 62 W CB 1.597 31.124 29.460 0.112 0.000 1.453 62 W HN 0.556 nan 8.180 nan 0.000 0.575 63 A N 2.906 125.283 122.820 -0.737 0.000 2.567 63 A HA -0.087 4.230 4.320 -0.005 0.000 0.240 63 A C 1.471 178.737 177.584 -0.530 0.000 1.053 63 A CA 1.162 52.894 52.037 -0.509 0.000 0.755 63 A CB -0.253 18.431 19.000 -0.526 0.000 0.978 63 A HN 0.791 nan 8.150 nan 0.000 0.507 64 H N 2.389 121.180 119.070 -0.465 0.000 2.460 64 H HA -0.197 4.356 4.556 -0.004 0.000 0.297 64 H C 0.950 176.129 175.328 -0.249 0.000 1.103 64 H CA 1.770 57.566 56.048 -0.420 0.000 1.292 64 H CB -0.276 29.377 29.762 -0.181 0.000 1.376 64 H HN 0.796 nan 8.280 nan 0.000 0.531 65 D N 0.897 120.685 120.400 -1.019 0.000 2.194 65 D HA -0.138 4.499 4.640 -0.005 0.000 0.204 65 D C 2.267 178.369 176.300 -0.330 0.000 0.964 65 D CA 0.475 54.029 54.000 -0.745 0.000 0.846 65 D CB -0.527 39.872 40.800 -0.668 0.000 0.962 65 D HN 0.238 nan 8.370 nan 0.000 0.490 66 R N 0.283 120.632 120.500 -0.253 0.000 2.152 66 R HA 0.008 4.345 4.340 -0.005 0.000 0.232 66 R C 2.134 178.228 176.300 -0.344 0.000 1.117 66 R CA 0.854 56.807 56.100 -0.245 0.000 0.981 66 R CB -0.961 29.269 30.300 -0.117 0.000 0.870 66 R HN 0.278 nan 8.270 nan 0.000 0.451 67 F N -1.268 118.465 119.950 -0.361 0.000 2.293 67 F HA -0.015 4.508 4.527 -0.007 0.000 0.300 67 F C 2.258 177.942 175.800 -0.193 0.000 1.086 67 F CA 0.164 58.006 58.000 -0.263 0.000 1.375 67 F CB -0.265 38.713 39.000 -0.035 0.000 1.045 67 F HN 0.300 nan 8.300 nan 0.000 0.516 68 G N 0.763 109.582 108.800 0.033 0.000 2.491 68 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.218 68 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.218 68 G C 1.880 176.693 174.900 -0.146 0.000 1.180 68 G CA 1.001 46.088 45.100 -0.021 0.000 0.774 68 G HN 0.445 nan 8.290 nan 0.000 0.562 69 G N 0.138 108.875 108.800 -0.106 0.000 2.553 69 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.218 69 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.218 69 G C 1.633 176.553 174.900 0.034 0.000 1.195 69 G CA 1.150 46.214 45.100 -0.061 0.000 0.779 69 G HN 0.567 nan 8.290 nan 0.000 0.577 70 Y N 0.977 121.270 120.300 -0.011 0.000 2.128 70 Y HA -0.134 4.413 4.550 -0.006 0.000 0.284 70 Y C 3.344 179.158 175.900 -0.144 0.000 1.154 70 Y CA 0.427 58.519 58.100 -0.015 0.000 1.149 70 Y CB -0.219 38.269 38.460 0.045 0.000 0.976 70 Y HN 0.316 nan 8.280 nan 0.000 0.505 71 A N 0.110 122.839 122.820 -0.151 0.000 1.930 71 A HA -0.279 4.037 4.320 -0.005 0.000 0.217 71 A C 2.096 179.372 177.584 -0.513 0.000 1.175 71 A CA 1.709 53.499 52.037 -0.412 0.000 0.627 71 A CB -0.883 17.659 19.000 -0.764 0.000 0.815 71 A HN 0.542 nan 8.150 nan 0.000 0.443 72 Q N 0.023 119.472 119.800 -0.586 0.000 2.152 72 Q HA -0.161 4.175 4.340 -0.005 0.000 0.206 72 Q C 1.571 177.561 176.000 -0.017 0.000 0.985 72 Q CA 1.947 57.672 55.803 -0.130 0.000 0.863 72 Q CB -0.158 28.584 28.738 0.007 0.000 0.904 72 Q HN 0.568 nan 8.270 nan 0.000 0.422 73 S N -0.933 114.749 115.700 -0.029 0.000 2.631 73 S HA 0.184 4.651 4.470 -0.005 0.000 0.217 73 S C 0.883 175.466 174.600 -0.028 0.000 0.958 73 S CA 0.455 58.649 58.200 -0.010 0.000 0.920 73 S CB 0.467 63.668 63.200 0.002 0.000 0.776 73 S HN 0.706 nan 8.310 nan 0.000 0.517 74 G N 1.508 110.288 108.800 -0.034 0.000 2.160 74 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.251 74 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.251 74 G C 0.505 175.377 174.900 -0.046 0.000 1.008 74 G CA 0.400 45.483 45.100 -0.028 0.000 0.724 74 G HN 0.542 nan 8.290 nan 0.000 0.514 75 L N -1.115 120.081 121.223 -0.045 0.000 2.509 75 L HA 0.382 4.719 4.340 -0.005 0.000 0.222 75 L C 1.209 178.078 176.870 -0.001 0.000 1.123 75 L CA 0.356 55.154 54.840 -0.070 0.000 0.856 75 L CB 0.027 42.013 42.059 -0.122 0.000 0.985 75 L HN 0.216 nan 8.230 nan 0.000 0.456 76 L N -0.053 121.164 121.223 -0.009 0.000 2.346 76 L HA 0.592 4.928 4.340 -0.005 0.000 0.276 76 L C 0.276 177.128 176.870 -0.030 0.000 1.006 76 L CA -0.674 54.144 54.840 -0.036 0.000 0.817 76 L CB 1.817 43.811 42.059 -0.108 0.000 1.272 76 L HN -0.112 nan 8.230 nan 0.000 0.421 77 A N 2.000 124.803 122.820 -0.027 0.000 2.445 77 A HA 0.137 4.453 4.320 -0.005 0.000 0.242 77 A C 0.158 177.738 177.584 -0.006 0.000 1.075 77 A CA -0.183 51.847 52.037 -0.012 0.000 0.777 77 A CB 0.225 19.221 19.000 -0.006 0.000 1.013 77 A HN 0.805 nan 8.150 nan 0.000 0.493 78 E N 1.533 121.735 120.200 0.004 0.000 2.417 78 E HA 0.264 4.611 4.350 -0.005 0.000 0.261 78 E C 0.069 176.658 176.600 -0.018 0.000 1.000 78 E CA -0.224 56.178 56.400 0.002 0.000 0.919 78 E CB 0.143 29.850 29.700 0.010 0.000 0.955 78 E HN 0.543 nan 8.360 nan 0.000 0.455 79 I N 1.678 122.214 120.570 -0.057 0.000 2.713 79 I HA 0.346 4.513 4.170 -0.005 0.000 0.300 79 I C 0.312 176.369 176.117 -0.100 0.000 1.009 79 I CA -0.557 60.683 61.300 -0.099 0.000 1.305 79 I CB 1.657 39.464 38.000 -0.322 0.000 1.430 79 I HN 0.482 nan 8.210 nan 0.000 0.546 80 T N 0.108 114.626 114.554 -0.060 0.000 3.533 80 T HA 0.421 4.768 4.350 -0.005 0.000 0.275 80 T C -2.335 172.344 174.700 -0.035 0.000 1.000 80 T CA -1.117 60.953 62.100 -0.048 0.000 1.015 80 T CB -0.518 68.343 68.868 -0.012 0.000 1.153 80 T HN 0.570 nan 8.240 nan 0.000 0.504 81 P HA 0.230 nan 4.420 nan 0.000 0.268 81 P C -0.197 177.101 177.300 -0.002 0.000 1.205 81 P CA 0.061 63.163 63.100 0.004 0.000 0.771 81 P CB 0.733 32.491 31.700 0.097 0.000 0.858 82 D N 1.286 121.724 120.400 0.063 0.000 2.398 82 D HA 0.024 4.661 4.640 -0.005 0.000 0.247 82 D C 1.215 177.537 176.300 0.037 0.000 1.227 82 D CA -0.477 53.547 54.000 0.039 0.000 0.980 82 D CB 0.613 41.445 40.800 0.054 0.000 1.106 82 D HN 0.189 nan 8.370 nan 0.000 0.493 83 K N -0.038 120.362 120.400 -0.000 0.000 2.097 83 K HA -0.172 4.144 4.320 -0.005 0.000 0.206 83 K C 1.814 178.424 176.600 0.017 0.000 1.049 83 K CA 1.245 57.520 56.287 -0.021 0.000 0.933 83 K CB -0.615 31.871 32.500 -0.024 0.000 0.717 83 K HN 0.544 nan 8.250 nan 0.000 0.442 84 A N 0.563 123.413 122.820 0.050 0.000 1.902 84 A HA -0.164 4.153 4.320 -0.005 0.000 0.217 84 A C 2.056 179.686 177.584 0.076 0.000 1.181 84 A CA 1.273 53.343 52.037 0.055 0.000 0.623 84 A CB -0.743 18.294 19.000 0.062 0.000 0.818 84 A HN 0.451 nan 8.150 nan 0.000 0.443 85 F N 0.672 120.650 119.950 0.047 0.000 2.146 85 F HA -0.164 4.365 4.527 0.003 0.000 0.298 85 F C 2.505 178.410 175.800 0.175 0.000 1.096 85 F CA 2.108 60.173 58.000 0.109 0.000 1.275 85 F CB -0.274 38.810 39.000 0.141 0.000 1.008 85 F HN 0.305 nan 8.300 nan 0.000 0.480 86 Q N -0.210 119.682 119.800 0.154 0.000 2.167 86 Q HA -0.197 4.139 4.340 -0.005 0.000 0.202 86 Q C 1.595 177.709 176.000 0.190 0.000 0.970 86 Q CA 1.446 57.309 55.803 0.101 0.000 0.855 86 Q CB -0.305 28.170 28.738 -0.438 0.000 0.911 86 Q HN 0.368 nan 8.270 nan 0.000 0.438 87 D N 0.916 121.338 120.400 0.038 0.000 2.265 87 D HA -0.129 4.508 4.640 -0.005 0.000 0.208 87 D C 1.252 177.526 176.300 -0.045 0.000 0.977 87 D CA 1.067 55.078 54.000 0.017 0.000 0.871 87 D CB 0.020 40.816 40.800 -0.007 0.000 0.925 87 D HN 0.257 nan 8.370 nan 0.000 0.485 88 K N -0.467 119.848 120.400 -0.143 0.000 2.366 88 K HA 0.004 4.321 4.320 -0.005 0.000 0.198 88 K C 0.236 176.697 176.600 -0.231 0.000 1.044 88 K CA 0.194 56.345 56.287 -0.226 0.000 0.973 88 K CB 0.446 32.725 32.500 -0.368 0.000 0.767 88 K HN 0.051 nan 8.250 nan 0.000 0.475 89 L N 0.347 121.496 121.223 -0.123 0.000 2.334 89 L HA 0.256 4.592 4.340 -0.005 0.000 0.272 89 L C -0.245 176.557 176.870 -0.113 0.000 1.020 89 L CA -0.835 53.906 54.840 -0.165 0.000 0.812 89 L CB 0.476 42.403 42.059 -0.219 0.000 1.264 89 L HN -0.034 nan 8.230 nan 0.000 0.439 90 Y N 2.756 123.063 120.300 0.011 0.000 2.810 90 Y HA -0.047 4.508 4.550 0.009 0.000 0.332 90 Y C -1.266 174.715 175.900 0.134 0.000 1.243 90 Y CA -0.614 57.560 58.100 0.124 0.000 1.537 90 Y CB -0.122 38.498 38.460 0.266 0.000 1.265 90 Y HN 0.560 nan 8.280 nan 0.000 0.572 91 P HA -0.226 nan 4.420 nan 0.000 0.218 91 P C 1.366 178.885 177.300 0.364 0.000 1.148 91 P CA 1.455 64.792 63.100 0.394 0.000 0.822 91 P CB -0.097 31.787 31.700 0.307 0.000 0.784 92 F N 0.065 120.120 119.950 0.176 0.000 2.365 92 F HA -0.101 4.421 4.527 -0.009 0.000 0.300 92 F C 1.744 177.596 175.800 0.086 0.000 1.090 92 F CA 1.559 59.637 58.000 0.129 0.000 1.408 92 F CB -2.280 36.773 39.000 0.089 0.000 1.060 92 F HN -0.106 nan 8.300 nan 0.000 0.534 93 T N -3.306 110.903 114.554 -0.575 0.000 2.867 93 T HA -0.214 4.133 4.350 -0.005 0.000 0.268 93 T C 1.615 176.093 174.700 -0.369 0.000 1.057 93 T CA 1.192 62.894 62.100 -0.665 0.000 1.136 93 T CB -1.293 67.166 68.868 -0.683 0.000 0.874 93 T HN 0.569 nan 8.240 nan 0.000 0.466 94 W N 1.934 123.211 121.300 -0.039 0.000 2.392 94 W HA 0.039 4.689 4.660 -0.016 0.000 0.279 94 W C 2.056 178.600 176.519 0.042 0.000 1.225 94 W CA 0.225 57.581 57.345 0.019 0.000 1.233 94 W CB -0.182 29.305 29.460 0.046 0.000 1.122 94 W HN 0.213 nan 8.180 nan 0.000 0.561 95 D N 0.033 120.583 120.400 0.251 0.000 2.178 95 D HA -0.149 4.487 4.640 -0.005 0.000 0.201 95 D C 2.148 178.564 176.300 0.194 0.000 0.980 95 D CA 1.613 55.765 54.000 0.252 0.000 0.842 95 D CB -0.545 40.432 40.800 0.295 0.000 0.948 95 D HN 0.143 nan 8.370 nan 0.000 0.472 96 A N 0.213 123.051 122.820 0.031 0.000 2.119 96 A HA -0.003 4.313 4.320 -0.005 0.000 0.216 96 A C 1.679 179.334 177.584 0.119 0.000 1.152 96 A CA 0.838 52.825 52.037 -0.084 0.000 0.708 96 A CB 0.058 18.748 19.000 -0.516 0.000 0.805 96 A HN 0.193 nan 8.150 nan 0.000 0.460 97 V N -3.306 116.713 119.914 0.175 0.000 2.915 97 V HA 0.454 4.571 4.120 -0.005 0.000 0.364 97 V C -0.039 176.219 176.094 0.274 0.000 1.354 97 V CA -0.676 61.773 62.300 0.247 0.000 1.213 97 V CB -0.697 31.256 31.823 0.218 0.000 1.268 97 V HN 0.318 nan 8.190 nan 0.000 0.557 98 R N 1.088 121.755 120.500 0.278 0.000 2.445 98 R HA 0.655 4.992 4.340 -0.005 0.000 0.308 98 R C -1.713 174.777 176.300 0.317 0.000 0.961 98 R CA -0.619 55.637 56.100 0.260 0.000 0.862 98 R CB 2.343 32.780 30.300 0.229 0.000 1.144 98 R HN 0.573 nan 8.270 nan 0.000 0.447 99 Y N 2.997 123.382 120.300 0.141 0.000 2.361 99 Y HA 0.139 4.685 4.550 -0.006 0.000 0.328 99 Y C -0.614 175.340 175.900 0.091 0.000 1.044 99 Y CA -0.844 57.333 58.100 0.128 0.000 1.085 99 Y CB 1.276 39.809 38.460 0.122 0.000 1.194 99 Y HN 0.751 nan 8.280 nan 0.000 0.438 100 N N 4.311 122.746 118.700 -0.443 0.000 2.727 100 N HA -0.192 4.545 4.740 -0.005 0.000 0.249 100 N C 0.836 176.305 175.510 -0.069 0.000 1.048 100 N CA 1.945 54.836 53.050 -0.266 0.000 0.714 100 N CB -1.030 37.293 38.487 -0.275 0.000 0.959 100 N HN 1.465 nan 8.380 nan 0.000 0.544 101 G N -1.534 107.254 108.800 -0.021 0.000 2.166 101 G HA2 -0.377 3.579 3.960 -0.005 0.000 0.260 101 G HA3 -0.377 3.579 3.960 -0.005 0.000 0.260 101 G C -0.031 174.888 174.900 0.031 0.000 0.986 101 G CA 1.080 46.184 45.100 0.007 0.000 0.683 101 G HN 0.571 nan 8.290 nan 0.000 0.527 102 K N -0.398 