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 2hiy_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXTRYALLVR GINVGGKNKV VXAELRQELT NLGLEKVESY INSGNIFFTS DATA SEQUENCE IDSKAQLVEK LETFFAVHYP FIQSFSLLSL EDFEAELENL PAWWSRDLAR DATA SEQUENCE KDFLFYTEGL DVDQVIATVE SLELKDEVLY FGKLGIFWGK FSEESYSKTA DATA SEQUENCE YHKYLLKVPF YRHITIRNAK TFDKIGQXLK K 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.606 177.584 0.037 0.000 1.274 0 A CA 0.000 52.054 52.037 0.028 0.000 0.836 0 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 R N 1.423 121.714 120.500 -0.348 0.000 2.349 3 R HA 0.682 5.023 4.340 0.001 0.000 0.299 3 R C -1.413 174.523 176.300 -0.608 0.000 1.027 3 R CA -0.360 55.539 56.100 -0.334 0.000 0.958 3 R CB 0.613 30.801 30.300 -0.187 0.000 1.047 3 R HN 0.647 nan 8.270 nan 0.000 0.468 4 Y N 1.096 121.131 120.300 -0.442 0.000 2.536 4 Y HA 0.593 5.144 4.550 0.001 0.000 0.347 4 Y C -0.192 175.470 175.900 -0.397 0.000 1.000 4 Y CA -0.974 56.831 58.100 -0.490 0.000 1.051 4 Y CB 2.408 40.349 38.460 -0.866 0.000 1.259 4 Y HN 0.662 nan 8.280 nan 0.000 0.468 5 A N 2.578 125.345 122.820 -0.088 0.000 2.288 5 A HA 0.690 5.011 4.320 0.001 0.000 0.320 5 A C -1.783 175.687 177.584 -0.190 0.000 1.217 5 A CA -0.569 51.324 52.037 -0.241 0.000 0.840 5 A CB 0.724 19.611 19.000 -0.188 0.000 1.179 5 A HN 0.624 nan 8.150 nan 0.000 0.504 6 L N 4.085 125.159 121.223 -0.248 0.000 2.316 6 L HA 0.661 5.001 4.340 0.001 0.000 0.280 6 L C -1.254 175.524 176.870 -0.154 0.000 1.006 6 L CA -0.142 54.656 54.840 -0.070 0.000 0.836 6 L CB 0.677 42.769 42.059 0.055 0.000 1.221 6 L HN 0.594 nan 8.230 nan 0.000 0.418 7 L N 6.277 127.449 121.223 -0.086 0.000 2.346 7 L HA 0.813 5.154 4.340 0.001 0.000 0.276 7 L C -0.425 176.445 176.870 0.001 0.000 1.006 7 L CA -1.097 53.675 54.840 -0.114 0.000 0.817 7 L CB 1.918 43.839 42.059 -0.230 0.000 1.272 7 L HN 0.498 nan 8.230 nan 0.000 0.421 8 V N 0.538 120.437 119.914 -0.026 0.000 3.001 8 V HA 0.833 4.953 4.120 0.001 0.000 0.314 8 V C -0.607 175.481 176.094 -0.009 0.000 1.099 8 V CA -0.914 61.371 62.300 -0.026 0.000 0.989 8 V CB 1.988 33.724 31.823 -0.144 0.000 1.040 8 V HN 0.911 nan 8.190 nan 0.000 0.434 9 R N 1.361 121.854 120.500 -0.010 0.000 2.828 9 R HA 0.917 5.258 4.340 0.001 0.000 0.264 9 R C 0.760 177.060 176.300 -0.001 0.000 1.022 9 R CA -0.021 56.076 56.100 -0.005 0.000 1.021 9 R CB 0.952 31.234 30.300 -0.031 0.000 1.163 9 R HN 2.277 nan 8.270 nan 0.000 0.494 10 G N 0.497 109.301 108.800 0.007 0.000 2.148 10 G HA2 -0.276 3.685 3.960 0.001 0.000 0.254 10 G HA3 -0.276 3.685 3.960 0.001 0.000 0.254 10 G C 0.058 174.962 174.900 0.008 0.000 0.981 10 G CA 0.584 45.693 45.100 0.015 0.000 0.670 10 G HN 0.878 nan 8.290 nan 0.000 0.528 11 I N -4.171 116.408 120.570 0.014 0.000 2.664 11 I HA 0.707 4.878 4.170 0.001 0.000 0.308 11 I C 0.559 176.658 176.117 -0.029 0.000 0.984 11 I CA -0.595 60.705 61.300 -0.000 0.000 1.213 11 I CB 1.078 39.118 38.000 0.066 0.000 1.379 11 I HN -0.057 nan 8.210 nan 0.000 0.501 12 N N 1.711 120.376 118.700 -0.059 0.000 2.740 12 N HA -0.131 4.610 4.740 0.001 0.000 0.248 12 N C -0.785 174.702 175.510 -0.037 0.000 1.062 12 N CA 1.191 54.215 53.050 -0.043 0.000 0.704 12 N CB -1.280 37.196 38.487 -0.018 0.000 0.968 12 N HN 0.745 nan 8.380 nan 0.000 0.547 13 V N -6.224 113.659 119.914 -0.053 0.000 3.114 13 V HA 0.912 5.032 4.120 0.001 0.000 0.308 13 V C 1.271 177.336 176.094 -0.047 0.000 1.168 13 V CA -0.218 62.061 62.300 -0.034 0.000 1.015 13 V CB 1.751 33.566 31.823 -0.014 0.000 1.050 13 V HN 0.455 nan 8.190 nan 0.000 0.433 14 G N 0.489 109.270 108.800 -0.031 0.000 2.187 14 G HA2 0.091 4.051 3.960 0.001 0.000 0.261 14 G HA3 0.091 4.051 3.960 0.001 0.000 0.261 14 G C 1.574 176.448 174.900 -0.043 0.000 1.000 14 G CA 1.092 46.172 45.100 -0.033 0.000 0.718 14 G HN 2.945 nan 8.290 nan 0.000 0.519 15 G N -1.108 107.665 108.800 -0.045 0.000 2.166 15 G HA2 -0.134 3.827 3.960 0.001 0.000 0.260 15 G HA3 -0.134 3.827 3.960 0.001 0.000 0.260 15 G C 0.299 175.156 174.900 -0.071 0.000 0.986 15 G CA 1.769 46.842 45.100 -0.046 0.000 0.683 15 G HN 1.972 nan 8.290 nan 0.000 0.527 16 K N -1.792 118.543 120.400 -0.108 0.000 2.444 16 K HA 0.683 5.003 4.320 0.001 0.000 0.252 16 K C 0.274 176.687 176.600 -0.312 0.000 0.993 16 K CA -0.541 55.638 56.287 -0.181 0.000 0.847 16 K CB 0.935 33.337 32.500 -0.164 0.000 1.340 16 K HN 0.045 nan 8.250 nan 0.000 0.446 17 N N 0.470 118.811 118.700 -0.599 0.000 2.746 17 N HA -0.169 4.572 4.740 0.001 0.000 0.250 17 N C -1.428 173.735 175.510 -0.578 0.000 1.055 17 N CA 0.869 53.156 53.050 -1.272 0.000 0.699 17 N CB -0.967 36.959 38.487 -0.934 0.000 0.919 17 N HN 0.715 nan 8.380 nan 0.000 0.548 18 K N 0.471 120.722 120.400 -0.247 0.000 2.276 18 K HA 0.457 4.778 4.320 0.001 0.000 0.283 18 K C -0.580 176.168 176.600 0.247 0.000 1.044 18 K CA -0.268 56.032 56.287 0.021 0.000 0.944 18 K CB 0.774 33.297 32.500 0.040 0.000 1.012 18 K HN 0.006 nan 8.250 nan 0.000 0.472 19 V N 5.172 125.181 119.914 0.158 0.000 2.569 19 V HA 0.230 4.351 4.120 0.001 0.000 0.301 19 V C -0.160 175.983 176.094 0.081 0.000 1.044 19 V CA -0.994 61.383 62.300 0.130 0.000 0.874 19 V CB 1.584 33.370 31.823 -0.062 0.000 1.002 19 V HN 0.596 nan 8.190 nan 0.000 0.424 23 E N -0.038 120.205 120.200 0.071 0.000 2.046 23 E HA -0.113 4.238 4.350 0.001 0.000 0.190 23 E C 1.877 178.545 176.600 0.113 0.000 0.982 23 E CA 1.438 57.897 56.400 0.097 0.000 0.800 23 E CB -0.090 29.697 29.700 0.145 0.000 0.756 23 E HN 0.469 nan 8.360 nan 0.000 0.449 24 L N 1.618 122.913 121.223 0.120 0.000 2.046 24 L HA -0.168 4.173 4.340 0.001 0.000 0.208 24 L C 2.127 179.006 176.870 0.014 0.000 1.077 24 L CA 1.688 56.592 54.840 0.107 0.000 0.747 24 L CB -0.213 41.866 42.059 0.033 0.000 0.896 24 L HN -0.055 nan 8.230 nan 0.000 0.432 25 R N -0.995 119.512 120.500 0.011 0.000 2.091 25 R HA -0.219 4.122 4.340 0.001 0.000 0.238 25 R C 2.289 178.566 176.300 -0.038 0.000 1.136 25 R CA 1.578 57.672 56.100 -0.010 0.000 0.959 25 R CB -0.437 29.876 30.300 0.021 0.000 0.856 25 R HN 0.417 nan 8.270 