120.043 120.400 0.070 0.000 2.324 102 K HA 0.649 4.965 4.320 -0.005 0.000 0.253 102 K C 0.439 177.102 176.600 0.105 0.000 0.932 102 K CA -0.971 55.359 56.287 0.071 0.000 0.799 102 K CB 1.880 34.431 32.500 0.086 0.000 1.154 102 K HN 0.112 nan 8.250 nan 0.000 0.425 103 L N 4.419 125.677 121.223 0.060 0.000 2.410 103 L HA 0.098 4.434 4.340 -0.005 0.000 0.273 103 L C 0.694 177.599 176.870 0.058 0.000 1.144 103 L CA 0.006 54.890 54.840 0.074 0.000 0.863 103 L CB 0.054 42.104 42.059 -0.016 0.000 1.140 103 L HN 0.715 nan 8.230 nan 0.000 0.463 104 I N 0.130 120.765 120.570 0.107 0.000 4.147 104 I HA 0.666 4.833 4.170 -0.005 0.000 0.329 104 I C 0.238 176.394 176.117 0.065 0.000 1.424 104 I CA -0.232 61.114 61.300 0.076 0.000 1.127 104 I CB 0.468 38.529 38.000 0.103 0.000 1.128 104 I HN 0.446 nan 8.210 nan 0.000 0.417 105 A N -0.353 122.521 122.820 0.091 0.000 2.567 105 A HA 0.697 5.013 4.320 -0.005 0.000 0.291 105 A C -2.093 175.536 177.584 0.074 0.000 1.048 105 A CA -0.544 51.575 52.037 0.138 0.000 0.661 105 A CB 0.307 19.556 19.000 0.416 0.000 1.288 105 A HN 0.097 nan 8.150 nan 0.000 0.424 106 Y N 0.751 121.141 120.300 0.151 0.000 2.326 106 Y HA 0.489 5.034 4.550 -0.008 0.000 0.337 106 Y C -2.181 173.691 175.900 -0.047 0.000 1.023 106 Y CA -1.815 56.350 58.100 0.108 0.000 1.143 106 Y CB 1.364 39.880 38.460 0.095 0.000 1.183 106 Y HN 0.391 nan 8.280 nan 0.000 0.485 107 P HA 0.108 nan 4.420 nan 0.000 0.275 107 P C -0.088 177.182 177.300 -0.051 0.000 1.227 107 P CA 0.152 63.150 63.100 -0.170 0.000 0.781 107 P CB 1.209 32.650 31.700 -0.431 0.000 0.906 108 I N 0.665 121.242 120.570 0.012 0.000 3.518 108 I HA 0.341 4.508 4.170 -0.005 0.000 0.260 108 I C 0.865 177.026 176.117 0.073 0.000 1.148 108 I CA 0.361 61.719 61.300 0.097 0.000 1.440 108 I CB -0.922 37.211 38.000 0.220 0.000 1.485 108 I HN 0.270 nan 8.210 nan 0.000 0.456 109 A N 1.160 124.008 122.820 0.047 0.000 2.515 109 A HA 0.693 5.010 4.320 -0.005 0.000 0.296 109 A C -1.096 176.488 177.584 0.000 0.000 1.094 109 A CA -0.427 51.635 52.037 0.042 0.000 0.718 109 A CB 2.284 21.320 19.000 0.060 0.000 1.307 109 A HN 0.039 nan 8.150 nan 0.000 0.408 110 V N -0.221 119.702 119.914 0.015 0.000 2.604 110 V HA 0.847 4.964 4.120 -0.005 0.000 0.305 110 V C -0.723 175.405 176.094 0.057 0.000 1.043 110 V CA -0.317 61.995 62.300 0.021 0.000 0.888 110 V CB 1.435 33.268 31.823 0.016 0.000 0.995 110 V HN 1.042 nan 8.190 nan 0.000 0.429 111 E N 4.060 124.312 120.200 0.086 0.000 2.248 111 E HA 0.855 5.202 4.350 -0.005 0.000 0.267 111 E C -0.814 175.890 176.600 0.173 0.000 0.877 111 E CA -0.425 56.041 56.400 0.109 0.000 0.759 111 E CB 2.124 31.912 29.700 0.147 0.000 1.182 111 E HN 1.361 nan 8.360 nan 0.000 0.418 112 A N 3.663 126.564 122.820 0.134 0.000 2.609 112 A HA 0.490 4.807 4.320 -0.005 0.000 0.291 112 A C -1.356 176.268 177.584 0.067 0.000 1.096 112 A CA -0.783 51.346 52.037 0.153 0.000 0.684 112 A CB 0.800 19.872 19.000 0.120 0.000 1.282 112 A HN 0.620 nan 8.150 nan 0.000 0.412 113 L N 1.206 122.461 121.223 0.054 0.000 2.461 113 L HA 0.417 4.754 4.340 -0.005 0.000 0.272 113 L C 0.631 177.500 176.870 -0.002 0.000 1.197 113 L CA 0.194 55.032 54.840 -0.003 0.000 0.836 113 L CB 0.974 43.020 42.059 -0.020 0.000 1.105 113 L HN 0.727 nan 8.230 nan 0.000 0.477 114 S N 1.286 116.987 115.700 0.001 0.000 2.704 114 S HA 0.586 5.053 4.470 -0.005 0.000 0.296 114 S C -1.074 173.511 174.600 -0.025 0.000 1.138 114 S CA -0.648 57.557 58.200 0.009 0.000 0.875 114 S CB 1.946 65.190 63.200 0.073 0.000 1.151 114 S HN 0.373 nan 8.310 nan 0.000 0.500 115 L N 2.171 123.368 121.223 -0.043 0.000 2.265 115 L HA 0.578 4.915 4.340 -0.005 0.000 0.288 115 L C -1.294 175.576 176.870 -0.001 0.000 1.058 115 L CA 0.134 54.928 54.840 -0.077 0.000 0.809 115 L CB -0.109 41.868 42.059 -0.136 0.000 1.179 115 L HN 0.520 nan 8.230 nan 0.000 0.429 116 I N 6.698 127.223 120.570 -0.075 0.000 2.354 116 I HA 0.349 4.515 4.170 -0.005 0.000 0.292 116 I C -0.883 175.208 176.117 -0.043 0.000 0.989 116 I CA -0.750 60.474 61.300 -0.127 0.000 1.188 116 I CB 0.997 38.759 38.000 -0.398 0.000 1.342 116 I HN 0.657 nan 8.210 nan 0.000 0.457 117 Y N 4.287 124.614 120.300 0.045 0.000 2.536 117 Y HA 0.523 5.069 4.550 -0.006 0.000 0.347 117 Y C -0.546 175.597 175.900 0.404 0.000 1.000 117 Y CA -1.308 56.926 58.100 0.224 0.000 1.051 117 Y CB 1.066 39.571 38.460 0.076 0.000 1.259 117 Y HN 0.441 nan 8.280 nan 0.000 0.468 118 N N 2.854 121.771 118.700 0.362 0.000 2.469 118 N HA 0.133 4.870 4.740 -0.005 0.000 0.239 118 N C 0.020 175.569 175.510 0.065 0.000 1.053 118 N CA -0.152 52.951 53.050 0.088 0.000 0.937 118 N CB 1.018 39.436 38.487 -0.114 0.000 1.163 118 N HN 0.901 nan 8.380 nan 0.000 0.509 119 K N 1.850 122.209 120.400 -0.069 0.000 2.147 119 K HA -0.120 4.197 4.320 -0.005 0.000 0.205 119 K C 0.441 177.061 176.600 0.033 0.000 1.049 119 K CA 1.169 57.459 56.287 0.006 0.000 0.936 119 K CB 0.324 32.766 32.500 -0.097 0.000 0.722 119 K HN 0.496 nan 8.250 nan 0.000 0.446 120 D N 1.033 121.430 120.400 -0.006 0.000 2.097 120 D HA -0.102 4.535 4.640 -0.005 0.000 0.197 120 D C 1.922 178.226 176.300 0.006 0.000 0.984 120 D CA 1.007 55.002 54.000 -0.008 0.000 0.826 120 D CB -0.134 40.648 40.800 -0.030 0.000 0.973 120 D HN 0.133 nan 8.370 nan 0.000 0.460 121 L N -0.586 120.642 121.223 0.008 0.000 2.156 121 L HA 0.003 4.340 4.340 -0.005 0.000 0.208 121 L C 0.577 177.476 176.870 0.048 0.000 1.095 121 L CA 0.391 55.242 54.840 0.018 0.000 0.770 121 L CB 0.230 42.293 42.059 0.005 0.000 0.914 121 L HN 0.004 nan 8.230 nan 0.000 0.439 122 L N 0.155 121.435 121.223 0.095 0.000 2.457 122 L HA 0.347 4.684 4.340 -0.005 0.000 0.259 122 L C -2.131 174.842 176.870 0.170 0.000 1.377 122 L CA -1.299 53.611 54.840 0.116 0.000 0.887 122 L CB 0.932 43.082 42.059 0.151 0.000 1.085 122 L HN -0.262 nan 8.230 nan 0.000 0.509 123 P HA 0.032 nan 4.420 nan 0.000 0.222 123 P C -0.302 177.033 177.300 0.058 0.000 1.153 123 P CA 0.862 64.034 63.100 0.119 0.000 0.798 123 P CB 0.248 31.981 31.700 0.055 0.000 0.796 124 N N 1.097 119.783 118.700 -0.024 0.000 2.706 124 N HA 0.230 4.967 4.740 -0.005 0.000 0.240 124 N C -2.369 173.027 175.510 -0.190 0.000 1.039 124 N CA -1.492 51.492 53.050 -0.109 0.000 0.888 124 N CB 0.594 39.037 38.487 -0.073 0.000 1.128 124 N HN 0.218 nan 8.380 nan 0.000 0.512 125 P HA 0.273 nan 4.420 nan 0.000 0.272 125 P C -2.566 174.572 177.300 -0.270 0.000 1.240 125 P CA -0.901 61.965 63.100 -0.390 0.000 0.791 125 P CB 0.069 31.294 31.700 -0.793 0.000 0.978 126 P HA 0.176 nan 4.420 nan 0.000 0.279 126 P C 0.285 177.463 177.300 -0.204 0.000 1.239 126 P CA -0.222 62.770 63.100 -0.179 0.000 0.789 126 P CB 0.960 32.569 31.700 -0.152 0.000 0.933 127 K N 0.351 120.657 120.400 -0.156 0.000 2.400 127 K HA 0.082 4.399 4.320 -0.005 0.000 0.194 127 K C 1.045 177.568 176.600 -0.129 0.000 1.033 127 K CA 0.776 56.977 56.287 -0.143 0.000 1.021 127 K CB -0.156 32.281 32.500 -0.104 0.000 0.808 127 K HN 0.651 nan 8.250 nan 0.000 0.505 128 T N -4.056 110.430 114.554 -0.115 0.000 2.893 128 T HA 0.295 4.642 4.350 -0.005 0.000 0.291 128 T C 0.518 175.180 174.700 -0.063 0.000 1.028 128 T CA -0.898 61.167 62.100 -0.058 0.000 0.995 128 T CB 1.094 69.960 68.868 -0.003 0.000 1.051 128 T HN 0.113 nan 8.240 nan 0.000 0.470 129 W N 0.982 122.237 121.300 -0.075 0.000 2.363 129 W HA 0.046 4.703 4.660 -0.006 0.000 0.296 129 W C 2.113 178.621 176.519 -0.019 0.000 1.212 129 W CA 1.076 58.358 57.345 -0.105 0.000 1.260 129 W CB -0.226 29.005 29.460 -0.382 0.000 1.131 129 W HN 0.799 nan 8.180 nan 0.000 0.530 130 E N 0.044 120.337 120.200 0.156 0.000 2.265 130 E HA -0.192 4.155 4.350 -0.005 0.000 0.196 130 E C 1.563 178.300 176.600 0.229 0.000 0.996 130 E CA 1.279 57.824 56.400 0.243 0.000 0.832 130 E CB -0.282 29.503 29.700 0.142 0.000 0.756 130 E HN 0.384 nan 8.360 nan 0.000 0.491 131 E N -0.232 120.045 120.200 0.129 0.000 2.299 131 E HA -0.005 4.342 4.350 -0.005 0.000 0.193 131 E C 1.713 178.344 176.600 0.052 0.000 0.998 131 E CA 0.162 56.599 56.400 0.063 0.000 0.851 131 E CB 0.096 29.796 29.700 0.001 0.000 0.795 131 E HN 0.303 nan 8.360 nan 0.000 0.492 132 I N 1.363 121.992 120.570 0.099 0.000 2.226 132 I HA -0.181 3.985 4.170 -0.005 0.000 0.245 132 I C -0.830 175.236 176.117 -0.086 0.000 1.100 132 I CA 0.946 62.267 61.300 0.035 0.000 1.374 132 I CB -1.305 36.765 38.000 0.117 0.000 1.057 132 I HN 0.060 nan 8.210 nan 0.000 0.413 133 P HA -0.194 nan 4.420 nan 0.000 0.216 133 P C 1.531 178.681 177.300 -0.251 0.000 1.153 133 P CA 1.932 64.707 63.100 -0.542 0.000 0.858 133 P CB -0.003 31.491 31.700 -0.343 0.000 0.789 134 A N -0.700 122.073 122.820 -0.079 0.000 1.898 134 A HA -0.161 4.155 4.320 -0.005 0.000 0.216 134 A C 2.125 179.697 177.584 -0.021 0.000 1.181 134 A CA 1.356 53.381 52.037 -0.020 0.000 0.620 134 A CB -1.684 17.319 19.000 0.005 0.000 0.819 134 A HN 0.152 nan 8.150 nan 0.000 0.442 135 L N 0.605 121.810 121.223 -0.030 0.000 2.043 135 L HA -0.226 4.111 4.340 -0.005 0.000 0.212 135 L C 1.893 178.757 176.870 -0.010 0.000 1.075 135 L CA 2.902 57.730 54.840 -0.019 0.000 0.752 135 L CB -0.816 41.228 42.059 -0.024 0.000 0.891 135 L HN 0.512 nan 8.230 nan 0.000 0.432 136 D N -1.023 119.356 120.400 -0.036 0.000 2.117 136 D HA -0.199 4.437 4.640 -0.005 0.000 0.197 136 D C 2.271 178.610 176.300 0.065 0.000 0.987 136 D CA 1.286 55.297 54.000 0.018 0.000 0.829 136 D CB -0.006 40.804 40.800 0.017 0.000 0.961 136 D HN 0.305 nan 8.370 nan 0.000 0.460 137 R N 0.111 120.648 120.500 0.062 0.000 2.096 137 R HA -0.151 4.186 4.340 -0.005 0.000 0.240 137 R C 2.345 178.671 176.300 0.044 0.000 1.139 137 R CA 1.615 57.757 56.100 0.071 0.000 0.952 137 R CB -0.287 30.055 30.300 0.070 0.000 0.854 137 R HN 0.438 nan 8.270 nan 0.000 0.436 138 E N 0.568 120.785 120.200 0.029 0.000 2.047 138 E HA -0.171 4.175 4.350 -0.005 0.000 0.191 138 E C 2.153 178.767 176.600 0.022 0.000 0.987 138 E CA 1.041 57.453 56.400 0.021 0.000 0.799 138 E CB -0.140 29.567 29.700 0.013 0.000 0.752 138 E HN 0.275 nan 8.360 nan 0.000 0.449 139 L N 1.122 122.360 121.223 0.026 0.000 2.046 139 L HA -0.184 4.152 4.340 -0.005 0.000 0.208 139 L C 2.419 179.307 176.870 0.029 0.000 1.077 139 L CA 0.953 55.810 54.840 0.027 0.000 0.747 139 L CB -0.355 41.724 42.059 0.033 0.000 0.896 139 L HN 0.010 nan 8.230 nan 0.000 0.432 140 K N 0.265 120.689 120.400 0.040 0.000 2.152 140 K HA -0.157 4.159 4.320 -0.005 0.000 0.206 140 K C 2.109 178.725 176.600 0.026 0.000 1.048 140 K CA 1.487 57.797 56.287 0.038 0.000 0.933 140 K CB -0.428 32.103 32.500 0.052 0.000 0.721 140 K HN 0.322 nan 8.250 nan 0.000 0.447 141 A N 1.473 124.308 122.820 0.024 0.000 2.067 141 A HA -0.139 4.178 4.320 -0.005 0.000 0.219 141 A C 1.612 179.203 177.584 0.012 0.000 1.158 141 A CA 1.275 53.322 52.037 0.017 0.000 0.661 141 A CB -0.155 18.855 19.000 0.016 0.000 0.801 141 A HN 0.268 nan 8.150 nan 0.000 0.452 142 K N -1.240 119.167 