nan 0.000 0.437 26 Q N 1.236 121.026 119.800 -0.017 0.000 2.079 26 Q HA -0.163 4.177 4.340 0.001 0.000 0.200 26 Q C 1.536 177.492 176.000 -0.073 0.000 0.974 26 Q CA 1.733 57.518 55.803 -0.031 0.000 0.840 26 Q CB 0.068 28.802 28.738 -0.006 0.000 0.898 26 Q HN 0.349 nan 8.270 nan 0.000 0.430 27 E N -0.344 119.813 120.200 -0.071 0.000 2.051 27 E HA -0.166 4.185 4.350 0.001 0.000 0.192 27 E C 1.979 178.372 176.600 -0.346 0.000 0.991 27 E CA 1.409 57.717 56.400 -0.153 0.000 0.799 27 E CB -0.165 29.528 29.700 -0.011 0.000 0.748 27 E HN 0.360 nan 8.360 nan 0.000 0.449 28 L N 0.533 121.531 121.223 -0.375 0.000 2.093 28 L HA -0.140 4.200 4.340 0.001 0.000 0.208 28 L C 2.514 179.187 176.870 -0.329 0.000 1.085 28 L CA 1.038 55.592 54.840 -0.477 0.000 0.755 28 L CB -0.549 41.240 42.059 -0.449 0.000 0.904 28 L HN 0.178 nan 8.230 nan 0.000 0.435 29 T N -0.379 114.054 114.554 -0.201 0.000 2.720 29 T HA -0.147 4.203 4.350 0.001 0.000 0.268 29 T C 1.689 176.306 174.700 -0.139 0.000 1.037 29 T CA 1.388 63.408 62.100 -0.134 0.000 1.144 29 T CB -0.233 68.589 68.868 -0.076 0.000 0.864 29 T HN 0.278 nan 8.240 nan 0.000 0.444 30 N N 1.093 119.703 118.700 -0.150 0.000 2.381 30 N HA 0.074 4.815 4.740 0.001 0.000 0.182 30 N C 1.499 176.917 175.510 -0.154 0.000 1.025 30 N CA 0.543 53.517 53.050 -0.127 0.000 0.888 30 N CB -0.303 38.120 38.487 -0.107 0.000 0.965 30 N HN 0.391 nan 8.380 nan 0.000 0.438 31 L N -0.847 120.237 121.223 -0.233 0.000 2.599 31 L HA 0.163 4.503 4.340 0.001 0.000 0.230 31 L C 1.169 177.916 176.870 -0.205 0.000 1.141 31 L CA 0.342 55.036 54.840 -0.243 0.000 0.877 31 L CB -0.162 41.667 42.059 -0.383 0.000 1.009 31 L HN 0.203 nan 8.230 nan 0.000 0.447 32 G N -0.057 108.637 108.800 -0.175 0.000 2.163 32 G HA2 -0.210 3.751 3.960 0.001 0.000 0.213 32 G HA3 -0.210 3.751 3.960 0.001 0.000 0.213 32 G C 0.152 174.975 174.900 -0.128 0.000 0.991 32 G CA -0.515 44.510 45.100 -0.125 0.000 0.653 32 G HN 0.155 nan 8.290 nan 0.000 0.518 33 L N 0.686 121.787 121.223 -0.203 0.000 2.395 33 L HA 0.566 4.906 4.340 0.001 0.000 0.269 33 L C 0.664 177.509 176.870 -0.041 0.000 1.133 33 L CA -0.303 54.431 54.840 -0.177 0.000 0.812 33 L CB 0.768 42.529 42.059 -0.496 0.000 1.125 33 L HN 0.198 nan 8.230 nan 0.000 0.452 34 E N 1.891 122.139 120.200 0.080 0.000 2.235 34 E HA 0.283 4.634 4.350 0.001 0.000 0.265 34 E C -0.731 175.938 176.600 0.115 0.000 0.940 34 E CA -0.952 55.493 56.400 0.075 0.000 0.819 34 E CB 1.448 31.190 29.700 0.071 0.000 1.206 34 E HN 0.340 nan 8.360 nan 0.000 0.409 35 K N 0.010 120.455 120.400 0.074 0.000 3.257 35 K HA -0.157 4.164 4.320 0.001 0.000 0.270 35 K C -0.796 175.872 176.600 0.114 0.000 0.984 35 K CA 0.032 56.364 56.287 0.075 0.000 0.739 35 K CB -1.619 30.918 32.500 0.063 0.000 1.351 35 K HN 0.235 nan 8.250 nan 0.000 0.463 36 V N 1.445 121.422 119.914 0.104 0.000 2.488 36 V HA 0.124 4.244 4.120 0.001 0.000 0.277 36 V C 0.763 176.933 176.094 0.126 0.000 1.046 36 V CA 0.304 62.684 62.300 0.134 0.000 0.986 36 V CB 1.121 32.982 31.823 0.063 0.000 0.989 36 V HN 0.265 nan 8.190 nan 0.000 0.475 37 E N 2.643 122.958 120.200 0.192 0.000 2.410 37 E HA 0.786 5.136 4.350 0.001 0.000 0.269 37 E C -0.891 175.886 176.600 0.295 0.000 0.937 37 E CA -0.725 55.798 56.400 0.205 0.000 0.793 37 E CB 2.517 32.324 29.700 0.180 0.000 1.314 37 E HN 0.758 nan 8.360 nan 0.000 0.447 38 S N 0.034 115.901 115.700 0.278 0.000 2.638 38 S HA 0.580 5.051 4.470 0.001 0.000 0.274 38 S C -1.694 173.131 174.600 0.376 0.000 1.157 38 S CA -0.810 57.574 58.200 0.306 0.000 0.826 38 S CB 1.472 64.753 63.200 0.136 0.000 1.139 38 S HN 0.575 nan 8.310 nan 0.000 0.474 39 Y N 2.761 123.204 120.300 0.238 0.000 2.406 39 Y HA 0.614 5.165 4.550 0.001 0.000 0.340 39 Y C 0.376 176.342 175.900 0.111 0.000 0.975 39 Y CA -0.756 57.450 58.100 0.176 0.000 1.056 39 Y CB 0.448 39.053 38.460 0.241 0.000 1.210 39 Y HN 1.239 nan 8.280 nan 0.000 0.448 40 I N 1.053 121.316 120.570 -0.512 0.000 6.622 40 I HA -0.458 3.712 4.170 0.001 0.000 0.100 40 I C -0.424 175.596 176.117 -0.162 0.000 1.323 40 I CA 1.527 62.574 61.300 -0.422 0.000 2.062 40 I CB -0.620 37.013 38.000 -0.612 0.000 2.540 40 I HN 0.684 nan 8.210 nan 0.000 0.254 41 N N -0.423 118.206 118.700 -0.118 0.000 2.159 41 N HA 0.200 4.940 4.740 0.001 0.000 0.217 41 N C 0.937 176.427 175.510 -0.032 0.000 1.223 41 N CA 0.507 53.524 53.050 -0.055 0.000 0.896 41 N CB 0.293 38.754 38.487 -0.043 0.000 1.064 41 N HN 0.679 nan 8.380 nan 0.000 0.518 42 S N -1.186 114.498 115.700 -0.026 0.000 2.558 42 S HA 0.316 4.787 4.470 0.001 0.000 0.217 42 S C 1.011 175.610 174.600 -0.003 0.000 0.975 42 S CA 0.239 58.439 58.200 0.001 0.000 0.912 42 S CB 0.164 63.382 63.200 0.031 0.000 0.776 42 S HN 0.304 nan 8.310 nan 0.000 0.526 43 G N 1.873 110.663 108.800 -0.017 0.000 3.035 43 G HA2 -0.103 3.858 3.960 0.001 0.000 0.214 43 G HA3 -0.103 3.858 3.960 0.001 0.000 0.214 43 G C -0.931 173.929 174.900 -0.066 0.000 1.063 43 G CA -0.814 44.259 45.100 -0.044 0.000 1.109 43 G HN 0.377 nan 8.290 nan 0.000 0.563 44 N N 1.150 119.809 118.700 -0.068 0.000 2.623 44 N HA 0.421 5.162 4.740 0.001 0.000 0.256 44 N C -0.224 175.074 175.510 -0.353 0.000 1.045 44 N CA -0.539 52.400 53.050 -0.186 0.000 0.863 44 N CB 2.145 40.686 38.487 0.090 0.000 1.182 44 N HN 0.603 nan 8.380 nan 0.000 0.523 45 I N 0.248 120.498 120.570 -0.534 0.000 2.750 45 I HA 0.693 4.864 4.170 0.001 0.000 0.308 45 I C -1.499 174.108 176.117 -0.849 0.000 1.016 45 I CA -0.817 60.215 61.300 -0.447 0.000 1.098 45 I CB 1.290 39.242 38.000 -0.080 0.000 1.279 45 I HN 0.117 nan 8.210 nan 0.000 0.454 46 F N 6.072 126.072 119.950 0.083 0.000 2.565 46 F HA 0.707 5.235 4.527 0.001 0.000 0.313 46 F C -0.434 175.441 175.800 0.125 0.000 1.091 46 F CA -0.583 57.423 58.000 0.010 0.000 0.915 46 F CB 1.876 40.841 39.000 -0.059 0.000 1.208 46 F HN 0.527 nan 8.300 nan 0.000 0.453 47 F N -1.457 118.591 119.950 0.163 0.000 2.713 47 F HA 0.841 5.369 4.527 0.001 0.000 0.311 47 F C -1.360 174.529 175.800 0.148 0.000 1.141 47 F CA -1.037 57.026 58.000 0.105 0.000 0.939 47 F CB 1.434 40.448 39.000 0.023 0.000 1.325 47 F HN 0.292 nan 8.300 nan 0.000 0.453 48 T N 1.355 116.104 114.554 0.326 0.000 2.856 48 T HA 0.704 5.055 4.350 0.001 0.000 0.283 48 T C -1.201 173.716 174.700 0.362 0.000 1.008 48 T CA -0.690 61.547 62.100 0.228 0.000 0.997 48 T CB 1.545 70.478 68.868 0.109 0.000 0.992 48 T HN 0.858 nan 8.240 nan 0.000 0.454 49 S N 0.686 116.592 115.700 0.342 0.000 2.547 49 S HA 0.422 4.893 4.470 0.001 0.000 0.270 49 S C 0.505 175.238 174.600 0.222 0.000 1.150 49 S CA -0.808 57.563 58.200 0.285 0.000 0.850 49 S CB 0.832 64.242 63.200 0.351 0.000 1.118 49 S HN 0.746 nan 8.310 nan 0.000 0.461 50 I N -0.455 120.199 120.570 0.139 0.000 3.728 50 I HA 0.407 4.577 4.170 0.001 0.000 0.307 50 I C -0.197 175.984 176.117 0.107 0.000 1.276 50 I CA -0.132 61.234 61.300 0.110 0.000 1.285 50 I CB -0.184 37.856 38.000 0.067 0.000 1.038 50 I HN 0.291 nan 8.210 nan 0.000 0.445 51 D N 3.102 123.564 120.400 0.104 0.000 2.382 51 D HA 0.102 4.743 4.640 0.001 0.000 0.240 51 D C 0.620 176.974 176.300 0.089 0.000 1.146 51 D CA 0.325 54.366 54.000 0.069 0.000 0.897 51 D CB 1.170 41.987 40.800 0.028 0.000 1.197 51 D HN 0.382 nan 8.370 nan 0.000 0.432 52 S N 0.663 116.403 115.700 0.067 0.000 2.584 52 S HA 0.012 4.482 4.470 0.001 0.000 0.270 52 S C 1.155 175.794 174.600 0.066 0.000 1.346 52 S CA -0.512 57.736 58.200 0.081 0.000 1.018 52 S CB 1.282 64.518 63.200 0.061 0.000 0.899 52 S HN 0.490 nan 8.310 nan 0.000 0.542 53 K N 1.265 121.724 120.400 0.098 0.000 2.063 53 K HA -0.160 4.160 4.320 0.001 0.000 0.208 53 K C 2.282 178.912 176.600 0.050 0.000 1.048 53 K CA 1.437 57.763 56.287 0.064 0.000 0.928 53 K CB -0.864 31.723 32.500 0.144 0.000 0.713 53 K HN 0.805 nan 8.250 nan 0.000 0.442 54 A N 0.874 123.730 122.820 0.060 0.000 1.933 54 A HA -0.218 4.103 4.320 0.001 0.000 0.218 54 A C 1.984 179.593 177.584 0.043 0.000 1.175 54 A CA 1.509 53.578 52.037 0.055 0.000 0.628 54 A CB -0.469 18.559 19.000 0.048 0.000 0.814 54 A HN 0.461 nan 8.150 nan 0.000 0.444 55 Q N -0.513 119.305 119.800 0.029 0.000 2.084 55 Q HA -0.078 4.263 4.340 0.001 0.000 0.202 55 Q C 2.051 178.047 176.000 -0.007 0.000 0.978 55 Q CA 1.422 57.232 55.803 0.012 0.000 0.844 55 Q CB -0.307 28.435 28.738 0.007 0.000 0.898 55 Q HN 0.685 nan 8.270 nan 0.000 0.426 56 L N -0.338 120.872 121.223 -0.022 0.000 2.056 56 L HA -0.176 4.165 4.340 0.001 0.000 0.207 56 L C 2.307 179.178 176.870 0.002 0.000 1.078 56 L CA 0.692 55.494 54.840 -0.064 0.000 0.749 56 L CB -0.408 41.578 42.059 -0.121 0.000 0.901 56 L HN 0.100 nan 8.230 nan 0.000 0.433 57 V N -0.228 119.742 119.914 0.094 0.000 2.295 57 V HA -0.279 3.842 4.120 0.001 0.000 0.246 57 V C 2.404 178.623 176.094 0.209 0.000 1.049 57 V CA 1.796 64.244 62.300 0.248 0.000 1.024 57 V CB -0.466 31.481 31.823 0.206 0.000 0.648 57 V HN 0.453 nan 8.190 nan 0.000 0.447 58 E N -0.078 120.186 120.200 0.106 0.000 2.077 58 E HA -0.278 4.072 4.350 0.001 0.000 0.193 58 E C 2.306 178.937 176.600 0.052 0.000 0.989 58 E CA 1.412 57.861 56.400 0.080 0.000 0.800 58 E CB -0.160 29.568 29.700 0.046 0.000 0.746 58 E HN 0.539 nan 8.360 nan 0.000 0.452 59 K N 1.009 121.407 120.400 -0.002 0.000 2.032 59 K HA -0.166 4.155 4.320 0.001 0.000 0.209 59 K C 2.151 178.689 176.600 -0.103 0.000 1.048 59 K CA 1.076 57.323 56.287 -0.066 0.000 0.927 59 K CB -0.044 32.375 32.500 -0.135 0.000 0.712 59 K HN 0.069 nan 8.250 nan 0.000 0.441 60 L N 0.620 121.754 121.223 -0.148 0.000 2.072 60 L HA -0.112 4.229 4.340 0.001 0.000 0.205 60 L C 2.338 179.153 176.870 -0.092 0.000 1.079 60 L CA 1.166 55.797 54.840 -0.348 0.000 0.752 60 L CB -0.330 41.384 42.059 -0.575 0.000 0.906 60 L HN 0.251 nan 8.230 nan 0.000 0.436 61 E N -0.340 120.008 120.200 0.248 0.000 2.085 61 E HA -0.211 4.139 4.350 0.001 0.000 0.194 61 E C 2.104 178.815 176.600 0.185 0.000 0.994 61 E CA 1.903 58.514 56.400 0.353 0.000 0.801 61 E CB -0.117 29.755 29.700 0.287 0.000 0.743 61 E HN 0.410 nan 8.360 nan 0.000 0.453 62 T N 0.759 115.375 114.554 0.103 0.000 2.708 62 T HA -0.168 4.183 4.350 0.001 0.000 0.266 62 T C 1.482 176.221 174.700 0.064 0.000 1.037 62 T CA 1.170 63.310 62.100 0.067 0.000 1.146 62 T CB -0.396 68.501 68.868 0.049 0.000 0.865 62 T HN 0.175 nan 8.240 nan 0.000 0.435 63 F N 1.468 121.352 119.950 -0.110 0.000 2.069 63 F HA -0.102 4.426 4.527 0.001 0.000 0.298 63 F C 1.713 177.506 175.800 -0.011 0.000 1.113 63 F CA 1.229 59.163 58.000 -0.111 0.000 1.214 63 F CB -0.574 38.228 39.000 -0.330 0.000 0.978 63 F HN 0.080 nan 8.300 nan 0.000 0.474 64 F N 0.806 120.728 119.950 -0.047 0.000 2.171 64 F HA -0.055 4.472 4.527 0.000 0.000 0.300 64 F C 2.652 178.338 175.800 -0.190 0.000 1.090 64 F CA 0.965 58.874 58.000 -0.152 0.000 1.293 64 F CB -1.733 37.277 39.000 0.017 0.000 1.013 64 F HN 0.093 nan 8.300 nan 0.000 0.486 65 A N -0.346 122.516 122.820 0.071 0.000 1.972 65 A HA -0.098 4.223 4.320 0.001 0.000 0.219 65 A C 2.368 179.873 177.584 -0.131 0.000 1.169 65 A CA 1.944 53.975 52.037 -0.009 0.000 0.635 65 A CB -1.042 17.968 19.000 0.018 0.000 0.810 65 A HN 0.210 nan 8.150 nan 0.000 0.446 66 V N -1.509 118.263 119.914 -0.236 0.000 2.500 66 V HA -0.063 4.058 4.120 0.001 0.000 0.243 66 V C 2.145 177.855 176.094 -0.639 0.000 1.039 66 V CA 1.573 63.610 62.300 -0.437 0.000 1.053 66 V CB -0.684 30.823 31.823 -0.526 0.000 0.695 66 V HN 0.661 nan 8.190 nan 0.000 0.463 67 H N -2.371 116.400 119.070 -0.499 0.000 2.729 67 H HA 0.241 4.797 4.556 0.000 0.000 0.263 67 H C -0.212 174.543 175.328 -0.955 0.000 0.961 67 H CA 0.512 56.113 56.048 -0.746 0.000 1.217 67 H CB 0.885 30.033 29.762 -1.024 0.000 1.447 67 H HN 0.441 nan 8.280 nan 0.000 0.496 68 Y N 0.650 120.743 120.300 -0.345 0.000 2.529 68 Y HA 0.232 4.783 4.550 0.001 0.000 0.319 68 Y C -2.001 173.447 175.900 -0.754 0.000 1.063 68 Y CA -1.929 55.783 58.100 -0.646 0.000 1.178 68 Y CB 1.226 39.342 38.460 -0.574 0.000 1.123 68 Y HN 0.018 nan 8.280 nan 0.000 0.625 69 P HA -0.138 nan 4.420 nan 0.000 0.230 69 P C 1.136 178.367 177.300 -0.115 0.000 1.158 69 P CA 1.069 64.065 63.100 -0.173 0.000 0.769 69 P CB -0.223 