120.400 0.012 0.000 2.410 142 K HA 0.302 4.619 4.320 -0.005 0.000 0.200 142 K C 0.851 177.454 176.600 0.005 0.000 1.023 142 K CA 0.380 56.671 56.287 0.007 0.000 1.149 142 K CB 0.131 32.635 32.500 0.006 0.000 0.859 142 K HN 0.550 nan 8.250 nan 0.000 0.514 143 G N 1.855 110.660 108.800 0.008 0.000 2.147 143 G HA2 -0.240 3.716 3.960 -0.005 0.000 0.244 143 G HA3 -0.240 3.716 3.960 -0.005 0.000 0.244 143 G C -0.106 174.797 174.900 0.006 0.000 1.005 143 G CA 0.323 45.427 45.100 0.006 0.000 0.713 143 G HN 0.122 nan 8.290 nan 0.000 0.515 144 K N -0.449 119.958 120.400 0.012 0.000 2.261 144 K HA 0.853 5.170 4.320 -0.005 0.000 0.242 144 K C 0.205 176.824 176.600 0.031 0.000 1.083 144 K CA 0.009 56.305 56.287 0.014 0.000 0.880 144 K CB 1.627 34.132 32.500 0.009 0.000 1.353 144 K HN 0.710 nan 8.250 nan 0.000 0.486 145 S N -1.703 114.022 115.700 0.042 0.000 2.632 145 S HA 0.636 5.102 4.470 -0.005 0.000 0.289 145 S C 0.575 175.221 174.600 0.076 0.000 1.115 145 S CA -0.217 58.022 58.200 0.064 0.000 0.889 145 S CB 1.815 65.058 63.200 0.072 0.000 1.116 145 S HN 0.549 nan 8.310 nan 0.000 0.486 146 A N 0.565 123.435 122.820 0.084 0.000 1.872 146 A HA 0.435 4.752 4.320 -0.005 0.000 0.214 146 A C 0.574 178.225 177.584 0.111 0.000 1.187 146 A CA 1.076 53.160 52.037 0.078 0.000 0.614 146 A CB -0.627 18.402 19.000 0.048 0.000 0.826 146 A HN 1.086 nan 8.150 nan 0.000 0.442 147 L N -0.930 120.377 121.223 0.141 0.000 2.464 147 L HA 0.688 5.024 4.340 -0.005 0.000 0.266 147 L C -1.237 175.766 176.870 0.221 0.000 0.965 147 L CA -0.172 54.783 54.840 0.191 0.000 0.833 147 L CB 1.792 43.979 42.059 0.214 0.000 1.296 147 L HN 0.337 nan 8.230 nan 0.000 0.405 148 M N 6.256 126.000 119.600 0.239 0.000 2.327 148 M HA 0.627 5.104 4.480 -0.005 0.000 0.298 148 M C -1.355 175.112 176.300 0.278 0.000 1.065 148 M CA -0.444 54.971 55.300 0.191 0.000 0.916 148 M CB 1.983 34.648 32.600 0.109 0.000 1.630 148 M HN 0.586 nan 8.290 nan 0.000 0.442 149 F N -0.101 119.872 119.950 0.038 0.000 2.685 149 F HA 0.600 5.125 4.527 -0.005 0.000 0.315 149 F C -0.609 175.152 175.800 -0.065 0.000 1.126 149 F CA -1.329 56.664 58.000 -0.011 0.000 0.950 149 F CB 0.989 40.045 39.000 0.094 0.000 1.360 149 F HN 0.461 nan 8.300 nan 0.000 0.469 150 N N 1.840 120.461 118.700 -0.132 0.000 2.423 150 N HA 0.103 4.839 4.740 -0.005 0.000 0.275 150 N C 0.143 175.541 175.510 -0.187 0.000 1.283 150 N CA 0.144 53.016 53.050 -0.296 0.000 0.932 150 N CB 0.353 38.433 38.487 -0.678 0.000 1.185 150 N HN 0.794 nan 8.380 nan 0.000 0.483 151 L N 2.067 123.148 121.223 -0.237 0.000 2.592 151 L HA 0.101 4.437 4.340 -0.005 0.000 0.227 151 L C 1.599 178.456 176.870 -0.022 0.000 1.127 151 L CA 0.046 54.791 54.840 -0.157 0.000 0.884 151 L CB -0.034 41.884 42.059 -0.235 0.000 1.065 151 L HN 0.421 nan 8.230 nan 0.000 0.457 152 Q N 0.045 119.837 119.800 -0.013 0.000 2.311 152 Q HA 0.087 4.424 4.340 -0.005 0.000 0.203 152 Q C 0.274 176.321 176.000 0.079 0.000 0.954 152 Q CA 0.785 56.600 55.803 0.020 0.000 0.885 152 Q CB 0.309 29.050 28.738 0.005 0.000 0.963 152 Q HN 0.328 nan 8.270 nan 0.000 0.471 153 E N 1.087 121.385 120.200 0.165 0.000 2.165 153 E HA 0.177 4.524 4.350 -0.005 0.000 0.266 153 E C -1.831 174.975 176.600 0.342 0.000 0.889 153 E CA -2.128 54.417 56.400 0.242 0.000 0.756 153 E CB 1.903 31.800 29.700 0.329 0.000 1.131 153 E HN -0.089 nan 8.360 nan 0.000 0.411 154 P HA -0.153 nan 4.420 nan 0.000 0.226 154 P C 1.321 178.822 177.300 0.334 0.000 1.153 154 P CA 0.657 63.959 63.100 0.336 0.000 0.777 154 P CB 0.150 32.107 31.700 0.429 0.000 0.794 155 Y N 0.663 120.878 120.300 -0.141 0.000 2.181 155 Y HA -0.246 4.301 4.550 -0.006 0.000 0.284 155 Y C 1.847 177.778 175.900 0.051 0.000 1.179 155 Y CA 1.829 59.791 58.100 -0.231 0.000 1.179 155 Y CB -0.957 37.201 38.460 -0.504 0.000 0.973 155 Y HN -0.214 nan 8.280 nan 0.000 0.519 156 F N -0.811 119.347 119.950 0.346 0.000 2.416 156 F HA -0.059 4.465 4.527 -0.005 0.000 0.296 156 F C 2.544 178.575 175.800 0.385 0.000 1.099 156 F CA 1.425 59.650 58.000 0.374 0.000 1.427 156 F CB -0.825 38.515 39.000 0.567 0.000 1.079 156 F HN 0.101 nan 8.300 nan 0.000 0.536 157 T N -3.391 111.511 114.554 0.579 0.000 3.054 157 T HA -0.160 4.187 4.350 -0.005 0.000 0.259 157 T C 1.917 176.767 174.700 0.251 0.000 1.092 157 T CA 0.116 62.480 62.100 0.441 0.000 1.121 157 T CB -0.763 68.314 68.868 0.349 0.000 0.912 157 T HN 0.482 nan 8.240 nan 0.000 0.489 158 W N 3.030 124.435 121.300 0.175 0.000 2.321 158 W HA -0.089 4.567 4.660 -0.006 0.000 0.306 158 W C -1.640 174.876 176.519 -0.005 0.000 1.217 158 W CA 1.379 58.814 57.345 0.149 0.000 1.257 158 W CB -1.242 28.416 29.460 0.331 0.000 1.145 158 W HN 0.298 nan 8.180 nan 0.000 0.509 159 P HA -0.231 nan 4.420 nan 0.000 0.216 159 P C 1.818 179.001 177.300 -0.196 0.000 1.153 159 P CA 1.766 64.817 63.100 -0.082 0.000 0.858 159 P CB -0.484 31.232 31.700 0.027 0.000 0.789 160 L N -0.884 120.179 121.223 -0.267 0.000 2.056 160 L HA -0.082 4.255 4.340 -0.005 0.000 0.207 160 L C 2.186 178.742 176.870 -0.524 0.000 1.078 160 L CA 1.587 56.096 54.840 -0.552 0.000 0.749 160 L CB -1.181 40.286 42.059 -0.987 0.000 0.901 160 L HN -0.144 nan 8.230 nan 0.000 0.433 161 I N -0.083 120.184 120.570 -0.505 0.000 2.194 161 I HA -0.322 3.845 4.170 -0.005 0.000 0.246 161 I C 2.393 178.143 176.117 -0.612 0.000 1.093 161 I CA 1.444 62.413 61.300 -0.553 0.000 1.355 161 I CB -0.566 37.075 38.000 -0.598 0.000 1.046 161 I HN 0.371 nan 8.210 nan 0.000 0.413 162 A N 0.173 122.523 122.820 -0.784 0.000 2.169 162 A HA 0.203 4.519 4.320 -0.005 0.000 0.212 162 A C 2.444 179.905 177.584 -0.206 0.000 1.153 162 A CA 0.979 52.709 52.037 -0.512 0.000 0.756 162 A CB -0.472 18.233 19.000 -0.491 0.000 0.813 162 A HN 0.388 nan 8.150 nan 0.000 0.471 163 A N 0.426 123.153 122.820 -0.155 0.000 1.865 163 A HA -0.214 4.103 4.320 -0.005 0.000 0.217 163 A C 1.710 179.306 177.584 0.020 0.000 1.191 163 A CA 1.997 54.025 52.037 -0.014 0.000 0.623 163 A CB -0.531 18.523 19.000 0.089 0.000 0.826 163 A HN 0.433 nan 8.150 nan 0.000 0.444 164 D N -2.233 118.201 120.400 0.058 0.000 2.325 164 D HA 0.329 4.966 4.640 -0.005 0.000 0.234 164 D C 0.913 177.215 176.300 0.004 0.000 1.122 164 D CA 1.062 55.064 54.000 0.004 0.000 0.850 164 D CB -0.148 40.652 40.800 -0.001 0.000 0.921 164 D HN 0.546 nan 8.370 nan 0.000 0.513 165 G N -1.299 107.508 108.800 0.012 0.000 2.227 165 G HA2 -0.094 3.862 3.960 -0.005 0.000 0.168 165 G HA3 -0.094 3.862 3.960 -0.005 0.000 0.168 165 G C 0.674 175.638 174.900 0.107 0.000 1.006 165 G CA -0.281 44.862 45.100 0.071 0.000 0.684 165 G HN 0.539 nan 8.290 nan 0.000 0.489 166 G N 0.214 109.000 108.800 -0.023 0.000 2.491 166 G HA2 0.653 4.610 3.960 -0.005 0.000 0.242 166 G HA3 0.653 4.610 3.960 -0.005 0.000 0.242 166 G C -0.214 174.736 174.900 0.083 0.000 1.266 166 G CA 0.574 45.609 45.100 -0.109 0.000 0.844 166 G HN 1.525 nan 8.290 nan 0.000 0.571 167 Y N -1.807 118.593 120.300 0.167 0.000 2.705 167 Y HA 0.726 5.273 4.550 -0.005 0.000 0.332 167 Y C 0.643 176.786 175.900 0.406 0.000 1.221 167 Y CA -0.738 57.581 58.100 0.366 0.000 1.059 167 Y CB 0.803 39.399 38.460 0.227 0.000 1.298 167 Y HN 0.662 nan 8.280 nan 0.000 0.459 168 A N 0.828 123.902 122.820 0.423 0.000 1.972 168 A HA 0.456 4.772 4.320 -0.005 0.000 0.219 168 A C -0.597 176.679 177.584 -0.513 0.000 1.467 168 A CA 0.731 52.477 52.037 -0.486 0.000 0.631 168 A CB -0.288 18.049 19.000 -1.104 0.000 1.143 168 A HN 0.520 nan 8.150 nan 0.000 0.502 169 F N -0.018 120.011 119.950 0.131 0.000 2.507 169 F HA 0.518 5.041 4.527 -0.006 0.000 0.328 169 F C 0.032 176.034 175.800 0.337 0.000 1.136 169 F CA -1.290 56.838 58.000 0.214 0.000 0.930 169 F CB 1.617 40.636 39.000 0.032 0.000 1.166 169 F HN 0.106 nan 8.300 nan 0.000 0.436 170 K N 2.471 123.135 120.400 0.441 0.000 2.511 170 K HA -0.015 4.302 4.320 -0.005 0.000 0.280 170 K C -1.575 175.138 176.600 0.189 0.000 1.008 170 K CA 0.413 56.740 56.287 0.066 0.000 1.050 170 K CB 0.045 32.543 32.500 -0.004 0.000 0.889 170 K HN 0.526 nan 8.250 nan 0.000 0.484 171 Y N 3.494 123.734 120.300 -0.100 0.000 2.345 171 Y HA 0.410 4.956 4.550 -0.007 0.000 0.331 171 Y C -1.231 174.559 175.900 -0.183 0.000 0.959 171 Y CA -0.966 57.002 58.100 -0.221 0.000 1.204 171 Y CB 1.055 39.363 38.460 -0.253 0.000 1.135 171 Y HN 0.795 nan 8.280 nan 0.000 0.477 172 E N 5.199 125.188 120.200 -0.352 0.000 2.307 172 E HA 0.281 4.628 4.350 -0.005 0.000 0.280 172 E C -0.739 175.681 176.600 -0.301 0.000 0.900 172 E CA -0.355 55.858 56.400 -0.312 0.000 0.790 172 E CB 0.716 30.323 29.700 -0.156 0.000 1.261 172 E HN 0.811 nan 8.360 nan 0.000 0.405 173 N N 2.423 120.936 118.700 -0.311 0.000 2.776 173 N HA -0.205 4.532 4.740 -0.005 0.000 0.250 173 N C 0.488 175.857 175.510 -0.236 0.000 1.112 173 N CA 1.153 54.070 53.050 -0.223 0.000 0.733 173 N CB -1.186 37.218 38.487 -0.137 0.000 1.097 173 N HN 0.961 nan 8.380 nan 0.000 0.558 174 G N -0.226 108.327 108.800 -0.412 0.000 2.147 174 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.244 174 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.244 174 G C -0.105 174.757 174.900 -0.062 0.000 1.005 174 G CA 1.069 46.026 45.100 -0.237 0.000 0.713 174 G HN 0.620 nan 8.290 nan 0.000 0.515 175 K N -0.749 119.564 120.400 -0.146 0.000 2.464 175 K HA 0.582 4.899 4.320 -0.005 0.000 0.253 175 K C -0.875 175.729 176.600 0.008 0.000 0.933 175 K CA -0.997 55.281 56.287 -0.015 0.000 0.801 175 K CB 1.276 33.760 32.500 -0.026 0.000 1.271 175 K HN 0.043 nan 8.250 nan 0.000 0.430 176 Y N 1.548 121.967 120.300 0.198 0.000 2.365 176 Y HA 0.074 4.621 4.550 -0.006 0.000 0.340 176 Y C 0.281 176.208 175.900 0.045 0.000 1.016 176 Y CA -0.294 57.890 58.100 0.140 0.000 1.196 176 Y CB 0.754 39.211 38.460 -0.004 0.000 1.167 176 Y HN 0.454 nan 8.280 nan 0.000 0.509 177 D N 4.915 125.437 120.400 0.203 0.000 2.393 177 D HA 0.071 4.708 4.640 -0.005 0.000 0.232 177 D C 0.982 177.387 176.300 0.176 0.000 1.192 177 D CA -0.174 53.911 54.000 0.141 0.000 0.882 177 D CB 0.444 41.318 40.800 0.123 0.000 1.038 177 D HN 0.647 nan 8.370 nan 0.000 0.499 178 I N 0.747 121.335 120.570 0.029 0.000 3.001 178 I HA -0.068 4.098 4.170 -0.005 0.000 0.268 178 I C 1.443 177.654 176.117 0.157 0.000 1.267 178 I CA 0.264 61.531 61.300 -0.055 0.000 1.472 178 I CB -0.067 37.725 38.000 -0.347 0.000 1.089 178 I HN 0.071 nan 8.210 nan 0.000 0.468 179 K N 0.819 121.298 120.400 0.132 0.000 2.288 179 K HA -0.051 4.265 4.320 -0.005 0.000 0.201 179 K C 0.252 176.963 176.600 0.185 0.000 1.048 179 K CA 0.659 57.027 56.287 0.135 0.000 0.956 179 K CB -0.092 32.460 32.500 0.087 0.000 0.746 179 K HN 0.265 nan 8.250 nan 0.000 0.461 180 D N 1.314 121.865 120.400 0.250 0.000 2.477 180 D HA 0.117 4.754 4.640 -0.005 0.000 0.239 180 D C -1.170 175.361 176.300 0.386 0.000 1.102 180 D CA -0.400 53.768 54.000 0.280 0.000 0.901 180 D CB 0.653 41.606 40.800 0.255 0.000 1.026 180 D HN -0.274 nan 8.370 nan 0.000 0.515 181 V N 2.091 122.148 119.914 0.237 0.000 2.481 181 V HA 0.622 4.739 4.120 -0.005 0.000 0.286 181 V C 1.464 177.458 176.094 -0.167 0.000 1.042 181 V CA -0.652 61.685 62.300 0.062 0.000 0.928 181 V CB 1.802 33.641 31.823 0.027 0.000 0.986 181 V HN 0.571 nan 8.190 nan 0.000 0.462 182 G N 1.836 110.257 108.800 -0.630 0.000 3.453 182 G HA2 0.123 4.079 3.960 -0.005 0.000 0.263 182 G HA3 0.123 4.079 3.960 -0.005 0.000 0.263 182 G C 0.810 175.404 174.900 -0.511 0.000 1.060 182 G CA 0.289 44.644 45.100 -1.242 0.000 0.793 182 G HN 0.549 nan 8.290 nan 0.000 0.532 183 V N 1.187 120.996 119.914 -0.174 0.000 3.217 183 V HA 0.040 4.157 4.120 -0.005 0.000 0.264 183 V C 1.314 177.380 176.094 -0.045 0.000 1.135 183 V CA 1.822 64.130 62.300 0.014 0.000 1.142 183 V CB 0.203 32.160 31.823 0.222 0.000 0.754 183 V HN 0.496 nan 8.190 nan 0.000 0.484 184 D N -0.647 119.708 120.400 -0.075 0.000 2.538 184 D HA 0.078 4.715 4.640 -0.005 0.000 0.231 184 D C 0.369 176.632 176.300 -0.063 0.000 1.229 184 D CA -0.378 53.589 54.000 -0.056 0.000 0.828 184 D CB -0.633 40.148 40.800 -0.032 0.000 1.035 184 D HN 0.587 nan 8.370 nan 0.000 0.495 185 N N 0.433 119.073 118.700 -0.099 0.000 2.327 185 N HA 0.260 4.997 4.740 -0.005 0.000 0.257 185 N C 1.317 176.803 175.510 -0.040 0.000 1.281 185 N CA 0.047 53.057 53.050 -0.066 0.000 0.942 185 N CB 0.435 38.875 38.487 -0.079 0.000 1.199 185 N HN -0.090 nan 8.380 nan 0.000 0.532 186 A N -0.513 122.298 122.820 -0.015 0.000 1.933 186 A HA 0.021 4.337 4.320 -0.005 0.000 0.218 186 A C 2.042 179.626 177.584 -0.001 0.000 1.175 186 A CA 1.858 53.893 52.037 -0.004 0.000 0.628 186 A CB -1.662 17.340 19.000 0.004 0.000 0.814 186 A HN 0.815 nan 8.150 nan 0.000 0.444 187 G N -0.351 108.445 108.800 -0.006 0.000 2.446 187 G HA2 -0.042 3.914 3.960 -0.005 0.000 0.217 187 G HA3 -0.042 3.914 3.960 -0.005 0.000 0.217 187 G C 1.781 176.664 174.900 -0.029 0.000 1.168 187 G CA 1.580 46.679 45.100 -0.002 0.000 0.771 187 G HN 0.809 nan 8.290 nan 0.000 0.551 188 A N 0.875 123.642 122.820 -0.087 0.000 1.902 188 A HA -0.035 4.282 4.320 -0.005 0.000 0.217 188 A C 2.322 179.852 177.584 -0.091 0.000 1.181 188 A CA 2.125 54.078 52.037 -0.140 0.000 0.623 188 A CB -0.397 18.512 19.000 -0.152 0.000 0.818 188 A HN 0.397 nan 8.150 nan 0.000 0.443 189 K N -0.175 120.197 120.400 -0.046 0.000 2.032 189 K HA -0.069 4.248 4.320 -0.005 0.000 0.209 189 K C 2.293 178.900 176.600 0.011 0.000 1.048 189 K CA 1.267 57.541 56.287 -0.021 0.000 0.927 189 K CB -0.375 32.121 32.500 -0.007 0.000 0.712 189 K HN 0.440 nan 8.250 nan 0.000 0.441 190 A N 1.120 123.976 122.820 0.060 0.000 1.902 190 A HA -0.106 4.211 4.320 -0.005 0.000 0.217 190 A C 2.443 180.121 177.584 0.158 0.000 1.181 190 A CA 1.977 54.119 52.037 0.175 0.000 0.623 190 A CB -1.278 17.869 19.000 0.245 0.000 0.818 190 A HN 0.438 nan 8.150 nan 0.000 0.443 191 G N -0.471 108.335 108.800 0.010 0.000 2.402 191 G HA2 -0.100 3.856 3.960 -0.005 0.000 0.216 191 G HA3 -0.100 3.856 3.960 -0.005 0.000 0.216 191 G C 1.470 176.176 174.900 -0.322 0.000 1.162 191 G CA 1.195 46.052 45.100 -0.406 0.000 0.777 191 G HN 0.468 nan 8.290 nan 0.000 0.539 192 L N 0.911 122.030 121.223 -0.174 0.000 2.109 192 L HA 0.092 4.429 4.340 -0.005 0.000 0.207 192 L C 2.865 179.683 176.870 -0.086 0.000 1.086 192 L CA 2.253 57.017 54.840 -0.127 0.000 0.760 192 L CB -0.964 41.045 42.059 -0.083 0.000 0.910 192 L HN 0.158 nan 8.230 nan 0.000 0.437 193 T N -0.444 114.084 114.554 -0.043 0.000 2.720 193 T HA -0.253 4.094 4.350 -0.005 0.000 0.268 193 T C 1.672 176.355 174.700 -0.029 0.000 1.037 193 T CA 2.003 64.093 62.100 -0.016 0.000 1.144 193 T CB -0.605 68.283 68.868 0.034 0.000 0.864 193 T HN 0.363 nan 8.240 nan 0.000 0.444 194 F N 1.244 121.095 119.950 -0.165 0.000 2.095 194 F HA -0.120 4.404 4.527 -0.005 0.000 0.298 194 F C 2.046 177.736 175.800 -0.183 0.000 1.104 194 F CA 0.997 58.874 58.000 -0.205 0.000 1.232 194 F CB -0.419 38.269 39.000 -0.520 0.000 0.987 194 F HN 0.038 nan 8.300 nan 0.000 0.475 195 L N -0.224 120.918 121.223 -0.136 0.000 2.012 195 L HA -0.199 4.138 4.340 -0.005 0.000 0.210 195 L C 2.276 179.077 176.870 -0.115 0.000 1.073 195 L CA 1.670 56.444 54.840 -0.110 0.000 0.748 195 L CB -0.887 41.119 42.059 -0.089 0.000 0.891 195 L HN 0.047 nan 8.230 nan 0.000 0.431 196 V N -0.016 119.834 119.914 -0.106 0.000 2.287 196 V HA -0.341 3.776 4.120 -0.005 0.000 0.248 196 V C 2.291 178.319 176.094 -0.111 0.000 1.053 196 V CA 2.072 64.318 62.300 -0.089 0.000 1.027 196 V CB -0.880 30.904 31.823 -0.066 0.000 0.646 196 V HN 0.487 nan 8.190 nan 0.000 0.447 197 D N 0.046 120.353 120.400 -0.156 0.000 2.123 197 D HA -0.152 4.485 4.640 -0.005 0.000 0.196 197 D C 2.163 178.361 176.300 -0.170 0.000 0.992 197 D CA 1.206 55.101 54.000 -0.174 0.000 0.833 197 D CB -0.392 40.277 40.800 -0.218 0.000 0.954 197 D HN 0.341 nan 8.370 nan 0.000 0.455 198 L N 0.378 121.470 121.223 -0.218 0.000 2.013 198 L HA -0.210 4.127 4.340 -0.005 0.000 0.212 198 L C 2.543 179.394 176.870 -0.031 0.000 1.073 198 L CA 1.002 55.817 54.840 -0.041 0.000 0.753 198 L CB -0.427 41.637 42.059 0.009 0.000 0.890 198 L HN 0.048 nan 8.230 nan 0.000 0.432 199 I N -0.489 120.044 120.570 -0.061 0.000 2.179 199 I HA -0.296 3.871 4.170 -0.005 0.000 0.242 199 I C 2.569 178.630 176.117 -0.093 0.000 1.088 199 I CA 1.362 62.621 61.300 -0.069 0.000 1.357 199 I CB -0.355 37.605 38.000 -0.067 0.000 1.051 199 I HN 0.177 nan 8.210 nan 0.000 0.409 200 K N 0.745 121.088 120.400 -0.095 0.000 2.113 200 K HA -0.186 4.130 4.320 -0.005 0.000 0.208 200 K C 1.249 177.772 176.600 -0.128 0.000 1.047 200 K CA 1.739 57.970 56.287 -0.093 0.000 0.928 200 K CB -0.402 32.050 32.500 -0.079 0.000 0.716 200 K HN 0.464 nan 8.250 nan 0.000 0.446 201 N N 0.395 118.985 118.700 -0.183 0.000 2.314 201 N HA 0.009 4.746 4.740 -0.005 0.000 0.200 201 N C -0.689 174.512 175.510 -0.515 0.000 1.135 201 N CA -0.102 52.761 53.050 -0.313 0.000 0.835 201 N CB 0.481 38.779 38.487 -0.316 0.000 0.989 201 N HN -0.017 nan 8.380 nan 0.000 0.478 202 K N -0.181 120.029 120.400 -0.316 0.000 3.209 202 K HA -0.216 4.101 4.320 -0.005 0.000 0.289 202 K C -0.263 176.199 176.600 -0.230 0.000 1.191 202 K CA 0.730 56.879 56.287 -0.230 0.000 0.851 202 K CB -2.244 30.152 32.500 -0.173 0.000 1.242 202 K HN 0.574 nan 8.250 nan 0.000 0.480 203 H N -0.954 118.113 119.070 -0.006 0.000 2.512 203 H HA 0.242 4.795 4.556 -0.005 0.000 0.279 203 H C 1.195 176.542 175.328 0.032 0.000 0.999 203 H CA 0.690 56.751 56.048 0.022 0.000 1.283 203 H CB 0.300 30.085 29.762 0.037 0.000 1.421 203 H HN 0.277 nan 8.280 nan 0.000 0.554 204 M N -0.099 119.555 119.600 0.090 0.000 2.667 204 M HA 0.249 4.725 4.480 -0.005 0.000 0.286 204 M C -0.571 175.715 176.300 -0.023 0.000 1.270 204 M CA -0.801 54.519 55.300 0.033 0.000 0.826 204 M CB 2.851 35.465 32.600 0.022 0.000 1.743 204 M HN -0.142 nan 8.290 nan 0.000 0.460 205 N N 0.288 118.961 118.700 -0.044 0.000 2.407 205 N HA 0.461 5.198 4.740 -0.005 0.000 0.277 205 N C 0.075 175.543 175.510 -0.071 0.000 0.995 205 N CA 0.038 53.057 53.050 -0.052 0.000 0.903 205 N CB 2.062 40.525 38.487 -0.039 0.000 1.218 205 N HN 0.813 nan 8.380 nan 0.000 0.487 206 A N 2.995 125.777 122.820 -0.065 0.000 2.032 206 A HA -0.162 4.155 4.320 -0.005 0.000 0.221 206 A C 1.189 178.735 177.584 -0.063 0.000 1.165 206 A CA 1.438 53.435 52.037 -0.067 0.000 0.645 206 A CB -0.094 18.875 19.000 -0.052 0.000 0.807 206 A HN 0.731 nan 8.150 nan 0.000 0.453 207 D N -0.376 119.993 120.400 -0.053 0.000 2.355 207 D HA 0.014 4.651 4.640 -0.005 0.000 0.218 207 D C 0.221 176.490 176.300 -0.051 0.000 1.004 207 D CA 0.517 54.492 54.000 -0.043 0.000 0.880 207 D CB -0.303 40.479 40.800 -0.031 0.000 0.911 207 D HN 0.273 nan 8.370 nan 0.000 0.528 208 T N 2.324 116.833 114.554 -0.074 0.000 2.902 208 T HA 0.160 4.506 4.350 -0.005 0.000 0.301 208 T C 0.269 174.914 174.700 -0.092 0.000 1.012 208 T CA -0.109 61.941 62.100 -0.083 0.000 1.151 208 T CB 0.944 69.745 68.868 -0.111 0.000 0.946 208 T HN 0.211 nan 8.240 nan 0.000 0.542 209 D N 1.094 121.456 120.400 -0.064 0.000 2.727 209 D HA 0.163 4.800 4.640 -0.005 0.000 0.264 209 D C 0.889 177.163 176.300 -0.043 0.000 1.101 209 D CA -0.941 53.031 54.000 -0.046 0.000 1.122 209 D CB 0.086 40.884 40.800 -0.003 0.000 1.390 209 D HN 0.339 nan 8.370 nan 0.000 0.606 210 Y N 0.438 120.662 120.300 -0.126 0.000 2.145 210 Y HA -0.161 4.386 4.550 -0.006 0.000 0.286 210 Y C 2.540 178.415 175.900 -0.041 0.000 1.145 210 Y CA 3.179 61.199 58.100 -0.133 0.000 1.148 210 Y CB -0.317 38.071 38.460 -0.119 0.000 0.981 210 Y HN 0.434 nan 8.280 nan 0.000 0.507 211 S N -0.338 115.481 115.700 0.198 0.000 2.406 211 S HA -0.167 4.300 4.470 -0.005 0.000 0.228 211 S C 1.993 176.610 174.600 0.028 0.000 1.020 211 S CA 1.378 59.658 58.200 0.133 0.000 0.965 211 S CB -0.998 62.281 63.200 0.133 0.000 0.798 211 S HN 0.523 nan 8.310 nan 0.000 0.488 212 I N 2.245 122.818 120.570 0.005 0.000 2.179 212 I HA -0.126 4.041 4.170 -0.005 0.000 0.242 212 I C 3.097 179.200 176.117 -0.022 0.000 1.088 212 I CA 1.245 62.540 61.300 -0.008 0.000 1.357 212 I CB -0.626 37.365 38.000 -0.014 0.000 1.051 212 I HN 0.440 nan 8.210 nan 0.000 0.409 213 A N 0.177 122.959 122.820 -0.062 0.000 1.898 213 A HA -0.255 4.062 4.320 -0.005 0.000 0.216 213 A C 2.310 179.870 177.584 -0.040 0.000 1.181 213 A CA 1.844 53.851 52.037 -0.051 0.000 0.620 213 A CB -0.659 18.287 19.000 -0.089 0.000 0.819 213 A HN 0.499 nan 8.150 nan 0.000 0.442 214 E N 0.018 120.132 120.200 -0.142 0.000 2.077 214 E HA -0.146 4.201 4.350 -0.005 0.000 0.193 214 E C 2.094 178.713 176.600 0.032 0.000 0.989 214 E CA 1.140 57.492 56.400 -0.078 0.000 0.800 214 E CB -0.283 29.336 29.700 -0.135 0.000 0.746 214 E HN 0.521 nan 8.360 nan 0.000 0.452 215 A N 1.218 124.051 122.820 0.021 0.000 1.883 215 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 215 A C 2.419 180.017 177.584 0.024 0.000 1.186 215 A CA 2.000 54.053 52.037 0.027 0.000 0.624 215 A CB -0.874 18.138 19.000 0.021 0.000 0.822 215 A HN 0.441 nan 8.150 nan 0.000 0.444 216 A N -1.467 121.374 122.820 0.033 0.000 1.898 216 A HA -0.004 4.312 4.320 -0.005 0.000 0.216 216 A C 2.071 179.669 177.584 0.023 0.000 1.181 216 A CA 1.548 53.602 52.037 0.029 0.000 0.620 216 A CB -0.700 18.326 19.000 0.043 0.000 0.819 216 A HN 0.616 nan 8.150 nan 0.000 0.442 217 F N 1.298 121.232 119.950 -0.027 0.000 2.102 217 F HA -0.168 4.356 4.527 -0.005 0.000 0.298 217 F C 1.986 177.763 175.800 -0.039 0.000 1.105 217 F CA 2.150 60.132 58.000 -0.030 0.000 1.239 217 F CB -0.378 38.597 39.000 -0.042 0.000 0.991 217 F HN 0.310 nan 8.300 nan 0.000 0.474 218 N N -0.421 118.292 118.700 0.021 0.000 2.459 218 N HA -0.099 4.637 4.740 -0.005 0.000 0.181 218 N C 0.969 176.424 175.510 -0.093 0.000 1.046 218 N CA 0.501 53.532 53.050 -0.032 0.000 0.904 218 N CB -0.048 38.468 38.487 0.048 0.000 0.964 218 N HN 0.292 nan 8.380 nan 0.000 0.444 