31.436 31.700 -0.069 0.000 0.807 70 F N -1.571 118.405 119.950 0.043 0.000 2.748 70 F HA 0.202 4.730 4.527 0.000 0.000 0.299 70 F C 1.008 176.790 175.800 -0.029 0.000 1.154 70 F CA -0.457 57.551 58.000 0.014 0.000 1.446 70 F CB -1.408 37.603 39.000 0.018 0.000 1.112 70 F HN -0.281 nan 8.300 nan 0.000 0.584 71 I N 2.273 122.675 120.570 -0.281 0.000 2.278 71 I HA 0.090 4.260 4.170 0.001 0.000 0.296 71 I C 0.535 176.577 176.117 -0.125 0.000 1.121 71 I CA 0.344 61.480 61.300 -0.275 0.000 1.267 71 I CB 0.541 38.088 38.000 -0.756 0.000 1.447 71 I HN 0.300 nan 8.210 nan 0.000 0.509 72 Q N 3.402 123.175 119.800 -0.045 0.000 2.247 72 Q HA 0.146 4.486 4.340 0.001 0.000 0.211 72 Q C 0.075 176.061 176.000 -0.024 0.000 0.861 72 Q CA -0.098 55.706 55.803 0.002 0.000 0.949 72 Q CB 0.832 29.575 28.738 0.009 0.000 1.115 72 Q HN 0.766 nan 8.270 nan 0.000 0.507 73 S N -0.210 115.456 115.700 -0.057 0.000 2.570 73 S HA 0.772 5.243 4.470 0.001 0.000 0.270 73 S C -1.018 173.612 174.600 0.050 0.000 1.149 73 S CA -0.923 57.228 58.200 -0.082 0.000 0.837 73 S CB 1.476 64.566 63.200 -0.183 0.000 1.124 73 S HN 0.231 nan 8.310 nan 0.000 0.465 74 F N -1.458 118.515 119.950 0.039 0.000 2.693 74 F HA 0.836 5.364 4.527 0.001 0.000 0.309 74 F C -0.968 174.889 175.800 0.094 0.000 1.129 74 F CA -0.951 57.073 58.000 0.040 0.000 0.948 74 F CB 1.046 40.085 39.000 0.066 0.000 1.315 74 F HN 0.532 nan 8.300 nan 0.000 0.447 75 S N 2.116 118.014 115.700 0.330 0.000 2.508 75 S HA 0.758 5.228 4.470 0.001 0.000 0.284 75 S C -1.311 173.484 174.600 0.326 0.000 1.192 75 S CA -0.526 57.834 58.200 0.266 0.000 1.070 75 S CB 1.524 64.818 63.200 0.157 0.000 1.004 75 S HN 0.744 nan 8.310 nan 0.000 0.493 76 L N 4.479 125.894 121.223 0.321 0.000 2.441 76 L HA 0.709 5.050 4.340 0.001 0.000 0.270 76 L C -1.643 175.389 176.870 0.270 0.000 0.973 76 L CA -0.505 54.512 54.840 0.295 0.000 0.842 76 L CB 1.156 43.443 42.059 0.380 0.000 1.239 76 L HN 0.669 nan 8.230 nan 0.000 0.406 77 L N 2.464 123.833 121.223 0.244 0.000 2.434 77 L HA 0.969 5.309 4.340 0.001 0.000 0.260 77 L C -0.193 176.779 176.870 0.170 0.000 0.983 77 L CA -0.496 54.490 54.840 0.242 0.000 0.820 77 L CB 1.966 44.169 42.059 0.240 0.000 1.361 77 L HN 0.530 nan 8.230 nan 0.000 0.410 78 S N 1.212 116.949 115.700 0.063 0.000 2.693 78 S HA 0.459 4.929 4.470 0.001 0.000 0.276 78 S C 0.919 175.454 174.600 -0.109 0.000 1.192 78 S CA -0.397 57.661 58.200 -0.237 0.000 0.994 78 S CB 1.367 64.381 63.200 -0.312 0.000 1.012 78 S HN 0.932 nan 8.310 nan 0.000 0.550 79 L N 0.955 122.065 121.223 -0.189 0.000 2.013 79 L HA -0.100 4.240 4.340 0.001 0.000 0.212 79 L C 2.514 179.381 176.870 -0.006 0.000 1.073 79 L CA 2.444 57.233 54.840 -0.085 0.000 0.753 79 L CB -1.188 40.794 42.059 -0.127 0.000 0.890 79 L HN 1.026 nan 8.230 nan 0.000 0.432 80 E N -0.871 119.304 120.200 -0.043 0.000 2.085 80 E HA -0.268 4.083 4.350 0.001 0.000 0.194 80 E C 1.764 178.384 176.600 0.033 0.000 0.994 80 E CA 1.565 57.960 56.400 -0.007 0.000 0.801 80 E CB -0.099 29.587 29.700 -0.022 0.000 0.743 80 E HN 0.591 nan 8.360 nan 0.000 0.453 81 D N -0.124 120.309 120.400 0.054 0.000 2.104 81 D HA -0.182 4.458 4.640 0.001 0.000 0.194 81 D C 1.673 178.033 176.300 0.100 0.000 0.994 81 D CA 0.936 54.993 54.000 0.094 0.000 0.830 81 D CB -0.435 40.450 40.800 0.142 0.000 0.959 81 D HN 0.217 nan 8.370 nan 0.000 0.452 82 F N 1.702 121.642 119.950 -0.017 0.000 2.146 82 F HA -0.105 4.422 4.527 0.001 0.000 0.298 82 F C 2.272 178.045 175.800 -0.045 0.000 1.096 82 F CA 1.035 59.005 58.000 -0.050 0.000 1.275 82 F CB 0.184 39.121 39.000 -0.104 0.000 1.008 82 F HN -0.191 nan 8.300 nan 0.000 0.480 83 E N 0.226 120.483 120.200 0.095 0.000 2.153 83 E HA -0.178 4.172 4.350 0.001 0.000 0.194 83 E C 2.340 178.924 176.600 -0.025 0.000 0.988 83 E CA 0.996 57.412 56.400 0.027 0.000 0.811 83 E CB -0.585 29.136 29.700 0.035 0.000 0.746 83 E HN 0.472 nan 8.360 nan 0.000 0.466 84 A N 1.241 124.051 122.820 -0.018 0.000 1.898 84 A HA -0.204 4.116 4.320 0.001 0.000 0.216 84 A C 2.139 179.699 177.584 -0.040 0.000 1.181 84 A CA 1.702 53.731 52.037 -0.014 0.000 0.620 84 A CB -0.390 18.619 19.000 0.015 0.000 0.819 84 A HN 0.161 nan 8.150 nan 0.000 0.442 85 E N 0.222 120.363 120.200 -0.099 0.000 2.085 85 E HA -0.129 4.222 4.350 0.001 0.000 0.194 85 E C 1.716 178.236 176.600 -0.132 0.000 0.994 85 E CA 1.153 57.480 56.400 -0.123 0.000 0.801 85 E CB -0.388 29.131 29.700 -0.301 0.000 0.743 85 E HN 0.597 nan 8.360 nan 0.000 0.453 86 L N 0.729 121.832 121.223 -0.200 0.000 2.456 86 L HA -0.085 4.256 4.340 0.001 0.000 0.224 86 L C 1.697 178.523 176.870 -0.074 0.000 1.148 86 L CA 0.626 55.398 54.840 -0.113 0.000 0.825 86 L CB -0.245 41.773 42.059 -0.067 0.000 0.937 86 L HN 0.097 nan 8.230 nan 0.000 0.450 87 E N -0.308 119.852 120.200 -0.067 0.000 2.481 87 E HA -0.052 4.299 4.350 0.001 0.000 0.195 87 E C 0.391 176.942 176.600 -0.082 0.000 1.047 87 E CA 0.393 56.758 56.400 -0.058 0.000 0.867 87 E CB 0.010 29.690 29.700 -0.033 0.000 0.858 87 E HN 0.274 nan 8.360 nan 0.000 0.513 88 N N 0.255 118.890 118.700 -0.109 0.000 2.622 88 N HA 0.129 4.870 4.740 0.001 0.000 0.304 88 N C -1.077 174.214 175.510 -0.364 0.000 1.844 88 N CA -0.049 52.902 53.050 -0.165 0.000 0.886 88 N CB 0.104 38.565 38.487 -0.045 0.000 1.366 88 N HN -0.086 nan 8.380 nan 0.000 0.491 89 L N 1.105 122.073 121.223 -0.425 0.000 2.380 89 L HA 0.445 4.786 4.340 0.001 0.000 0.273 89 L C -1.641 174.698 176.870 -0.885 0.000 1.138 89 L CA -1.566 52.817 54.840 -0.761 0.000 0.832 89 L CB 0.309 42.099 42.059 -0.447 0.000 1.124 89 L HN 0.103 nan 8.230 nan 0.000 0.454 90 P HA 0.010 nan 4.420 nan 0.000 0.267 90 P C 0.172 176.987 177.300 -0.808 0.000 1.200 90 P CA -0.081 62.275 63.100 -1.240 0.000 0.772 90 P CB 0.885 31.361 31.700 -2.039 0.000 0.855 91 A N 3.727 126.252 122.820 -0.491 0.000 1.972 91 A HA -0.140 4.181 4.320 0.001 0.000 0.219 91 A C 1.699 179.227 177.584 -0.095 0.000 1.169 91 A CA 1.175 53.085 52.037 -0.210 0.000 0.635 91 A CB -1.294 17.661 19.000 -0.075 0.000 0.810 91 A HN 0.843 nan 8.150 nan 