219 K N 0.041 120.387 120.400 -0.090 0.000 2.387 219 K HA 0.147 4.463 4.320 -0.005 0.000 0.198 219 K C 0.640 177.169 176.600 -0.118 0.000 1.022 219 K CA -0.022 56.216 56.287 -0.081 0.000 1.128 219 K CB 0.846 33.319 32.500 -0.044 0.000 0.853 219 K HN 0.120 nan 8.250 nan 0.000 0.523 220 G N 1.847 110.523 108.800 -0.208 0.000 2.176 220 G HA2 -0.293 3.663 3.960 -0.005 0.000 0.252 220 G HA3 -0.293 3.663 3.960 -0.005 0.000 0.252 220 G C 0.360 175.172 174.900 -0.147 0.000 1.024 220 G CA 0.407 45.369 45.100 -0.230 0.000 0.755 220 G HN 0.467 nan 8.290 nan 0.000 0.507 221 E N -1.135 118.996 120.200 -0.114 0.000 2.340 221 E HA 0.146 4.492 4.350 -0.005 0.000 0.194 221 E C 1.142 177.728 176.600 -0.024 0.000 0.996 221 E CA 0.935 57.303 56.400 -0.052 0.000 0.869 221 E CB 0.520 30.203 29.700 -0.028 0.000 0.835 221 E HN 0.346 nan 8.360 nan 0.000 0.493 222 T N -1.409 113.132 114.554 -0.022 0.000 2.893 222 T HA 0.490 4.836 4.350 -0.005 0.000 0.291 222 T C 0.141 174.885 174.700 0.073 0.000 1.028 222 T CA -0.307 61.826 62.100 0.056 0.000 0.995 222 T CB 1.711 70.654 68.868 0.125 0.000 1.051 222 T HN -0.025 nan 8.240 nan 0.000 0.470 223 A N 3.926 126.820 122.820 0.123 0.000 2.208 223 A HA 0.496 4.813 4.320 -0.005 0.000 0.209 223 A C 0.668 178.470 177.584 0.363 0.000 1.161 223 A CA 0.486 52.617 52.037 0.156 0.000 0.782 223 A CB -0.246 18.823 19.000 0.113 0.000 0.816 223 A HN 0.741 nan 8.150 nan 0.000 0.477 224 M N -2.013 117.828 119.600 0.403 0.000 2.520 224 M HA 0.398 4.875 4.480 -0.005 0.000 0.280 224 M C -0.874 175.548 176.300 0.203 0.000 1.232 224 M CA -0.195 55.288 55.300 0.304 0.000 0.892 224 M CB 2.503 35.174 32.600 0.118 0.000 1.728 224 M HN 0.052 nan 8.290 nan 0.000 0.475 225 T N 1.213 115.704 114.554 -0.105 0.000 2.816 225 T HA 0.775 5.122 4.350 -0.005 0.000 0.299 225 T C -1.955 172.664 174.700 -0.135 0.000 1.230 225 T CA -0.518 61.526 62.100 -0.092 0.000 1.007 225 T CB 1.567 70.287 68.868 -0.248 0.000 1.289 225 T HN 0.574 nan 8.240 nan 0.000 0.508 226 I N 3.660 124.215 120.570 -0.026 0.000 2.389 226 I HA 0.537 4.703 4.170 -0.005 0.000 0.288 226 I C -0.140 176.077 176.117 0.167 0.000 0.999 226 I CA -0.618 60.660 61.300 -0.037 0.000 1.129 226 I CB 1.442 39.293 38.000 -0.248 0.000 1.288 226 I HN 0.501 nan 8.210 nan 0.000 0.444 227 N N 3.083 121.841 118.700 0.096 0.000 3.106 227 N HA 0.566 5.303 4.740 -0.005 0.000 0.253 227 N C -0.941 174.460 175.510 -0.181 0.000 1.506 227 N CA -0.382 52.757 53.050 0.149 0.000 0.876 227 N CB 2.304 40.818 38.487 0.046 0.000 1.452 227 N HN 0.614 nan 8.380 nan 0.000 0.542 228 G N -0.295 108.002 108.800 -0.838 0.000 2.667 228 G HA2 0.514 4.470 3.960 -0.005 0.000 0.310 228 G HA3 0.514 4.470 3.960 -0.005 0.000 0.310 228 G C -2.056 171.876 174.900 -1.613 0.000 1.259 228 G CA -1.130 43.048 45.100 -1.536 0.000 1.019 228 G HN 0.327 nan 8.290 nan 0.000 0.496 229 P HA -0.064 nan 4.420 nan 0.000 0.222 229 P C 1.289 177.916 177.300 -1.121 0.000 1.147 229 P CA 1.007 62.906 63.100 -2.003 0.000 0.790 229 P CB -0.012 30.739 31.700 -1.582 0.000 0.780 230 W N 0.006 121.063 121.300 -0.405 0.000 2.468 230 W HA 0.075 4.732 4.660 -0.006 0.000 0.262 230 W C 1.684 178.159 176.519 -0.073 0.000 1.241 230 W CA 0.912 58.144 57.345 -0.189 0.000 1.232 230 W CB -1.818 27.577 29.460 -0.109 0.000 1.124 230 W HN -0.104 nan 8.180 nan 0.000 0.597 231 A N -0.387 122.247 122.820 -0.310 0.000 2.132 231 A HA 0.097 4.414 4.320 -0.005 0.000 0.213 231 A C 1.530 179.163 177.584 0.081 0.000 1.154 231 A CA 0.583 52.624 52.037 0.007 0.000 0.753 231 A CB -1.084 17.893 19.000 -0.038 0.000 0.826 231 A HN 0.354 nan 8.150 nan 0.000 0.469 232 W N 1.335 122.568 121.300 -0.111 0.000 2.363 232 W HA -0.167 4.488 4.660 -0.008 0.000 0.296 232 W C 2.718 179.213 176.519 -0.041 0.000 1.212 232 W CA 1.244 58.528 57.345 -0.101 0.000 1.260 232 W CB -1.432 28.043 29.460 0.025 0.000 1.131 232 W HN 0.541 nan 8.180 nan 0.000 0.530 233 S N 0.071 115.900 115.700 0.215 0.000 2.406 233 S HA -0.139 4.328 4.470 -0.005 0.000 0.228 233 S C 1.657 176.325 174.600 0.114 0.000 1.020 233 S CA 1.202 59.500 58.200 0.164 0.000 0.965 233 S CB -0.643 62.637 63.200 0.133 0.000 0.798 233 S HN 0.104 nan 8.310 nan 0.000 0.488 234 N N 2.251 121.013 118.700 0.104 0.000 2.166 234 N HA 0.072 4.809 4.740 -0.005 0.000 0.186 234 N C 1.666 177.201 175.510 0.042 0.000 1.019 234 N CA 1.564 54.662 53.050 0.081 0.000 0.856 234 N CB -0.559 37.990 38.487 0.104 0.000 0.993 234 N HN 0.559 nan 8.380 nan 0.000 0.426 235 I N 0.814 121.372 120.570 -0.021 0.000 2.315 235 I HA -0.200 3.967 4.170 -0.005 0.000 0.248 235 I C 1.411 177.510 176.117 -0.029 0.000 1.117 235 I CA 0.902 62.124 61.300 -0.129 0.000 1.404 235 I CB -0.326 37.340 38.000 -0.557 0.000 1.071 235 I HN -0.035 nan 8.210 nan 0.000 0.419 236 D N 1.042 121.484 120.400 0.070 0.000 2.116 236 D HA -0.179 4.458 4.640 -0.005 0.000 0.193 236 D C 2.206 178.563 176.300 0.094 0.000 0.998 236 D CA 1.944 56.039 54.000 0.159 0.000 0.836 236 D CB -0.634 40.267 40.800 0.169 0.000 0.951 236 D HN 0.281 nan 8.370 nan 0.000 0.449 237 T N 0.425 115.021 114.554 0.071 0.000 2.759 237 T HA -0.155 4.192 4.350 -0.005 0.000 0.269 237 T C 2.046 176.770 174.700 0.040 0.000 1.042 237 T CA 1.762 63.894 62.100 0.053 0.000 1.140 237 T CB -0.315 68.583 68.868 0.051 0.000 0.864 237 T HN 0.264 nan 8.240 nan 0.000 0.455 238 S N 0.731 116.451 115.700 0.034 0.000 2.507 238 S HA -0.067 4.399 4.470 -0.005 0.000 0.235 238 S C 1.157 175.764 174.600 0.012 0.000 0.988 238 S CA 0.697 58.907 58.200 0.016 0.000 0.944 238 S CB -0.275 62.926 63.200 0.002 0.000 0.762 238 S HN 0.322 nan 8.310 nan 0.000 0.526 239 K N -0.631 119.790 120.400 0.035 0.000 3.529 239 K HA -0.127 4.190 4.320 -0.005 0.000 0.313 239 K C 0.011 176.629 176.600 0.030 0.000 1.316 239 K CA 0.887 57.194 56.287 0.034 0.000 0.988 239 K CB -2.849 29.659 32.500 0.014 0.000 1.252 239 K HN 0.502 nan 8.250 nan 0.000 0.438 240 V N 2.448 122.373 119.914 0.019 0.000 2.681 240 V HA -0.111 4.006 4.120 -0.005 0.000 0.306 240 V C 1.170 177.323 176.094 0.097 0.000 1.077 240 V CA 0.185 62.484 62.300 -0.002 0.000 1.224 240 V CB 0.411 32.176 31.823 -0.097 0.000 0.879 240 V HN 0.232 nan 8.190 nan 0.000 0.494 241 N N 5.046 123.758 118.700 0.020 0.000 2.549 241 N HA 0.134 4.871 4.740 -0.005 0.000 0.267 241 N C -0.652 174.845 175.510 -0.022 0.000 1.182 241 N CA -0.214 52.825 53.050 -0.017 0.000 1.019 241 N CB -0.277 38.174 38.487 -0.060 0.000 1.380 241 N HN 0.620 nan 8.380 nan 0.000 0.505 242 Y N 0.042 120.256 120.300 -0.143 0.000 2.453 242 Y HA 0.854 5.400 4.550 -0.006 0.000 0.326 242 Y C 0.589 176.244 175.900 -0.407 0.000 1.186 242 Y CA -1.289 56.689 58.100 -0.204 0.000 1.200 242 Y CB 0.912 39.375 38.460 0.005 0.000 1.247 242 Y HN 0.197 nan 8.280 nan 0.000 0.482 243 G N 0.647 109.014 108.800 -0.722 0.000 2.685 243 G HA2 0.620 4.577 3.960 -0.005 0.000 0.298 243 G HA3 0.620 4.577 3.960 -0.005 0.000 0.298 243 G C -1.981 172.707 174.900 -0.353 0.000 1.277 243 G CA -1.168 43.495 45.100 -0.728 0.000 0.986 243 G HN 0.680 nan 8.290 nan 0.000 0.487 244 V N -0.240 119.582 119.914 -0.154 0.000 2.577 244 V HA 0.771 4.887 4.120 -0.005 0.000 0.303 244 V C 0.019 176.148 176.094 0.058 0.000 1.042 244 V CA -0.428 61.849 62.300 -0.037 0.000 0.872 244 V CB 1.587 33.276 31.823 -0.224 0.000 0.998 244 V HN 0.993 nan 8.190 nan 0.000 0.423 245 T N 2.336 116.945 114.554 0.091 0.000 2.754 245 T HA 0.486 4.833 4.350 -0.005 0.000 0.296 245 T C -0.945 173.742 174.700 -0.023 0.000 1.205 245 T CA -0.303 61.815 62.100 0.031 0.000 1.009 245 T CB 1.954 70.826 68.868 0.006 0.000 1.368 245 T HN 0.575 nan 8.240 nan 0.000 0.509 246 V N 3.307 123.187 119.914 -0.055 0.000 2.694 246 V HA 0.267 4.384 4.120 -0.005 0.000 0.306 246 V C 0.242 176.275 176.094 -0.101 0.000 1.054 246 V CA 0.240 62.498 62.300 -0.070 0.000 1.161 246 V CB -0.326 31.453 31.823 -0.073 0.000 0.916 246 V HN 0.681 nan 8.190 nan 0.000 0.490 247 L N 8.615 129.786 121.223 -0.086 0.000 2.467 247 L HA 0.279 4.616 4.340 -0.005 0.000 0.270 247 L C -1.856 174.912 176.870 -0.170 0.000 1.205 247 L CA -1.392 53.371 54.840 -0.130 0.000 0.828 247 L CB 0.057 42.087 42.059 -0.049 0.000 1.101 247 L HN 0.553 nan 8.230 nan 0.000 0.479 248 P HA 0.073 nan 4.420 nan 0.000 0.270 248 P C -0.596 176.674 177.300 -0.050 0.000 1.223 248 P CA -0.475 62.423 63.100 -0.336 0.000 0.785 248 P CB 0.310 31.577 31.700 -0.723 0.000 0.923 249 T N -1.413 113.155 114.554 0.024 0.000 2.882 249 T HA 0.530 4.877 4.350 -0.005 0.000 0.287 249 T C -0.690 174.207 174.700 0.330 0.000 1.014 249 T CA -0.327 61.854 62.100 0.135 0.000 1.049 249 T CB 0.215 69.102 68.868 0.032 0.000 1.001 249 T HN 0.234 nan 8.240 nan 0.000 0.525 250 F N 1.266 121.255 119.950 0.065 0.000 2.547 250 F HA 0.495 5.018 4.527 -0.006 0.000 0.316 250 F C 0.405 176.143 175.800 -0.105 0.000 1.121 250 F CA -1.547 56.409 58.000 -0.073 0.000 0.911 250 F CB 1.457 40.314 39.000 -0.240 0.000 1.179 250 F HN 0.882 nan 8.300 nan 0.000 0.443 251 K N 4.374 124.317 120.400 -0.761 0.000 3.012 251 K HA -0.197 4.120 4.320 -0.005 0.000 0.259 251 K C 0.894 177.320 176.600 -0.289 0.000 0.989 251 K CA 0.910 56.832 56.287 -0.609 0.000 0.728 251 K CB -1.678 30.329 32.500 -0.823 0.000 1.260 251 K HN 1.440 nan 8.250 nan 0.000 0.480 252 G N -0.815 107.881 108.800 -0.174 0.000 2.168 252 G HA2 -0.319 3.637 3.960 -0.005 0.000 0.263 252 G HA3 -0.319 3.637 3.960 -0.005 0.000 0.263 252 G C -0.133 174.725 174.900 -0.071 0.000 0.977 252 G CA 0.625 45.666 45.100 -0.099 0.000 0.659 252 G HN 0.306 nan 8.290 nan 0.000 0.533 253 Q N 0.159 119.921 119.800 -0.064 0.000 2.345 253 Q HA 0.497 4.834 4.340 -0.005 0.000 0.268 253 Q C -2.477 173.531 176.000 0.013 0.000 1.054 253 Q CA -1.975 53.808 55.803 -0.033 0.000 0.835 253 Q CB 2.471 31.181 28.738 -0.046 0.000 1.339 253 Q HN 0.231 nan 8.270 nan 0.000 0.447 254 P HA 0.071 nan 4.420 nan 0.000 0.271 254 P C -0.464 176.864 177.300 0.046 0.000 1.218 254 P CA -0.017 63.095 63.100 0.020 0.000 0.780 254 P CB 0.638 32.333 31.700 -0.009 0.000 0.901 255 S N 2.161 117.912 115.700 0.086 0.000 2.562 255 S HA 0.107 4.573 4.470 -0.005 0.000 0.281 255 S C 0.418 175.030 174.600 0.021 0.000 1.333 255 S CA -0.177 58.076 58.200 0.088 0.000 1.052 255 S CB 0.003 63.322 63.200 0.199 0.000 0.884 255 S HN 0.296 nan 8.310 nan 0.000 0.506 256 K N 3.044 123.432 120.400 -0.020 0.000 2.562 256 K HA 0.278 4.595 4.320 -0.005 0.000 0.206 256 K C -2.754 173.836 176.600 -0.017 0.000 1.033 256 K CA -1.720 54.553 56.287 -0.025 0.000 1.029 256 K CB 1.077 33.556 32.500 -0.034 0.000 1.393 256 K HN 0.381 nan 8.250 nan 0.000 0.539 257 P HA 0.057 nan 4.420 nan 0.000 0.272 257 P C -0.485 176.834 177.300 0.032 0.000 1.223 257 P CA -0.275 62.828 63.100 0.005 0.000 0.784 257 P CB 0.506 32.196 31.700 -0.016 0.000 0.923 258 F N 0.775 120.804 119.950 0.131 0.000 2.429 258 F HA 0.154 4.677 4.527 -0.006 0.000 0.348 258 F C 0.720 176.633 175.800 0.189 0.000 1.109 258 F CA -0.040 