0.000 0.446 92 W N -2.196 119.100 121.300 -0.007 0.000 2.699 92 W HA -0.069 4.592 4.660 0.001 0.000 0.249 92 W C 1.757 178.321 176.519 0.075 0.000 1.280 92 W CA 0.082 57.459 57.345 0.053 0.000 1.345 92 W CB -0.914 28.606 29.460 0.100 0.000 1.128 92 W HN 0.596 nan 8.180 nan 0.000 0.642 93 W N 2.590 123.589 121.300 -0.503 0.000 2.392 93 W HA -0.133 4.528 4.660 0.001 0.000 0.279 93 W C 0.764 177.201 176.519 -0.137 0.000 1.225 93 W CA 1.637 58.739 57.345 -0.404 0.000 1.233 93 W CB -0.199 28.800 29.460 -0.769 0.000 1.122 93 W HN -0.178 nan 8.180 nan 0.000 0.561 94 S N 0.434 116.108 115.700 -0.044 0.000 2.577 94 S HA 0.180 4.651 4.470 0.001 0.000 0.219 94 S C 0.368 174.949 174.600 -0.032 0.000 0.962 94 S CA -0.153 58.006 58.200 -0.068 0.000 0.921 94 S CB 0.206 63.394 63.200 -0.019 0.000 0.789 94 S HN 0.128 nan 8.310 nan 0.000 0.497 95 R N 1.163 121.676 120.500 0.021 0.000 2.607 95 R HA 0.297 4.637 4.340 0.001 0.000 0.261 95 R C -0.630 175.686 176.300 0.027 0.000 1.051 95 R CA -0.673 55.462 56.100 0.058 0.000 1.110 95 R CB 0.369 30.758 30.300 0.148 0.000 1.158 95 R HN -0.069 nan 8.270 nan 0.000 0.543 96 D N 1.565 121.988 120.400 0.037 0.000 2.994 96 D HA 0.127 4.767 4.640 0.001 0.000 0.240 96 D C -0.564 175.759 176.300 0.039 0.000 1.195 96 D CA -0.300 53.708 54.000 0.014 0.000 0.957 96 D CB -0.218 40.590 40.800 0.012 0.000 1.105 96 D HN 0.125 nan 8.370 nan 0.000 0.477 97 L N 0.792 122.042 121.223 0.044 0.000 2.473 97 L HA 0.233 4.573 4.340 0.001 0.000 0.268 97 L C 1.882 178.752 176.870 0.000 0.000 1.215 97 L CA 0.132 55.002 54.840 0.050 0.000 0.823 97 L CB 0.435 42.478 42.059 -0.027 0.000 1.099 97 L HN 0.238 nan 8.230 nan 0.000 0.483 98 A N 2.924 125.753 122.820 0.015 0.000 1.883 98 A HA -0.049 4.272 4.320 0.001 0.000 0.217 98 A C 0.815 178.358 177.584 -0.069 0.000 1.186 98 A CA 1.376 53.400 52.037 -0.021 0.000 0.624 98 A CB -0.135 18.864 19.000 -0.002 0.000 0.822 98 A HN 0.604 nan 8.150 nan 0.000 0.444 99 R N -0.849 119.613 120.500 -0.064 0.000 2.604 99 R HA 0.539 4.880 4.340 0.001 0.000 0.281 99 R C -1.578 174.678 176.300 -0.073 0.000 1.020 99 R CA -0.435 55.617 56.100 -0.079 0.000 0.899 99 R CB 1.743 31.995 30.300 -0.080 0.000 1.205 99 R HN 0.220 nan 8.270 nan 0.000 0.450 100 K N 2.010 122.362 120.400 -0.080 0.000 2.507 100 K HA 0.397 4.718 4.320 0.001 0.000 0.252 100 K C -1.220 175.419 176.600 0.065 0.000 0.943 100 K CA -0.714 55.544 56.287 -0.050 0.000 0.808 100 K CB 2.229 34.497 32.500 -0.386 0.000 1.142 100 K HN 0.445 nan 8.250 nan 0.000 0.426 101 D N 1.848 122.401 120.400 0.255 0.000 2.575 101 D HA 0.313 4.954 4.640 0.001 0.000 0.236 101 D C -1.267 175.337 176.300 0.506 0.000 1.075 101 D CA -0.443 53.752 54.000 0.324 0.000 0.860 101 D CB 2.025 42.899 40.800 0.123 0.000 1.475 101 D HN 0.242 nan 8.370 nan 0.000 0.474 102 F N 1.434 121.538 119.950 0.257 0.000 2.467 102 F HA 0.363 4.890 4.527 0.001 0.000 0.336 102 F C -1.095 174.662 175.800 -0.072 0.000 1.123 102 F CA -0.853 57.081 58.000 -0.110 0.000 0.964 102 F CB 0.972 39.727 39.000 -0.408 0.000 1.136 102 F HN 0.069 nan 8.300 nan 0.000 0.447 103 L N 7.580 128.447 121.223 -0.593 0.000 2.287 103 L HA 0.316 4.657 4.340 0.001 0.000 0.280 103 L C -0.807 175.781 176.870 -0.470 0.000 1.055 103 L CA -0.106 54.599 54.840 -0.224 0.000 0.863 103 L CB -0.295 41.763 42.059 -0.001 0.000 1.245 103 L HN 0.403 nan 8.230 nan 0.000 0.432 104 F N 2.341 122.278 119.950 -0.022 0.000 2.495 104 F HA 0.231 4.759 4.527 0.001 0.000 0.365 104 F C 0.504 176.349 175.800 0.074 0.000 1.090 104 F CA -0.016 58.022 58.000 0.064 0.000 1.235 104 F CB 0.181 39.350 39.000 0.282 0.000 1.119 104 F HN 0.264 nan 8.300 nan 0.000 0.562 105 Y N 0.983 121.438 120.300 0.258 0.000 2.550 105 Y HA 0.218 4.768 4.550 0.001 0.000 0.343 105 Y C 1.007 177.026 175.900 0.197 0.000 1.245 105 Y CA -1.141 57.058 58.100 0.165 0.000 1.462 105 Y CB -0.030 38.493 38.460 0.105 0.000 1.340 105 Y HN 0.566 nan 8.280 nan 0.000 0.604 106 T N -0.877 113.861 114.554 0.306 0.000 2.948 106 T HA 0.377 4.727 4.350 0.001 0.000 0.285 106 T C -0.316 174.433 174.700 0.081 0.000 1.019 106 T CA -1.298 60.904 62.100 0.170 0.000 1.013 106 T CB 1.355 70.295 68.868 0.121 0.000 1.117 106 T HN 0.340 nan 8.240 nan 0.000 0.533 107 E N 0.402 120.575 120.200 -0.046 0.000 2.415 107 E HA 0.350 4.700 4.350 0.001 0.000 0.263 107 E C 1.417 177.969 176.600 -0.079 0.000 0.995 107 E CA 1.323 57.671 56.400 -0.086 0.000 0.915 107 E CB 0.549 30.101 29.700 -0.248 0.000 0.951 107 E HN 1.146 nan 8.360 nan 0.000 0.449 108 G N 2.293 111.070 108.800 -0.038 0.000 2.176 108 G HA2 -0.305 3.655 3.960 0.001 0.000 0.253 108 G HA3 -0.305 3.655 3.960 0.001 0.000 0.253 108 G C 0.187 175.061 174.900 -0.044 0.000 0.979 108 G CA 0.287 45.364 45.100 -0.038 0.000 0.641 108 G HN 0.432 nan 8.290 nan 0.000 0.530 109 L N 1.789 122.991 121.223 -0.035 0.000 2.453 109 L HA 0.509 4.850 4.340 0.001 0.000 0.272 109 L C 0.322 177.113 176.870 -0.132 0.000 1.182 109 L CA -0.292 54.510 54.840 -0.064 0.000 0.858 109 L CB 0.875 42.913 42.059 -0.035 0.000 1.120 109 L HN 0.164 nan 8.230 nan 0.000 0.474 110 D N 3.928 124.246 120.400 -0.136 0.000 2.470 110 D HA 0.044 4.684 4.640 0.001 0.000 0.226 110 D C 1.059 177.215 176.300 -0.239 0.000 1.196 110 D CA 0.026 53.934 54.000 -0.154 0.000 0.979 110 D CB 0.597 41.331 40.800 -0.110 0.000 1.059 110 D HN 0.437 nan 8.370 nan 0.000 0.515 111 V N 3.285 122.998 119.914 -0.334 0.000 2.343 111 V HA -0.213 3.908 4.120 0.001 0.000 0.247 111 V C 1.780 177.636 176.094 -0.397 0.000 1.051 111 V CA 1.506 63.482 62.300 -0.539 0.000 1.036 111 V CB -0.217 31.199 31.823 -0.679 0.000 0.654 111 V HN 0.470 nan 8.190 nan 0.000 0.451 112 D N -0.599 119.634 120.400 -0.278 0.000 2.178 112 D HA -0.184 4.457 4.640 0.001 0.000 0.201 112 D C 2.191 178.366 176.300 -0.209 0.000 0.980 112 D CA 1.234 55.091 54.000 -0.239 0.000 0.842 112 D CB -0.126 40.569 40.800 -0.174 0.000 0.948 112 D HN 0.426 nan 8.370 nan 0.000 0.472 113 Q N 0.642 120.340 119.800 -0.170 0.000 2.123 113 Q HA -0.063 4.277 4.340 0.001 0.000 0.199 113 Q C 2.049 177.983 176.000 -0.109 0.000 0.966 113 Q CA 0.821 56.557 55.803 -0.112 0.000 0.845 113 Q CB -0.314 28.383 28.738 -0.068 0.000 0.907 113 Q HN 0.072 nan 8.270 nan 0.000 0.439 114 V N 0.568 120.360 119.914 -0.205 0.000 2.287 114 V HA -0.291 3.830 4.120 0.001 0.000 0.248 114 V C 2.248 178.206 176.094 -0.228 0.000 1.053 114 V CA 1.966 64.065 62.300 -0.335 0.000 1.027 114 V CB -0.576 30.884 31.823 -0.605 0.000 0.646 114 V HN 0.396 nan 8.190 nan 0.000 0.447 115 I N 0.241 120.629 120.570 -0.303 0.000 2.179 115 I HA -0.246 3.924 4.170 0.001 0.000 0.242 115 I C 2.678 178.641 176.117 -0.257 0.000 1.088 115 I CA 1.509 62.523 61.300 -0.475 0.000 1.357 115 I CB -0.621 36.911 38.000 -0.779 0.000 1.051 115 I HN 0.300 nan 8.210 nan 0.000 0.409 116 A N 0.291 123.005 122.820 -0.177 0.000 1.908 116 A HA -0.218 4.103 4.320 0.001 0.000 0.218 116 A C 2.382 179.973 177.584 0.012 0.000 1.181 116 A CA 2.529 54.516 52.037 -0.082 0.000 0.627 116 A CB -1.096 17.860 19.000 -0.072 0.000 0.818 116 A HN 0.388 nan 8.150 nan 0.000 0.445 117 T N -0.446 114.151 114.554 0.071 0.000 2.708 117 T HA -0.106 4.245 4.350 0.001 0.000 0.266 117 T C 1.879 176.720 174.700 0.235 0.000 1.037 117 T CA 1.569 63.774 62.100 0.175 0.000 1.146 117 T CB -0.404 68.657 68.868 0.323 0.000 0.865 117 T HN 0.152 nan 8.240 nan 0.000 0.435 118 V N 1.540 121.630 119.914 0.293 0.000 2.407 118 V HA -0.156 3.964 4.120 0.001 0.000 0.248 118 V C 2.391 178.615 176.094 0.217 0.000 1.055 118 V CA 1.632 64.132 62.300 0.334 0.000 1.049 118 V CB -0.598 31.465 31.823 0.400 0.000 0.662 118 V HN 0.558 nan 8.190 nan 0.000 0.455 119 E N 0.553 120.859 120.200 0.177 0.000 2.265 119 E HA -0.164 4.187 4.350 0.001 0.000 0.196 119 E C 2.223 178.866 176.600 0.071 0.000 0.996 119 E CA 1.344 57.814 56.400 0.116 0.000 0.832 119 E CB -0.163 29.568 29.700 0.051 0.000 0.756 119 E HN 0.763 nan 8.360 nan 0.000 0.491 120 S N 0.205 115.944 115.700 0.066 0.000 2.522 120 S HA 0.009 4.480 4.470 0.001 0.000 0.227 120 S C 0.880 175.489 174.600 0.016 0.000 0.986 120 S CA -0.077 58.141 58.200 0.030 0.000 0.929 120 S CB -0.206 63.003 63.200 0.015 0.000 0.769 120 S HN 0.044 nan 8.310 nan 0.000 0.529 121 L N 1.951 123.210 121.223 0.059 0.000 2.397 121 L HA 0.358 4.699 4.340 0.001 0.000 0.271 121 L C 0.569 177.493 176.870 0.091 0.000 1.148 121 L CA -0.263 54.612 54.840 0.059 0.000 0.825 121 L CB 0.548 42.738 42.059 0.217 0.000 1.117 121 L HN 0.291 nan 8.230 nan 0.000 0.456 122 E N 3.707 123.966 120.200 0.098 0.000 2.052 122 E HA 0.271 4.621 4.350 0.001 0.000 0.283 122 E C -0.781 175.936 176.600 0.195 0.000 1.071 122 E CA -0.516 55.959 56.400 0.126 0.000 0.851 122 E CB 0.587 30.351 29.700 0.106 0.000 1.066 122 E HN 0.423 nan 8.360 nan 0.000 0.396 123 L N 4.590 125.904 121.223 0.152 0.000 2.439 123 L HA 0.151 4.492 4.340 0.001 0.000 0.269 123 L C 1.120 178.074 176.870 0.139 0.000 1.179 123 L CA -0.179 54.761 54.840 0.167 0.000 0.828 123 L CB 0.448 42.565 42.059 0.097 0.000 1.106 123 L HN 0.534 nan 8.230 nan 0.000 0.467 124 K N 0.933 121.423 120.400 0.151 0.000 4.675 124 K HA 0.158 4.478 4.320 0.001 0.000 0.244 124 K C -0.395 176.285 176.600 0.135 0.000 1.075 124 K CA -0.353 56.005 56.287 0.118 0.000 1.964 124 K CB -0.164 32.395 32.500 0.098 0.000 2.954 124 K HN 0.398 nan 8.250 nan 0.000 0.670 125 D N 2.550 123.035 120.400 0.142 0.000 2.713 125 D HA 0.057 4.698 4.640 0.001 0.000 0.229 125 D C -0.826 175.659 176.300 0.308 0.000 1.136 125 D CA 0.100 54.237 54.000 0.228 0.000 1.010 125 D CB -0.371 40.541 40.800 0.187 0.000 1.084 125 D HN 0.323 nan 8.370 nan 0.000 0.495 126 E N -0.934 119.418 120.200 0.253 0.000 2.416 126 E HA 0.523 4.874 4.350 0.001 0.000 0.280 126 E C -1.639 174.900 176.600 -0.100 0.000 1.055 126 E CA -1.034 55.355 56.400 -0.018 0.000 0.825 126 E CB 1.126 30.934 29.700 0.181 0.000 1.312 126 E HN -0.076 nan 8.360 nan 0.000 0.452 127 V N 0.751 120.397 119.914 -0.447 0.000 3.049 127 V HA 0.614 4.735 4.120 0.001 0.000 0.309 127 V C -1.134 174.602 176.094 -0.597 0.000 1.148 127 V CA -0.717 61.253 62.300 -0.549 0.000 0.990 127 V CB 1.800 33.084 31.823 -0.898 0.000 1.039 127 V HN 0.704 nan 8.190 nan 0.000 0.430 128 L N 1.789 122.757 121.223 -0.424 0.000 2.415 128 L HA 0.838 5.178 4.340 0.001 0.000 0.256 128 L C -1.491 175.357 176.870 -0.037 0.000 1.010 128 L CA -0.718 53.930 54.840 -0.320 0.000 0.826 128 L CB 1.977 43.407 42.059 -1.048 0.000 1.405 128 L HN 0.609 nan 8.230 nan 0.000 0.410 129 Y N 1.109 121.364 120.300 -0.075 0.000 2.433 129 Y HA 0.695 5.246 4.550 0.001 0.000 0.337 129 Y C -1.564 174.238 175.900 -0.163 0.000 1.026 129 Y CA -0.934 57.132 58.100 -0.056 0.000 1.037 129 Y CB 1.806 40.330 38.460 0.107 0.000 1.245 129 Y HN 0.564 nan 8.280 nan 0.000 0.443 130 F N 5.139 124.830 119.950 -0.432 0.000 2.434 130 F HA 0.469 4.996 4.527 0.001 0.000 0.358 130 F C 1.013 176.685 175.800 -0.214 0.000 1.136 130 F CA 0.086 57.922 58.000 -0.274 0.000 1.157 130 F CB 0.365 39.223 39.000 -0.237 0.000 1.167 130 F HN 0.612 nan 8.300 nan 0.000 0.539 131 G N 2.187 111.095 108.800 0.178 0.000 2.532 131 G HA2 0.212 4.173 3.960 0.001 0.000 0.291 131 G HA3 0.212 4.173 3.960 0.001 0.000 0.291 131 G C 0.824 175.849 174.900 0.208 0.000 1.349 131 G CA -0.460 44.828 45.100 0.312 0.000 1.038 131 G HN 0.470 nan 8.290 nan 0.000 0.518 132 K N -1.021 119.503 120.400 0.207 0.000 2.031 132 K HA 0.132 4.452 4.320 0.001 0.000 0.205 132 K C 2.156 178.904 176.600 0.246 0.000 1.049 132 K CA 1.266 57.672 56.287 0.199 0.000 0.939 132 K CB -0.510 32.082 32.500 0.152 0.000 0.717 132 K HN 0.347 nan 8.250 nan 0.000 0.438 133 L N -0.890 120.445 121.223 0.187 0.000 2.607 133 L HA 0.328 4.669 4.340 0.001 0.000 0.228 133 L C 0.873 177.663 176.870 -0.135 0.000 1.123 133 L CA -0.019 54.961 54.840 0.233 0.000 0.890 133 L CB 0.448 42.710 42.059 0.338 0.000 1.103 133 L HN 0.362 nan 8.230 nan 0.000 0.468 134 G N 0.006 108.381 108.800 -0.707 0.000 2.333 134 G HA2 0.274 4.234 3.960 0.001 0.000 0.288 134 G HA3 0.274 4.234 3.960 0.001 0.000 0.288 134 G C -1.661 172.386 174.900 -1.421 0.000 1.286 134 G CA -0.802 43.271 45.100 -1.712 0.000 0.865 134 G HN -0.112 nan 8.290 nan 0.000 0.506 135 I N 0.767 120.442 120.570 -1.492 0.000 2.362 135 I HA 0.415 4.586 4.170 0.001 0.000 0.289 135 I C -0.706 174.851 176.117 -0.935 0.000 0.994 135 I CA -0.515 60.282 61.300 -0.838 0.000 1.158 135 I CB 1.403 39.198 38.000 -0.342 0.000 1.315 135 I HN 0.246 nan 8.210 nan 0.000 0.451 136 F N 5.594 125.288 119.950 -0.427 0.000 2.427 136 F HA 0.224 4.752 4.527 0.001 0.000 0.352 136 F C -0.104 175.872 175.800 0.293 0.000 1.100 136 F CA 0.006 57.903 58.000 -0.171 0.000 1.191 136 F CB 0.733 39.498 39.000 -0.391 0.000 1.128 136 F HN 0.467 nan 8.300 nan 0.000 0.533 137 W N 4.029 125.578 121.300 0.416 0.000 2.728 137 W HA 0.555 5.216 4.660 0.001 0.000 0.324 137 W C -0.783 175.803 176.519 0.113 0.000 1.012 137 W CA -1.574 55.885 57.345 0.191 0.000 1.279 137 W CB 1.704 31.178 29.460 0.023 0.000 1.289 137 W HN 0.583 nan 8.180 nan 0.000 0.418 138 G N 3.899 112.867 108.800 0.280 0.000 2.388 138 G HA2 0.602 4.562 3.960 0.001 0.000 0.330 138 G HA3 0.602 4.562 3.960 0.001 0.000 0.330 138 G C -1.353 173.363 174.900 -0.307 0.000 1.142 138 G CA -0.589 44.482 45.100 -0.048 0.000 0.908 138 G HN 0.139 nan 8.290 nan 0.000 0.473 139 K N 1.587 121.834 120.400 -0.255 0.000 2.358 139 K HA 0.446 4.766 4.320 0.001 0.000 0.260 139 K C 0.059 176.556 176.600 -0.171 0.000 0.956 139 K CA -0.766 55.413 56.287 -0.182 0.000 0.834 139 K CB 1.587 34.127 32.500 0.066 0.000 1.102 139 K HN 0.351 nan 8.250 nan 0.000 0.431 140 F N -0.255 119.714 119.950 0.031 0.000 2.206 140 F HA 0.010 4.538 4.527 0.001 0.000 0.298 140 F C 1.075 176.891 175.800 0.028 0.000 1.090 140 F CA 0.563 58.571 58.000 0.013 0.000 1.323 140 F CB 0.321 39.314 39.000 -0.012 0.000 1.028 140 F HN 0.363 nan 8.300 nan 0.000 0.492 141 S N -0.886 114.948 115.700 0.222 0.000 2.540 141 S HA 0.254 4.725 4.470 0.001 0.000 0.275 141 S C 0.592 175.264 174.600 0.120 0.000 1.123 141 S CA -0.712 57.574 58.200 0.143 0.000 0.907 141 S CB 1.206 64.484 63.200 0.129 0.000 1.081 141 S HN 0.024 nan 8.310 nan 0.000 0.476 142 E N 2.098 122.330 120.200 0.053 0.000 2.204 142 E HA -0.093 4.258 4.350 0.001 0.000 0.195 142 E C 1.249 177.880 176.600 0.051 0.000 0.990 142 E CA 0.879 57.290 56.400 0.019 0.000 0.821 142 E CB 0.089 29.765 29.700 -0.041 0.000 0.750 142 E HN 0.636 nan 8.360 nan 0.000 0.477 143 E N 0.360 120.590 120.200 0.051 0.000 2.110 143 E HA -0.100 4.251 4.350 0.001 0.000 0.193 143 E C 1.925 178.559 176.600 0.057 0.000 0.988 143 E CA 1.309 57.735 56.400 0.044 0.000 0.804 143 E CB -0.078 29.643 29.700 0.035 0.000 0.745 143 E HN 0.249 nan 8.360 nan 0.000 0.458 144 S N -1.066 114.683 115.700 0.082 0.000 2.523 144 S HA 0.026 4.496 4.470 0.001 0.000 0.217 144 S C 1.760 176.405 174.600 0.074 0.000 0.996 144 S CA -0.441 57.803 58.200 0.073 0.000 0.921 144 S CB -0.275 62.974 63.200 0.082 0.000 0.829 144 S HN 0.197 nan 8.310 nan 0.000 0.495 145 Y N 4.058 124.337 120.300 -0.034 0.000 2.151 145 Y HA -0.249 4.302 4.550 0.001 0.000 0.284 145 Y C 2.560 178.382 175.900 -0.130 0.000 1.166 145 Y CA 1.990 60.043 58.100 -0.078 0.000 1.163 145 Y CB -0.549 37.833 38.460 -0.130 0.000 0.974 145 Y HN 0.502 nan 8.280 nan 0.000 0.511 146 S N -0.823 114.834 115.700 -0.073 0.000 2.474 146 S HA -0.112 4.359 4.470 0.001 0.000 0.235 146 S C 1.507 176.098 174.600 -0.015 0.000 0.997 146 S CA 1.045 59.177 58.200 -0.112 0.000 0.949 146 S CB -0.350 62.849 63.200 -0.001 0.000 0.766 146 S HN 0.532 nan 8.310 nan 0.000 0.517 147 K N 1.927 122.300 120.400 -0.045 0.000 2.374 147 K HA 0.099 4.419 4.320 0.001 0.000 0.196 147 K C 0.540 177.107 176.600 -0.055 0.000 1.023 147 K CA 0.361 56.627 56.287 -0.036 0.000 1.103 147 K CB 0.296 32.796 32.500 0.000 0.000 0.848 147 K HN 0.631 nan 8.250 nan 0.000 0.528 148 T N -2.043 112.450 114.554 -0.103 0.000 2.860 148 T HA 0.230 4.581 4.350 0.001 0.000 0.299 148 T C 1.406 176.076 174.700 -0.051 0.000 1.045 148 T CA -0.230 61.840 62.100 -0.051 0.000 1.071 148 T CB 1.682 70.477 68.868 -0.121 0.000 0.985 148 T HN 0.061 nan 8.240 nan 0.000 0.537 149 A N 1.269 124.170 122.820 0.135 0.000 1.933 149 A HA -0.024 4.297 4.320 0.001 0.000 0.218 149 A C 1.987 179.663 177.584 0.153 0.000 1.175 149 A CA 1.353 53.538 52.037 0.247 0.000 0.628 149 A CB -1.424 17.918 19.000 0.569 0.000 0.814 149 A HN 0.988 nan 8.150 nan 0.000 0.444 150 Y N -0.182 120.084 120.300 -0.058 0.000 2.114 150 Y HA -0.328 4.223 4.550 0.001 0.000 0.282 150 Y C 2.446 178.133 175.900 -0.355 0.000 1.165 150 Y CA 2.631 60.410 58.100 -0.534 0.000 1.148 150 Y CB -0.513 37.391 38.460 -0.926 0.000 0.972 150 Y HN 0.571 nan 8.280 nan 0.000 0.504 151 H N -0.337 118.508 119.070 -0.375 0.000 2.395 151 H HA 0.016 4.573 4.556 0.001 0.000 0.299 151 H C 1.914 177.028 175.328 -0.358 0.000 1.070 151 H CA 1.898 57.717 56.048 -0.383 0.000 1.356 151 H CB 0.050 29.536 29.762 -0.460 0.000 1.401 151 H HN 0.264 nan 8.280 nan 0.000 0.524 152 K N -1.026 119.109 120.400 -0.441 0.000 2.305 152 K HA -0.015 4.306 4.320 0.001 0.000 0.199 152 K C 0.412 176.623 176.600 -0.648 0.000 1.047 152 K CA 0.731 56.624 56.287 -0.657 0.000 0.976 152 K CB 0.495 32.455 32.500 -0.899 0.000 0.765 152 K HN 0.351 nan 8.250 nan 0.000 0.474 153 Y N -1.526 118.684 120.300 -0.149 0.000 2.448 153 Y HA 0.134 4.685 4.550 0.001 0.000 0.257 153 Y C 1.253 177.047 175.900 -0.177 0.000 1.089 153 Y CA -0.731 57.298 58.100 -0.119 0.000 1.245 153 Y CB 0.070 38.523 38.460 -0.010 0.000 1.282 153 Y HN -0.136 nan 8.280 nan 0.000 0.529 154 L N 0.392 121.519 121.223 -0.160 0.000 2.083 154 L HA -0.134 4.206 4.340 0.001 0.000 0.209 154 L C 1.837 178.537 176.870 -0.282 0.000 1.083 154 L CA 1.741 56.454 54.840 -0.211 0.000 0.752 154 L CB -0.718 41.111 42.059 -0.383 0.000 0.899 154 L HN 0.250 nan 8.230 nan 0.000 0.433 155 L N -1.168 119.798 121.223 -0.429 0.000 2.456 155 L HA -0.184 4.157 4.340 0.001 0.000 0.224 155 L C 2.078 178.727 176.870 -0.367 0.000 1.148 155 L CA 0.836 55.298 54.840 -0.629 0.000 0.825 155 L CB -0.338 41.406 42.059 -0.525 0.000 0.937 155 L HN 0.283 nan 8.230 nan 0.000 0.450 156 K N -0.347 119.928 120.400 -0.208 