58.062 58.000 0.169 0.000 1.232 258 F CB 0.572 39.683 39.000 0.185 0.000 1.157 258 F HN -0.017 nan 8.300 nan 0.000 0.564 259 V N 2.565 122.752 119.914 0.456 0.000 2.435 259 V HA 0.656 4.773 4.120 -0.005 0.000 0.290 259 V C 0.311 176.582 176.094 0.295 0.000 1.030 259 V CA -0.826 61.665 62.300 0.317 0.000 0.881 259 V CB 1.402 33.397 31.823 0.287 0.000 0.983 259 V HN 0.869 nan 8.190 nan 0.000 0.445 260 G N 3.049 111.999 108.800 0.249 0.000 2.368 260 G HA2 0.569 4.526 3.960 -0.005 0.000 0.320 260 G HA3 0.569 4.526 3.960 -0.005 0.000 0.320 260 G C -1.036 173.930 174.900 0.110 0.000 1.158 260 G CA -0.393 44.847 45.100 0.234 0.000 0.912 260 G HN 0.535 nan 8.290 nan 0.000 0.456 261 V N 4.250 124.236 119.914 0.120 0.000 2.293 261 V HA 0.195 4.312 4.120 -0.005 0.000 0.275 261 V C 0.149 176.224 176.094 -0.032 0.000 1.021 261 V CA -0.785 61.480 62.300 -0.058 0.000 0.815 261 V CB 0.981 32.646 31.823 -0.264 0.000 1.025 261 V HN 0.731 nan 8.190 nan 0.000 0.448 262 L N 5.752 126.949 121.223 -0.044 0.000 2.499 262 L HA 0.412 4.748 4.340 -0.005 0.000 0.273 262 L C 0.275 177.144 176.870 -0.002 0.000 1.195 262 L CA 1.378 56.192 54.840 -0.043 0.000 0.882 262 L CB 0.662 42.733 42.059 0.020 0.000 1.133 262 L HN 0.676 nan 8.230 nan 0.000 0.483 263 S N 3.107 118.790 115.700 -0.027 0.000 2.595 263 S HA 0.901 5.368 4.470 -0.005 0.000 0.281 263 S C -1.003 173.646 174.600 0.081 0.000 1.117 263 S CA -0.321 57.891 58.200 0.021 0.000 0.873 263 S CB 1.848 65.045 63.200 -0.005 0.000 1.108 263 S HN 0.949 nan 8.310 nan 0.000 0.477 264 A N 1.177 124.009 122.820 0.020 0.000 2.311 264 A HA 0.807 5.124 4.320 -0.005 0.000 0.306 264 A C 0.124 177.735 177.584 0.045 0.000 1.189 264 A CA -0.545 51.305 52.037 -0.312 0.000 0.791 264 A CB 0.631 19.096 19.000 -0.891 0.000 1.172 264 A HN 0.904 nan 8.150 nan 0.000 0.481 265 G N 0.965 109.742 108.800 -0.039 0.000 2.441 265 G HA2 0.608 4.565 3.960 -0.005 0.000 0.334 265 G HA3 0.608 4.565 3.960 -0.005 0.000 0.334 265 G C -0.645 174.152 174.900 -0.171 0.000 1.161 265 G CA -0.679 44.298 45.100 -0.204 0.000 0.935 265 G HN 0.676 nan 8.290 nan 0.000 0.488 266 I N 1.526 122.037 120.570 -0.098 0.000 2.354 266 I HA 0.139 4.306 4.170 -0.005 0.000 0.292 266 I C -0.138 175.945 176.117 -0.056 0.000 0.989 266 I CA -0.952 60.318 61.300 -0.050 0.000 1.188 266 I CB 1.653 39.665 38.000 0.020 0.000 1.342 266 I HN 0.338 nan 8.210 nan 0.000 0.457 267 N N 4.931 123.612 118.700 -0.031 0.000 2.440 267 N HA 0.047 4.783 4.740 -0.005 0.000 0.265 267 N C 0.935 176.433 175.510 -0.020 0.000 1.239 267 N CA 0.301 53.370 53.050 0.032 0.000 0.909 267 N CB 1.508 40.007 38.487 0.019 0.000 1.066 267 N HN 0.792 nan 8.380 nan 0.000 0.474 268 A N 4.135 126.939 122.820 -0.026 0.000 2.042 268 A HA -0.158 4.159 4.320 -0.005 0.000 0.222 268 A C 1.760 179.313 177.584 -0.052 0.000 1.167 268 A CA 2.041 54.054 52.037 -0.039 0.000 0.649 268 A CB -0.523 18.450 19.000 -0.044 0.000 0.809 268 A HN 0.763 nan 8.150 nan 0.000 0.457 269 A N -0.911 121.863 122.820 -0.076 0.000 2.275 269 A HA 0.412 4.729 4.320 -0.005 0.000 0.212 269 A C 1.203 178.743 177.584 -0.073 0.000 1.201 269 A CA 0.648 52.636 52.037 -0.083 0.000 0.843 269 A CB -0.428 18.501 19.000 -0.118 0.000 0.873 269 A HN 0.430 nan 8.150 nan 0.000 0.492 270 S N 1.279 116.942 115.700 -0.061 0.000 2.531 270 S HA 0.298 4.765 4.470 -0.005 0.000 0.279 270 S C -1.433 173.146 174.600 -0.035 0.000 1.305 270 S CA -0.950 57.219 58.200 -0.052 0.000 1.058 270 S CB 0.757 63.931 63.200 -0.044 0.000 0.899 270 S HN 0.318 nan 8.310 nan 0.000 0.493 271 P HA 0.184 nan 4.420 nan 0.000 0.257 271 P C -0.400 176.895 177.300 -0.009 0.000 1.281 271 P CA 0.047 63.135 63.100 -0.020 0.000 0.826 271 P CB 0.017 31.704 31.700 -0.022 0.000 1.237 272 N N 0.524 119.219 118.700 -0.009 0.000 2.467 272 N HA 0.125 4.862 4.740 -0.005 0.000 0.278 272 N C 0.919 176.438 175.510 0.015 0.000 1.306 272 N CA -0.178 52.876 53.050 0.006 0.000 0.905 272 N CB 0.569 39.055 38.487 -0.002 0.000 1.236 272 N HN 0.205 nan 8.380 nan 0.000 0.509 273 K N 0.508 120.917 120.400 0.015 0.000 2.211 273 K HA -0.012 4.305 4.320 -0.005 0.000 0.203 273 K C 1.425 178.051 176.600 0.043 0.000 1.050 273 K CA 0.768 57.069 56.287 0.024 0.000 0.945 273 K CB 0.432 32.943 32.500 0.019 0.000 0.732 273 K HN 0.213 nan 8.250 nan 0.000 0.451 274 E N 0.921 121.150 120.200 0.048 0.000 2.076 274 E HA -0.062 4.285 4.350 -0.005 0.000 0.190 274 E C 2.123 178.779 176.600 0.094 0.000 0.979 274 E CA 0.578 57.015 56.400 0.063 0.000 0.807 274 E CB 0.037 29.771 29.700 0.057 0.000 0.761 274 E HN 0.244 nan 8.360 nan 0.000 0.454 275 L N 0.721 122.011 121.223 0.111 0.000 2.042 275 L HA -0.231 4.106 4.340 -0.005 0.000 0.210 275 L C 2.632 179.559 176.870 0.095 0.000 1.076 275 L CA 1.297 56.247 54.840 0.184 0.000 0.749 275 L CB -0.549 41.618 42.059 0.180 0.000 0.893 275 L HN 0.099 nan 8.230 nan 0.000 0.432 276 A N 0.015 122.859 122.820 0.040 0.000 1.877 276 A HA -0.274 4.043 4.320 -0.005 0.000 0.216 276 A C 2.403 179.993 177.584 0.009 0.000 1.186 276 A CA 2.105 54.151 52.037 0.015 0.000 0.620 276 A CB -0.497 18.516 19.000 0.021 0.000 0.822 276 A HN 0.358 nan 8.150 nan 0.000 0.443 277 K N -0.548 119.868 120.400 0.026 0.000 2.009 277 K HA -0.203 4.114 4.320 -0.005 0.000 0.210 277 K C 1.910 178.465 176.600 -0.075 0.000 1.049 277 K CA 1.656 57.932 56.287 -0.019 0.000 0.929 277 K CB -0.167 32.364 32.500 0.052 0.000 0.714 277 K HN 0.404 nan 8.250 nan 0.000 0.440 278 E N 0.318 120.545 120.200 0.045 0.000 2.058 278 E HA -0.221 4.126 4.350 -0.005 0.000 0.194 278 E C 1.858 178.543 176.600 0.142 0.000 0.997 278 E CA 1.233 57.719 56.400 0.142 0.000 0.801 278 E CB -0.515 29.363 29.700 0.296 0.000 0.746 278 E HN 0.404 nan 8.360 nan 0.000 0.450 279 F N 1.374 121.180 119.950 -0.241 0.000 2.069 279 F HA -0.206 4.323 4.527 0.003 0.000 0.298 279 F C 2.247 177.923 175.800 -0.205 0.000 1.113 279 F CA 1.362 59.018 58.000 -0.573 0.000 1.214 279 F CB -0.153 38.227 39.000 -1.033 0.000 0.978 279 F HN -0.079 nan 8.300 nan 0.000 0.474 280 L N -0.114 120.899 121.223 -0.351 0.000 2.109 280 L HA -0.154 4.182 4.340 -0.005 0.000 0.207 280 L C 2.324 178.896 176.870 -0.497 0.000 1.086 280 L CA 1.533 56.071 54.840 -0.503 0.000 0.760 280 L CB -0.623 41.057 42.059 -0.633 0.000 0.910 280 L HN 0.199 nan 8.230 nan 0.000 0.437 281 E N -0.349 119.558 120.200 -0.489 0.000 2.122 281 E HA -0.071 4.276 4.350 -0.005 0.000 0.190 281 E C 1.395 177.960 176.600 -0.059 0.000 0.977 281 E CA 0.667 56.815 56.400 -0.419 0.000 0.820 281 E CB 0.150 29.485 29.700 -0.608 0.000 0.770 281 E HN 0.496 nan 8.360 nan 0.000 0.462 282 N N -0.922 117.748 118.700 -0.050 0.000 2.250 282 N HA 0.037 4.774 4.740 -0.005 0.000 0.190 282 N C 0.697 176.039 175.510 -0.279 0.000 1.116 282 N CA 0.440 53.458 53.050 -0.054 0.000 0.881 282 N CB 0.558 39.067 38.487 0.037 0.000 1.006 282 N HN 0.158 nan 8.380 nan 0.000 0.491 283 Y N 0.085 120.256 120.300 -0.215 0.000 2.594 283 Y HA 0.195 4.750 4.550 0.008 0.000 0.283 283 Y C 1.909 177.596 175.900 -0.356 0.000 1.140 283 Y CA -0.116 57.831 58.100 -0.256 0.000 1.261 283 Y CB -0.185 38.111 38.460 -0.275 0.000 1.358 283 Y HN -0.130 nan 8.280 nan 0.000 0.513 284 L N -0.151 120.817 121.223 -0.424 0.000 2.084 284 L HA 0.163 4.499 4.340 -0.005 0.000 0.202 284 L C 0.721 177.522 176.870 -0.114 0.000 1.074 284 L CA 1.640 56.302 54.840 -0.298 0.000 0.757 284 L CB -0.410 41.434 42.059 -0.358 0.000 0.918 284 L HN 0.089 nan 8.230 nan 0.000 0.444 285 L N 1.598 122.782 121.223 -0.065 0.000 2.583 285 L HA 0.219 4.556 4.340 -0.005 0.000 0.239 285 L C -0.201 176.697 176.870 0.047 0.000 1.347 285 L CA -0.053 54.826 54.840 0.064 0.000 1.246 285 L CB -1.109 41.103 42.059 0.256 0.000 1.496 285 L HN 0.445 nan 8.230 nan 0.000 0.413 286 T N -6.096 108.431 114.554 -0.045 0.000 2.812 286 T HA 0.283 4.629 4.350 -0.005 0.000 0.294 286 T C 0.488 175.097 174.700 -0.151 0.000 1.159 286 T CA -0.829 61.227 62.100 -0.073 0.000 1.008 286 T CB 1.768 70.577 68.868 -0.097 0.000 1.289 286 T HN -0.056 nan 8.240 nan 0.000 0.514 287 D N 0.433 120.741 120.400 -0.154 0.000 2.144 287 D HA -0.024 4.612 4.640 -0.005 0.000 0.200 287 D C 1.747 177.809 176.300 -0.397 0.000 0.978 287 D CA 1.345 55.166 54.000 -0.298 0.000 0.833 287 D CB -0.054 40.680 40.800 -0.110 0.000 0.961 287 D HN 0.727 nan 8.370 nan 0.000 0.470 288 E N 0.239 120.310 120.200 -0.215 0.000 2.107 288 E HA -0.006 4.341 4.350 -0.005 0.000 0.191 288 E C 2.193 178.698 176.600 -0.159 0.000 0.982 288 E CA 1.118 57.421 56.400 -0.161 0.000 0.809 288 E CB -0.536 29.109 29.700 -0.091 0.000 0.756 288 E HN 0.282 nan 8.360 nan 0.000 0.459 289 G N 0.900 109.608 108.800 -0.154 0.000 2.394 289 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.214 289 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.214 289 G C 1.536 176.361 174.900 -0.126 0.000 1.176 289 G CA 0.453 45.490 45.100 -0.104 0.000 0.786 289 G HN 0.118 nan 8.290 nan 0.000 0.533 290 L N 0.286 121.379 121.223 -0.217 0.000 2.083 290 L HA -0.036 4.301 4.340 -0.005 0.000 0.209 290 L C 2.732 179.468 176.870 -0.223 0.000 1.083 290 L CA 1.487 56.215 54.840 -0.187 0.000 0.752 290 L CB -0.379 41.593 42.059 -0.144 0.000 0.899 290 L HN 0.374 nan 8.230 nan 0.000 0.433 291 E N 0.679 120.599 120.200 -0.467 0.000 2.106 291 E HA -0.221 4.126 4.350 -0.005 0.000 0.192 291 E C 2.236 178.815 176.600 -0.035 0.000 0.984 291 E CA 1.067 57.351 56.400 -0.193 0.000 0.806 291 E CB 0.042 29.612 29.700 -0.217 0.000 0.750 291 E HN 0.435 nan 8.360 nan 0.000 0.458 292 A N 0.500 123.288 122.820 -0.054 0.000 1.940 292 A HA -0.146 4.171 4.320 -0.005 0.000 0.219 292 A C 2.340 179.927 177.584 0.004 0.000 1.176 292 A CA 1.547 53.580 52.037 -0.007 0.000 0.631 292 A CB -0.530 18.475 19.000 0.008 0.000 0.814 292 A HN 0.234 nan 8.150 nan 0.000 0.446 293 V N 0.215 120.131 119.914 0.003 0.000 2.302 293 V HA -0.200 3.917 4.120 -0.005 0.000 0.243 293 V C 2.354 178.462 176.094 0.023 0.000 1.036 293 V CA 2.098 64.402 62.300 0.006 0.000 1.020 293 V CB -1.086 30.744 31.823 0.012 0.000 0.657 293 V HN 0.688 nan 8.190 nan 0.000 0.453 294 N N 0.400 119.144 118.700 0.073 0.000 2.094 294 N HA -0.224 4.513 4.740 -0.005 0.000 0.191 294 N C 1.796 177.352 175.510 0.076 0.000 1.023 294 N CA 1.607 54.725 53.050 0.113 0.000 0.857 294 N CB -0.206 38.428 38.487 0.244 0.000 1.013 294 N HN 0.389 nan 8.380 nan 0.000 0.426 295 K N -0.294 120.145 120.400 0.064 0.000 2.074 295 K HA -0.199 4.117 4.320 -0.005 0.000 0.209 295 K C 1.407 178.014 176.600 0.012 0.000 1.048 295 K CA 1.651 57.963 56.287 0.042 0.000 0.926 295 K CB -0.211 32.307 32.500 0.031 0.000 0.713 295 K HN 0.327 nan 8.250 nan 0.000 0.444 296 D N 0.312 120.704 120.400 -0.012 0.000 2.107 296 D HA -0.026 4.611 4.640 -0.005 0.000 0.204 296 D C -0.166 176.097 176.300 -0.061 0.000 0.978 296 D CA 1.341 55.307 54.000 -0.057 0.000 0.852 296 D CB 0.393 41.132 40.800 -0.101 0.000 1.008 296 D HN -0.052 nan 8.370 nan 0.000 0.458 297 K N -0.210 120.160 120.400 -0.050 0.000 2.482 297 K HA 0.434 4.750 4.320 -0.005 0.000 0.251 297 K C -2.677 173.930 176.600 0.011 0.000 0.936 297 K CA -1.980 54.291 56.287 -0.026 0.000 0.791 297 K CB 2.716 35.184 32.500 -0.053 0.000 1.213 297 K HN -0.098 nan 8.250 nan 0.000 0.428 298 P HA 0.005 nan 4.420 nan 0.000 0.263 298 P C 0.158 177.484 177.300 0.043 0.000 1.195 298 P CA 0.156 63.292 63.100 0.059 0.000 0.762 298 P CB 0.515 32.261 31.700 0.078 0.000 0.799 299 L N 2.308 123.572 121.223 0.067 0.000 2.395 299 L HA 0.069 4.406 4.340 -0.005 0.000 0.218 299 L C 1.576 178.467 176.870 0.034 0.000 1.130 299 L CA 1.248 56.124 54.840 0.060 0.000 0.826 299 L CB -0.783 41.341 42.059 0.109 0.000 0.941 299 L HN 0.763 nan 8.230 nan 0.000 0.451 300 G N -0.322 108.499 108.800 0.034 0.000 2.496 300 G HA2 -0.230 3.726 3.960 -0.005 0.000 0.243 300 G HA3 -0.230 3.726 3.960 -0.005 0.000 0.243 300 G C -0.114 174.814 174.900 0.048 0.000 1.176 300 G CA -0.301 44.807 45.100 0.014 0.000 0.940 300 G HN 0.461 nan 8.290 nan 0.000 0.573 301 A N -0.178 122.671 122.820 0.048 0.000 2.354 301 A HA 0.806 5.123 4.320 -0.005 0.000 0.269 301 A C 0.673 178.300 177.584 0.071 0.000 1.109 301 A CA 0.613 52.685 52.037 0.058 0.000 0.800 301 A CB 0.719 19.756 19.000 0.060 0.000 1.045 301 A HN 2.300 nan 8.150 nan 0.000 0.489 302 V N -1.280 118.693 119.914 0.099 0.000 3.019 302 V HA 0.811 4.928 4.120 -0.005 0.000 0.317 302 V C 0.860 177.062 176.094 0.180 0.000 1.094 302 V CA -0.107 62.273 62.300 0.134 0.000 1.000 302 V CB 1.211 33.148 31.823 0.191 0.000 1.060 302 V HN 1.279 nan 8.190 nan 0.000 0.443 303 A N 1.475 124.369 122.820 0.123 0.000 2.123 303 A HA 0.321 4.637 4.320 -0.005 0.000 0.214 303 A C 0.937 178.568 177.584 0.079 0.000 1.152 303 A CA 0.592 52.695 52.037 0.110 0.000 0.728 303 A CB -0.381 18.560 19.000 -0.099 0.000 0.814 303 A HN 1.023 nan 8.150 nan 0.000 0.464 304 L N 0.380 121.644 121.223 0.069 0.000 2.281 304 L HA 0.283 4.620 4.340 -0.005 0.000 0.285 304 L C 0.928 177.773 176.870 -0.041 0.000 1.074 304 L CA 0.051 54.879 54.840 -0.020 0.000 0.817 304 L CB 0.597 42.690 42.059 0.057 0.000 1.168 304 L HN 0.203 nan 8.230 nan 0.000 0.434 305 K N 1.785 122.033 120.400 -0.253 0.000 2.057 305 K HA -0.126 4.191 4.320 -0.005 0.000 0.206 305 K C 1.969 178.532 176.600 -0.062 0.000 1.050 305 K CA 1.564 57.634 56.287 -0.363 0.000 0.935 305 K CB -0.086 32.101 32.500 -0.522 0.000 0.715 305 K HN 0.909 nan 8.250 nan 0.000 0.439 306 S N 0.423 116.104 115.700 -0.032 0.000 2.368 306 S HA -0.212 4.254 4.470 -0.005 0.000 0.225 306 S C 2.059 176.738 174.600 0.132 0.000 1.030 306 S CA 0.977 59.200 58.200 0.038 0.000 0.999 306 S CB -0.575 62.640 63.200 0.024 0.000 0.844 306 S HN 0.340 nan 8.310 nan 0.000 0.459 307 Y N 2.445 122.748 120.300 0.005 0.000 2.337 307 Y HA 0.140 4.683 4.550 -0.012 0.000 0.293 307 Y C 2.453 178.390 175.900 0.063 0.000 1.123 307 Y CA 1.190 59.308 58.100 0.030 0.000 1.201 307 Y CB -0.627 37.849 38.460 0.027 0.000 1.011 307 Y HN 0.362 nan 8.280 nan 0.000 0.545 308 E N 0.812 121.053 120.200 0.068 0.000 2.085 308 E HA -0.230 4.116 4.350 -0.005 0.000 0.194 308 E C 1.885 178.496 176.600 0.019 0.000 0.994 308 E CA 2.141 58.571 56.400 0.051 0.000 0.801 308 E CB -0.291 29.585 29.700 0.293 0.000 0.743 308 E HN 0.601 nan 8.360 nan 0.000 0.453 309 E N 0.078 120.317 120.200 0.065 0.000 2.118 309 E HA -0.232 4.114 4.350 -0.005 0.000 0.195 309 E C 2.080 178.676 176.600 -0.006 0.000 0.992 309 E CA 1.239 57.667 56.400 0.045 0.000 0.804 309 E CB -0.143 29.590 29.700 0.056 0.000 0.741 309 E HN 0.440 nan 8.360 nan 0.000 0.458 310 E N 0.608 120.787 120.200 -0.035 0.000 2.051 310 E HA -0.184 4.163 4.350 -0.005 0.000 0.192 310 E C 2.070 178.590 176.600 -0.134 0.000 0.991 310 E CA 0.782 57.143 56.400 -0.064 0.000 0.799 310 E CB 0.048 29.735 29.700 -0.022 0.000 0.748 310 E HN 0.213 nan 8.360 nan 0.000 0.449 311 L N 0.150 121.218 121.223 -0.259 0.000 2.217 311 L HA -0.034 4.302 4.340 -0.005 0.000 0.211 311 L C 2.354 179.165 176.870 -0.098 0.000 1.107 311 L CA 0.656 55.359 54.840 -0.229 0.000 0.783 311 L CB -0.219 41.638 42.059 -0.336 0.000 0.919 311 L HN 0.154 nan 8.230 nan 0.000 0.442 312 A N -0.253 122.527 122.820 -0.066 0.000 2.239 312 A HA -0.118 4.199 4.320 -0.005 0.000 0.209 312 A C 2.089 179.654 177.584 -0.032 0.000 1.171 312 A CA 0.730 52.749 52.037 -0.030 0.000 0.768 312 A CB -0.381 18.615 19.000 -0.008 0.000 0.790 312 A HN 0.302 nan 8.150 nan 0.000 0.478 313 K N 0.222 120.599 120.400 -0.039 0.000 2.211 313 K HA -0.140 4.177 4.320 -0.005 0.000 0.204 313 K C 0.272 176.843 176.600 -0.048 0.000 1.047 313 K CA 0.945 57.210 56.287 -0.037 0.000 0.935 313 K CB -0.043 32.437 32.500 -0.033 0.000 0.728 313 K HN 0.460 nan 8.250 nan 0.000 0.452 314 D N 0.920 121.289 120.400 -0.052 0.000 2.336 314 D HA 0.021 4.658 4.640 -0.005 0.000 0.249 314 D C -1.626 174.626 176.300 -0.081 0.000 1.213 314 D CA -2.411 51.545 54.000 -0.072 0.000 0.870 314 D CB 1.274 42.041 40.800 -0.054 0.000 1.076 314 D HN -0.056 nan 8.370 nan 0.000 0.483 315 P HA -0.145 nan 4.420 nan 0.000 0.221 315 P C 1.005 178.235 177.300 -0.117 0.000 1.145 315 P CA 0.772 63.815 63.100 -0.095 0.000 0.795 315 P CB 0.429 32.068 31.700 -0.101 0.000 0.775 316 R N -0.398 119.975 120.500 -0.212 0.000 2.092 316 R HA 0.007 4.344 4.340 -0.005 0.000 0.231 316 R C 2.562 178.858 176.300 -0.006 0.000 1.119 316 R CA 1.094 56.992 56.100 -0.336 0.000 0.970 316 R CB -0.705 29.042 30.300 -0.921 0.000 0.864 316 R HN 0.256 nan 8.270 nan 0.000 0.440 317 I N 0.439 121.051 120.570 0.071 0.000 2.406 317 I HA -0.130 4.037 4.170 -0.005 0.000 0.249 317 I C 2.531 178.696 176.117 0.080 0.000 1.122 317 I CA 0.725 62.130 61.300 0.175 0.000 1.431 317 I CB -0.277 37.798 38.000 0.124 0.000 1.087 317 I HN 0.161 nan 8.210 nan 0.000 0.424 318 A N 0.927 123.759 122.820 0.020 0.000 1.908 318 A HA -0.199 4.118 4.320 -0.005 0.000 0.218 318 A C 2.526 180.108 177.584 -0.003 0.000 1.181 318 A CA 1.958 53.993 52.037 -0.003 0.000 0.627 318 A CB -0.784 18.203 19.000 -0.022 0.000 0.818 318 A HN 0.422 nan 8.150 nan 0.000 0.445 319 A N -1.111 121.714 122.820 0.009 0.000 1.898 319 A HA -0.065 4.252 4.320 -0.005 0.000 0.216 319 A C 2.301 179.911 177.584 0.043 0.000 1.181 319 A CA 2.249 54.294 52.037 0.014 0.000 0.620 319 A CB -1.294 17.714 19.000 0.013 0.000 0.819 319 A HN 0.428 nan 8.150 nan 0.000 0.442 320 T N -0.243 114.374 114.554 0.106 0.000 2.635 320 T HA -0.239 4.107 4.350 -0.005 0.000 0.267 320 T C 1.944 176.673 174.700 0.049 0.000 1.040 320 T CA 2.133 64.297 62.100 0.107 0.000 1.156 320 T CB -0.313 68.648 68.868 0.156 0.000 0.863 320 T HN 0.458 nan 8.240 nan 0.000 0.430 321 M N 1.356 120.971 119.600 0.024 0.000 2.117 321 M HA -0.033 4.444 4.480 -0.005 0.000 0.262 321 M C 2.113 178.355 176.300 -0.096 0.000 1.065 321 M CA 1.639 56.919 55.300 -0.034 0.000 1.114 321 M CB -0.468 32.083 32.600 -0.082 0.000 1.361 321 M HN 0.290 nan 8.290 nan 0.000 0.408 322 E N -0.391 119.762 120.200 -0.077 0.000 2.038 322 E HA -0.251 4.096 4.350 -0.005 0.000 0.195 322 E C 1.702 178.251 176.600 -0.085 0.000 1.000 322 E CA 1.596 57.940 56.400 -0.093 0.000 0.803 322 E CB -0.155 29.506 29.700 -0.065 0.000 0.750 322 E HN 0.582 nan 8.360 nan 0.000 0.448 323 N N 0.399 119.074 118.700 -0.043 0.000 2.166 323 N HA -0.156 4.580 4.740 -0.005 0.000 0.186 323 N C 1.723 177.215 175.510 -0.030 0.000 1.019 323 N CA 1.229 54.261 53.050 -0.030 0.000 0.856 323 N CB -0.367 38.118 38.487 -0.003 0.000 0.993 323 N HN 0.252 nan 8.380 nan 0.000 0.426 324 A N 1.432 124.244 122.820 -0.013 0.000 1.902 324 A HA -0.175 4.142 4.320 -0.005 0.000 0.217 324 A C 2.113 179.602 177.584 -0.158 0.000 1.181 324 A CA 1.295 53.353 52.037 0.035 0.000 0.623 324 A CB -0.594 18.512 19.000 0.177 0.000 0.818 324 A HN 0.353 nan 8.150 nan 0.000 0.443 325 Q N -0.699 118.867 119.800 -0.389 0.000 2.291 325 Q HA -0.102 4.235 4.340 -0.005 0.000 0.205 325 Q C 1.648 177.459 176.000 -0.316 0.000 0.970 325 Q CA 1.331 56.745 55.803 -0.647 0.000 0.876 325 Q CB -0.102 28.276 28.738 -0.600 0.000 0.935 325 Q HN 0.639 nan 8.270 nan 0.000 0.455 326 K N -0.139 120.155 120.400 -0.175 0.000 2.400 326 K HA 0.050 4.367 4.320 -0.005 0.000 0.194 326 K C 0.981 177.554 176.600 -0.045 0.000 1.033 326 K CA 0.372 56.603 56.287 -0.093 0.000 1.021 326 K CB 0.455 32.915 32.500 -0.067 0.000 0.808 326 K HN 0.120 nan 8.250 nan 0.000 0.505 327 G N 0.440 109.225 108.800 -0.026 0.000 2.641 327 G HA2 0.249 4.205 3.960 -0.005 0.000 0.239 327 G HA3 0.249 4.205 3.960 -0.005 0.000 0.239 327 G C -0.588 174.362 174.900 0.083 0.000 1.402 327 G CA -0.385 44.731 45.100 0.026 0.000 1.046 327 G HN -0.082 nan 8.290 nan 0.000 0.565 328 E N -0.657 119.624 120.200 0.135 0.000 2.343 328 E HA 0.303 4.650 4.350 -0.005 0.000 0.270 328 E C -0.466 176.382 176.600 0.413 0.000 0.895 328 E CA -0.818 55.737 56.400 0.258 0.000 0.767 328 E CB 2.315 32.175 29.700 0.266 0.000 1.248 328 E HN 0.125 nan 8.360 nan 0.000 0.440 329 I N 1.918 122.710 120.570 0.370 0.000 2.752 329 I HA -0.068 4.098 4.170 -0.005 0.000 0.289 329 I C 0.944 177.302 176.117 0.401 0.000 1.197 329 I CA -0.150 61.328 61.300 0.296 0.000 1.432 329 I CB -0.582 37.503 38.000 0.142 0.000 1.359 329 I HN 0.572 nan 8.210 nan 0.000 0.571 330 M N 10.113 129.934 119.600 0.369 0.000 2.284 330 M HA 0.143 4.619 4.480 -0.005 0.000 0.351 330 M C -2.289 173.991 176.300 -0.034 0.000 1.443 330 M CA -0.873 54.422 55.300 -0.007 0.000 1.031 330 M CB -0.144 32.490 32.600 0.057 0.000 1.893 330 M HN 0.232 nan 8.290 nan 0.000 0.456 331 P HA 0.125 nan 4.420 nan 0.000 0.271 331 P C -0.714 176.335 177.300 -0.418 0.000 1.216 331 P CA 0.065 62.787 63.100 -0.630 0.000 0.776 331 P CB 0.370 31.410 31.700 -1.101 0.000 0.881 332 N N 3.045 121.580 118.700 -0.274 0.000 2.327 332 N HA 0.051 4.787 4.740 -0.005 0.000 0.231 332 N C 0.087 175.521 175.510 -0.127 0.000 1.130 332 N CA -0.156 52.803 53.050 -0.151 0.000 0.845 332 N CB -0.723 37.786 38.487 0.036 0.000 1.073 332 N HN 0.364 nan 8.380 nan 0.000 0.496 333 I N -3.482 116.937 120.570 -0.250 0.000 2.566 333 I HA 0.460 4.627 4.170 -0.005 0.000 0.303 333 I C -1.514 174.504 176.117 -0.167 0.000 0.983 333 I CA -2.330 58.857 61.300 -0.189 0.000 1.235 333 I CB 1.691 39.498 38.000 -0.320 0.000 1.386 333 I HN -0.298 nan 8.210 nan 0.000 0.494 334 P HA -0.129 nan 4.420 nan 0.000 0.223 334 P C 1.030 178.288 177.300 -0.070 0.000 1.151 334 P CA 1.259 64.320 63.100 -0.066 0.000 0.787 334 P CB 0.236 31.916 31.700 -0.032 0.000 0.788 335 Q N -1.225 118.497 119.800 -0.131 0.000 2.439 335 Q HA -0.033 4.303 4.340 -0.005 0.000 0.211 335 Q C 2.123 178.132 176.000 0.014 0.000 0.978 335 Q CA 1.100 56.841 55.803 -0.102 0.000 0.897 335 Q CB -0.717 27.851 28.738 -0.284 0.000 0.956 335 Q HN 0.199 nan 8.270 nan 0.000 0.483 336 M N -0.446 119.127 119.600 -0.044 0.000 2.229 336 M HA -0.096 4.380 4.480 -0.005 0.000 0.264 336 M C 2.108 178.492 176.300 0.140 0.000 1.063 336 M CA 1.659 56.944 55.300 -0.025 0.000 1.114 336 M CB -1.094 31.419 32.600 -0.147 0.000 1.387 336 M HN 0.348 nan 8.290 nan 0.000 0.420 337 S N 0.375 116.163 115.700 0.148 0.000 2.387 337 S HA 0.013 4.480 4.470 -0.005 0.000 0.226 337 S C 2.113 176.851 174.600 0.230 0.000 1.026 337 S CA 0.988 59.319 58.200 0.219 0.000 0.972 337 S CB -0.467 62.815 63.200 0.136 0.000 0.814 337 S HN 0.391 nan 8.310 nan 0.000 0.477 338 A N 1.111 124.033 122.820 0.170 0.000 1.933 338 A HA 0.087 4.404 4.320 -0.005 0.000 0.218 338 A C 1.974 179.707 177.584 0.249 0.000 1.175 338 A CA 1.364 53.505 52.037 0.175 0.000 0.628 338 A CB -1.071 18.000 19.000 0.117 0.000 0.814 338 A HN 0.660 nan 8.150 nan 0.000 0.444 339 F N -1.029 118.968 119.950 0.077 0.000 2.113 339 F HA -0.153 4.371 4.527 -0.005 0.000 0.297 339 F C 2.050 177.850 175.800 0.001 0.000 1.103 339 F CA 1.655 59.634 58.000 -0.034 0.000 1.248 339 F CB -0.443 38.438 39.000 -0.197 0.000 0.999 339 F HN 0.381 nan 8.300 nan 0.000 0.475 340 W N -1.102 120.303 121.300 0.175 0.000 2.374 340 W HA -0.238 4.419 4.660 -0.006 0.000 0.288 340 W C 2.361 178.887 176.519 0.012 0.000 1.218 340 W CA 1.110 58.481 57.345 0.043 0.000 1.245 340 W CB -0.610 28.919 29.460 0.115 0.000 1.126 340 W HN 0.224 nan 8.180 nan 0.000 0.545 341 Y N 0.783 121.205 120.300 0.204 0.000 2.200 341 Y HA -0.164 4.383 4.550 -0.006 0.000 0.290 341 Y C 2.302 178.229 175.900 0.046 0.000 1.137 341 Y CA 2.049 60.218 58.100 0.115 0.000 1.163 341 Y CB -0.706 37.807 38.460 0.089 0.000 0.988 341 Y HN -0.106 nan 8.280 nan 0.000 0.518 342 A N -0.672 122.176 122.820 0.048 0.000 1.898 342 A HA -0.110 4.207 4.320 -0.005 0.000 0.216 342 A C 2.243 179.725 177.584 -0.171 0.000 1.181 342 A CA 1.826 53.819 52.037 -0.074 0.000 0.620 342 A CB -1.213 17.763 19.000 -0.040 0.000 0.819 342 A HN 0.329 nan 8.150 nan 0.000 0.442 343 V N 0.167 119.938 119.914 -0.238 0.000 2.427 343 V HA -0.213 3.904 4.120 -0.005 0.000 0.248 343 V C 2.606 178.695 176.094 -0.010 0.000 1.051 343 V CA 2.055 64.259 62.300 -0.160 0.000 1.048 343 V CB -0.835 30.856 31.823 -0.220 0.000 0.666 343 V HN 0.661 nan 8.190 nan 0.000 0.456 344 R N 0.208 120.711 120.500 0.005 0.000 2.073 344 R HA -0.178 4.158 4.340 -0.005 0.000 0.234 344 R C 2.325 178.575 176.300 -0.083 0.000 1.134 344 R CA 2.201 58.300 56.100 -0.002 0.000 0.952 344 R CB -0.537 29.747 30.300 -0.026 0.000 0.850 344 R HN 0.522 nan 8.270 nan 0.000 0.433 345 T N 0.906 115.346 114.554 -0.190 0.000 2.720 345 T HA -0.130 4.217 4.350 -0.005 0.000 0.268 345 T C 1.858 176.507 174.700 -0.084 0.000 1.037 345 T CA 1.415 63.416 62.100 -0.165 0.000 1.144 345 T CB -0.344 68.391 68.868 -0.222 0.000 0.864 345 T HN 0.476 nan 8.240 nan 0.000 0.444 346 A N 1.104 123.880 122.820 -0.073 0.000 1.865 346 A HA -0.092 4.225 4.320 -0.005 0.000 0.217 346 A C 2.615 180.185 177.584 -0.023 0.000 1.191 346 A CA 1.715 53.726 52.037 -0.044 0.000 0.623 346 A CB -1.132 17.840 19.000 -0.047 0.000 0.826 346 A HN 0.356 nan 8.150 nan 0.000 0.444 347 V N 0.112 120.025 119.914 -0.001 0.000 2.343 347 V HA -0.265 3.852 4.120 -0.005 0.000 0.247 347 V C 2.434 178.525 176.094 -0.006 0.000 1.051 347 V CA 2.010 64.319 62.300 0.015 0.000 1.036 347 V CB -0.730 31.132 31.823 0.065 0.000 0.654 347 V HN 0.561 nan 8.190 nan 0.000 0.451 348 I N 0.511 121.073 120.570 -0.014 0.000 2.179 348 I HA -0.231 3.936 4.170 -0.005 0.000 0.242 348 I C 2.383 178.484 176.117 -0.027 0.000 1.088 348 I CA 1.569 62.855 61.300 -0.023 0.000 1.357 348 I CB -0.516 37.467 38.000 -0.029 0.000 1.051 348 I HN 0.344 nan 8.210 nan 0.000 0.409 349 N N 1.047 119.730 118.700 -0.029 0.000 2.166 349 N HA -0.124 4.613 4.740 -0.005 0.000 0.186 349 N C 1.833 177.329 175.510 -0.024 0.000 1.019 349 N CA 1.593 54.628 53.050 -0.025 0.000 0.856 349 N CB -0.408 38.064 38.487 -0.025 0.000 0.993 349 N HN 0.370 nan 8.380 nan 0.000 0.426 350 A N 0.671 123.477 122.820 -0.025 0.000 1.897 350 A HA 0.137 4.453 4.320 -0.005 0.000 0.215 350 A C 2.261 179.827 177.584 -0.031 0.000 1.181 350 A CA 1.637 53.658 52.037 -0.026 0.000 0.620 350 A CB -0.706 18.278 19.000 -0.026 0.000 0.821 350 A HN 0.290 nan 8.150 nan 0.000 0.443 351 A N 0.176 122.976 122.820 -0.033 0.000 2.067 351 A HA -0.003 4.314 4.320 -0.005 0.000 0.219 351 A C 2.352 179.913 177.584 -0.038 0.000 1.158 351 A CA 1.951 53.964 52.037 -0.040 0.000 0.661 351 A CB -0.655 18.319 19.000 -0.043 0.000 0.801 351 A HN 0.938 nan 8.150 nan 0.000 0.452 352 S N -2.371 113.309 115.700 -0.032 0.000 2.501 352 S HA 0.363 4.830 4.470 -0.005 0.000 0.220 352 S C 1.546 176.130 174.600 -0.026 0.000 0.997 352 S CA 1.166 59.349 58.200 -0.029 0.000 0.919 352 S CB -0.097 63.089 63.200 -0.024 0.000 0.778 352 S HN 1.819 nan 8.310 nan 0.000 0.523 353 G N 1.891 110.676 108.800 -0.026 0.000 2.217 353 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.246 353 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.246 353 G C 0.913 175.802 174.900 -0.017 0.000 0.990 353 G CA 0.411 45.498 45.100 -0.022 0.000 0.627 353 G HN 0.544 nan 8.290 nan 0.000 0.522 354 R N 0.290 120.781 120.500 -0.016 0.000 2.105 354 R HA -0.005 4.331 4.340 -0.005 0.000 0.239 354 R C 0.950 177.243 176.300 -0.010 0.000 1.135 354 R CA 1.828 57.921 56.100 -0.012 0.000 0.967 354 R CB -0.063 30.230 30.300 -0.012 0.000 0.861 354 R HN 0.562 nan 8.270 nan 0.000 0.442 355 Q N -0.374 119.418 119.800 -0.013 0.000 2.423 355 Q HA 0.190 4.527 4.340 -0.005 0.000 0.278 355 Q C -0.918 175.074 176.000 -0.014 0.000 1.097 355 Q CA -0.609 55.187 55.803 -0.011 0.000 0.809 355 Q CB 2.382 31.113 28.738 -0.012 0.000 1.391 355 Q HN 0.197 nan 8.270 nan 0.000 0.428 356 T N -2.448 112.099 114.554 -0.011 0.000 2.828 356 T HA 0.160 4.507 4.350 -0.005 0.000 0.290 356 T C 1.426 176.117 174.700 -0.014 0.000 1.019 356 T CA -0.652 61.441 62.100 -0.012 0.000 1.031 356 T CB 0.638 69.501 68.868 -0.009 0.000 1.001 356 T HN 0.326 nan 8.240 nan 0.000 0.531 357 V N 1.599 121.504 119.914 -0.016 0.000 2.278 357 V HA -0.215 3.902 4.120 -0.005 0.000 0.251 357 V C 2.468 178.552 176.094 -0.016 0.000 1.062 357 V CA 2.401 64.690 62.300 -0.019 0.000 1.038 357 V CB -0.970 30.842 31.823 -0.019 0.000 0.646 357 V HN 0.888 nan 8.190 nan 0.000 0.447 358 D N -0.581 119.813 120.400 -0.011 0.000 2.144 358 D HA -0.140 4.497 4.640 -0.005 0.000 0.199 358 D C 2.239 178.534 176.300 -0.008 0.000 0.984 358 D CA 1.262 55.257 54.000 -0.008 0.000 0.834 358 D CB -0.167 40.630 40.800 -0.004 0.000 0.955 358 D HN 0.565 nan 8.370 nan 0.000 0.465 359 E N 0.378 120.574 120.200 -0.007 0.000 2.028 359 E HA -0.097 4.250 4.350 -0.005 0.000 0.191 359 E C 2.156 178.751 176.600 -0.008 0.000 0.988 359 E CA 0.877 57.274 56.400 -0.005 0.000 0.799 359 E CB -0.106 29.592 29.700 -0.004 0.000 0.755 359 E HN 0.185 nan 8.360 nan 0.000 0.447 360 A N 1.361 124.173 122.820 -0.013 0.000 1.881 360 A HA -0.250 4.066 4.320 -0.005 0.000 0.219 360 A C 2.206 179.775 177.584 -0.024 0.000 1.215 360 A CA 1.677 53.702 52.037 -0.019 0.000 0.648 360 A CB -0.965 18.022 19.000 -0.022 0.000 0.832 360 A HN 0.186 nan 8.150 nan 0.000 0.455 361 L N -1.120 120.088 121.223 -0.024 0.000 2.156 361 L HA -0.134 4.203 4.340 -0.005 0.000 0.208 361 L C 2.551 179.407 176.870 -0.023 0.000 1.095 361 L CA 1.555 56.378 54.840 -0.028 0.000 0.770 361 L CB -0.382 41.659 42.059 -0.030 0.000 0.914 361 L HN 0.474 nan 8.230 nan 0.000 0.439 362 K N 0.722 121.113 120.400 -0.014 0.000 2.057 362 K HA -0.215 4.101 4.320 -0.005 0.000 0.207 362 K C 1.567 178.166 176.600 -0.003 0.000 1.049 362 K CA 1.803 58.087 56.287 -0.006 0.000 0.931 362 K CB -0.316 32.184 32.500 -0.000 0.000 0.714 362 K HN 0.073 nan 8.250 nan 0.000 0.440 363 D N 0.010 120.407 120.400 -0.005 0.000 2.149 363 D HA -0.116 4.521 4.640 -0.005 0.000 0.198 363 D C 1.661 177.955 176.300 -0.010 0.000 0.990 363 D CA 1.576 55.575 54.000 -0.001 0.000 0.839 363 D CB -0.294 40.505 40.800 -0.001 0.000 0.948 363 D HN 0.409 nan 8.370 nan 0.000 0.460 364 A N 0.317 123.115 122.820 -0.036 0.000 1.968 364 A HA 0.093 4.410 4.320 -0.005 0.000 0.217 364 A C 2.218 179.777 177.584 -0.043 0.000 1.169 364 A CA 1.735 53.725 52.037 -0.079 0.000 0.638 364 A CB -0.431 18.481 19.000 -0.147 0.000 0.812 364 A HN 0.224 nan 8.150 nan 0.000 0.446 365 A N -0.885 121.930 122.820 -0.008 0.000 1.970 365 A HA 0.060 4.377 4.320 -0.005 0.000 0.216 365 A C 0.368 177.982 177.584 0.051 0.000 1.170 365 A CA 1.129 53.183 52.037 0.029 0.000 0.645 365 A CB 0.029 19.037 19.000 0.014 0.000 0.816 365 A HN 0.316 nan 8.150 nan 0.000 0.447 366 D N -0.683 119.737 120.400 0.032 0.000 2.456 366 D HA 0.242 4.879 4.640 -0.005 0.000 0.287 366 D C -1.938 174.376 176.300 0.023 0.000 1.186 366 D CA -1.114 52.905 54.000 0.031 0.000 0.916 366 D CB 1.003 41.818 40.800 0.024 0.000 1.029 366 D HN 0.238 nan 8.370 nan 0.000 0.498 367 P HA 0.018 nan 4.420 nan 0.000 0.224 367 P C 1.055 178.358 177.300 0.005 0.000 1.157 367 P CA 0.702 63.819 63.100 0.028 0.000 0.799 367 P CB 0.867 32.597 31.700 0.049 0.000 0.809 368 G N 0.954 109.723 108.800 -0.051 0.000 2.591 368 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.298 368 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.298 368 G C 0.351 175.092 174.900 -0.265 0.000 1.195 368 G CA 0.478 45.494 45.100 -0.141 0.000 0.989 368 G HN 0.267 nan 8.290 nan 0.000 0.551 369 Y N 2.198 122.515 120.300 0.028 0.000 2.461 369 Y HA 0.220 4.767 4.550 -0.005 0.000 0.277 369 Y C 2.424 178.333 175.900 0.015 0.000 1.182 369 Y CA 0.759 58.867 58.100 0.013 0.000 1.276 369 Y CB 0.310 38.773 38.460 0.005 0.000 1.087 369 Y HN 0.403 nan 8.280 nan 0.000 0.519 370 D N -0.751 119.718 120.400 0.116 0.000 2.219 370 D HA -0.110 4.527 4.640 -0.005 0.000 0.205 370 D C 1.406 177.796 176.300 0.149 0.000 0.970 370 D CA 1.126 55.212 54.000 0.143 0.000 0.851 370 D CB 0.133 41.018 40.800 0.142 0.000 0.943 370 D HN 0.206 nan 8.370 nan 0.000 0.488 371 S N 0.337 116.088 115.700 0.085 0.000 2.631 371 S HA 0.092 4.559 4.470 -0.005 0.000 0.217 371 S C 0.640 175.132 174.600 -0.179 0.000 0.958 371 S CA -0.198 57.990 58.200 -0.021 0.000 0.920 371 S CB 0.314 63.564 63.200 0.085 0.000 0.776 371 S HN 0.087 nan 8.310 nan 0.000 0.517 372 I N 1.974 122.476 120.570 -0.113 0.000 2.291 372 I HA 0.329 4.496 4.170 -0.005 0.000 0.290 372 I C -0.179 175.781 176.117 -0.262 0.000 1.050 372 I CA -0.007 61.192 61.300 -0.168 0.000 1.245 372 I CB 0.584 38.562 38.000 -0.036 0.000 1.405 372 I HN 0.163 nan 8.210 nan 0.000 0.478 373 I N 6.832 127.107 120.570 -0.491 0.000 2.428 373 I HA 0.438 4.605 4.170 -0.005 0.000 0.296 373 I C -0.951 174.534 176.117 -1.054 0.000 0.985 373 I CA -0.325 60.632 61.300 -0.572 0.000 1.260 373 I CB 0.838 38.523 38.000 -0.524 0.000 1.389 373 I HN 0.400 nan 8.210 nan 0.000 0.484 374 Y N 0.000 120.281 120.300 -0.031 0.000 2.660 374 Y HA 0.000 4.547 4.550 -0.006 0.000 0.201 374 Y CA 0.000 58.088 58.100 -0.019 0.000 1.940 374 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 374 Y HN 0.000 nan 8.280 nan 0.000 0.758