0.000 2.356 156 K HA 0.061 4.382 4.320 0.001 0.000 0.195 156 K C 0.624 177.150 176.600 -0.124 0.000 1.037 156 K CA 0.085 56.299 56.287 -0.120 0.000 1.014 156 K CB 0.269 32.752 32.500 -0.028 0.000 0.815 156 K HN 0.188 nan 8.250 nan 0.000 0.507 157 V N -0.198 119.598 119.914 -0.196 0.000 2.775 157 V HA 0.119 4.240 4.120 0.001 0.000 0.299 157 V C -1.912 174.045 176.094 -0.228 0.000 1.062 157 V CA -1.471 60.664 62.300 -0.276 0.000 1.063 157 V CB 1.066 32.491 31.823 -0.663 0.000 0.994 157 V HN -0.083 nan 8.190 nan 0.000 0.483 158 P HA -0.031 nan 4.420 nan 0.000 0.222 158 P C 1.016 178.382 177.300 0.109 0.000 1.147 158 P CA 1.319 64.437 63.100 0.030 0.000 0.790 158 P CB -0.112 31.637 31.700 0.083 0.000 0.780 159 F N -4.100 115.942 119.950 0.152 0.000 2.797 159 F HA 0.201 4.729 4.527 0.001 0.000 0.302 159 F C 1.922 177.864 175.800 0.236 0.000 1.130 159 F CA -0.752 57.355 58.000 0.178 0.000 1.387 159 F CB -1.445 37.645 39.000 0.150 0.000 1.107 159 F HN -0.180 nan 8.300 nan 0.000 0.577 160 Y N 2.308 122.542 120.300 -0.111 0.000 2.114 160 Y HA -0.164 4.387 4.550 0.001 0.000 0.282 160 Y C 2.067 178.021 175.900 0.091 0.000 1.165 160 Y CA 1.873 59.932 58.100 -0.068 0.000 1.148 160 Y CB -0.246 38.127 38.460 -0.145 0.000 0.972 160 Y HN 0.035 nan 8.280 nan 0.000 0.504 161 R N -0.904 119.682 120.500 0.142 0.000 2.319 161 R HA -0.004 4.337 4.340 0.001 0.000 0.204 161 R C -0.086 176.087 176.300 -0.212 0.000 0.954 161 R CA 0.485 56.575 56.100 -0.018 0.000 1.066 161 R CB -0.169 30.168 30.300 0.062 0.000 0.991 161 R HN 0.478 nan 8.270 nan 0.000 0.486 162 H N -0.477 118.646 119.070 0.087 0.000 2.649 162 H HA 0.241 4.798 4.556 0.001 0.000 0.258 162 H C -0.253 175.173 175.328 0.165 0.000 1.165 162 H CA -0.339 55.779 56.048 0.116 0.000 1.006 162 H CB 0.412 30.250 29.762 0.126 0.000 1.743 162 H HN 0.123 nan 8.280 nan 0.000 0.609 163 I N -3.382 117.308 120.570 0.201 0.000 3.042 163 I HA 0.667 4.837 4.170 0.001 0.000 0.310 163 I C -0.673 175.525 176.117 0.135 0.000 1.117 163 I CA -0.955 60.482 61.300 0.229 0.000 1.003 163 I CB 2.800 40.991 38.000 0.319 0.000 1.228 163 I HN -0.253 nan 8.210 nan 0.000 0.443 164 T N 4.170 118.859 114.554 0.224 0.000 3.009 164 T HA 0.560 4.911 4.350 0.001 0.000 0.346 164 T C -0.490 174.424 174.700 0.358 0.000 1.092 164 T CA -0.228 62.008 62.100 0.227 0.000 1.080 164 T CB 0.196 69.195 68.868 0.217 0.000 1.037 164 T HN 0.359 nan 8.240 nan 0.000 0.487 165 I N 4.527 125.250 120.570 0.255 0.000 2.342 165 I HA 0.542 4.712 4.170 0.001 0.000 0.291 165 I C 0.310 176.645 176.117 0.363 0.000 1.010 165 I CA -0.818 60.667 61.300 0.309 0.000 1.308 165 I CB 0.721 38.856 38.000 0.226 0.000 1.400 165 I HN 0.199 nan 8.210 nan 0.000 0.488 166 R N 3.933 124.719 120.500 0.477 0.000 2.795 166 R HA 0.373 4.714 4.340 0.001 0.000 0.275 166 R C -0.817 175.750 176.300 0.445 0.000 0.981 166 R CA -1.088 55.296 56.100 0.474 0.000 0.917 166 R CB 1.681 32.371 30.300 0.649 0.000 1.202 166 R HN 0.698 nan 8.270 nan 0.000 0.469 167 N N -0.051 118.862 118.700 0.354 0.000 2.347 167 N HA 0.129 4.870 4.740 0.001 0.000 0.253 167 N C 0.788 176.502 175.510 0.340 0.000 1.274 167 N CA 0.088 53.309 53.050 0.285 0.000 0.941 167 N CB 0.356 38.947 38.487 0.174 0.000 1.200 167 N HN 0.518 nan 8.380 nan 0.000 0.514 168 A N -0.255 122.660 122.820 0.158 0.000 1.972 168 A HA -0.187 4.134 4.320 0.001 0.000 0.219 168 A C 2.037 179.751 177.584 0.218 0.000 1.169 168 A CA 1.584 53.670 52.037 0.081 0.000 0.635 168 A CB -0.828 17.830 19.000 -0.571 0.000 0.810 168 A HN 0.841 nan 8.150 nan 0.000 0.446 169 K N -0.741 119.751 120.400 0.153 0.000 2.026 169 K HA -0.134 4.186 4.320 0.001 0.000 0.208 169 K C 1.887 178.621 176.600 0.223 0.000 1.048 169 K CA 1.898 58.280 56.287 0.158 0.000 0.929 169 K CB -0.329 32.248 32.500 0.128 0.000 0.713 169 K HN 0.403 nan 8.250 nan 0.000 0.439 170 T N 0.756 115.496 114.554 0.311 0.000 2.857 170 T HA -0.107 4.244 4.350 0.001 0.000 0.266 170 T C 1.332 176.242 174.700 0.351 0.000 1.048 170 T CA 1.104 63.411 62.100 0.346 0.000 1.139 170 T CB -0.344 68.787 68.868 0.438 0.000 0.874 170 T HN 0.295 nan 8.240 nan 0.000 0.455 171 F N 2.454 122.615 119.950 0.351 0.000 2.091 171 F HA -0.210 4.317 4.527 0.001 0.000 0.299 171 F C 2.092 178.092 175.800 0.333 0.000 1.103 171 F CA 1.960 60.221 58.000 0.436 0.000 1.228 171 F CB -0.395 38.915 39.000 0.517 0.000 0.984 171 F HN 0.147 nan 8.300 nan 0.000 0.477 172 D N -0.121 120.556 120.400 0.462 0.000 2.144 172 D HA -0.248 4.392 4.640 0.001 0.000 0.199 172 D C 2.128 178.409 176.300 -0.032 0.000 0.984 172 D CA 1.445 55.592 54.000 0.244 0.000 0.834 172 D CB -0.176 40.763 40.800 0.232 0.000 0.955 172 D HN 0.162 nan 8.370 nan 0.000 0.465 173 K N 0.242 120.573 120.400 -0.115 0.000 2.097 173 K HA -0.012 4.309 4.320 0.001 0.000 0.205 173 K C 1.998 178.337 176.600 -0.436 0.000 1.050 173 K CA 0.958 57.028 56.287 -0.362 0.000 0.938 173 K CB -0.459 31.625 32.500 -0.693 0.000 0.718 173 K HN 0.275 nan 8.250 nan 0.000 0.442 174 I N 0.194 120.566 120.570 -0.329 0.000 2.208 174 I HA -0.235 3.936 4.170 0.001 0.000 0.245 174 I C 2.249 177.922 176.117 -0.739 0.000 1.097 174 I CA 1.577 62.650 61.300 -0.379 0.000 1.363 174 I CB -0.635 37.176 38.000 -0.315 0.000 1.051 174 I HN 0.421 nan 8.210 nan 0.000 0.413 175 G N 0.071 108.330 108.800 -0.902 0.000 2.418 175 G HA2 -0.140 3.820 3.960 0.001 0.000 0.217 175 G HA3 -0.140 3.820 3.960 0.001 0.000 0.217 175 G C 1.063 175.734 174.900 -0.382 0.000 1.158 175 G CA 0.260 44.932 45.100 -0.714 0.000 0.771 175 G HN 0.250 nan 8.290 nan 0.000 0.545 179 K N 1.552 121.827 120.400 -0.208 0.000 2.569 179 K HA 0.116 4.437 4.320 0.001 0.000 0.193 179 K C 0.214 176.739 176.600 -0.125 0.000 1.026 179 K CA 0.294 56.496 56.287 -0.141 0.000 1.093 179 K CB 0.238 32.666 32.500 -0.120 0.000 0.849 179 K HN 0.275 nan 8.250 nan 0.000 0.509 180 K N 0.000 120.315 120.400 -0.142 0.000 2.780 180 K HA 0.000 4.321 4.320 0.001 0.000 0.191 180 K CA 0.000 56.222 56.287 -0.109 0.000 0.838 180 K CB 0.000 32.424 32.500 -0.127 0.000 1.064 180 K HN 0.000 nan 8.250 nan 0.000 0.543