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 1fyu_1_B DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGAALITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYAKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG IFNNSKQDNS YQTLGVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILH AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFQASLPE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.304 62.300 0.006 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 E N 2.499 122.706 120.200 0.011 0.000 2.167 2 E HA 0.665 5.015 4.350 -0.000 0.000 0.284 2 E C -0.692 175.922 176.600 0.023 0.000 1.016 2 E CA -0.082 56.337 56.400 0.032 0.000 0.817 2 E CB 1.254 30.977 29.700 0.038 0.000 1.080 2 E HN 0.735 nan 8.360 nan 0.000 0.397 3 T N 4.789 119.366 114.554 0.039 0.000 2.861 3 T HA 0.476 4.826 4.350 -0.000 0.000 0.287 3 T C -1.058 173.678 174.700 0.060 0.000 1.003 3 T CA -0.578 61.538 62.100 0.028 0.000 0.977 3 T CB 1.008 69.877 68.868 0.002 0.000 0.996 3 T HN 0.477 nan 8.240 nan 0.000 0.448 4 I N 1.935 122.543 120.570 0.064 0.000 2.646 4 I HA 0.820 4.990 4.170 -0.000 0.000 0.299 4 I C -0.887 175.250 176.117 0.032 0.000 1.036 4 I CA -0.159 61.215 61.300 0.124 0.000 1.074 4 I CB 2.082 40.222 38.000 0.235 0.000 1.258 4 I HN 0.606 nan 8.210 nan 0.000 0.430 5 S N 7.017 122.737 115.700 0.033 0.000 2.582 5 S HA 0.680 5.149 4.470 -0.000 0.000 0.287 5 S C -1.402 173.144 174.600 -0.091 0.000 1.146 5 S CA -0.599 57.528 58.200 -0.122 0.000 0.941 5 S CB 0.138 63.260 63.200 -0.130 0.000 1.115 5 S HN 0.678 nan 8.310 nan 0.000 0.458 6 F N 1.403 121.166 119.950 -0.313 0.000 2.629 6 F HA 0.932 5.458 4.527 -0.000 0.000 0.316 6 F C -0.419 175.081 175.800 -0.500 0.000 1.081 6 F CA -0.878 56.847 58.000 -0.458 0.000 0.954 6 F CB 1.575 40.161 39.000 -0.690 0.000 1.337 6 F HN 0.509 nan 8.300 nan 0.000 0.474 7 S N 1.091 116.561 115.700 -0.385 0.000 2.543 7 S HA 0.749 5.219 4.470 -0.000 0.000 0.271 7 S C -2.129 172.155 174.600 -0.527 0.000 1.148 7 S CA -0.479 57.507 58.200 -0.356 0.000 0.914 7 S CB 0.863 63.935 63.200 -0.214 0.000 1.096 7 S HN 0.552 nan 8.310 nan 0.000 0.471 8 F N 2.842 122.820 119.950 0.047 0.000 2.577 8 F HA 0.432 4.958 4.527 -0.000 0.000 0.344 8 F C 1.238 176.947 175.800 -0.151 0.000 1.145 8 F CA -0.673 57.271 58.000 -0.094 0.000 0.996 8 F CB 1.876 40.734 39.000 -0.237 0.000 1.248 8 F HN 0.597 nan 8.300 nan 0.000 0.447 9 S N 2.106 117.832 115.700 0.043 0.000 2.453 9 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 9 S C 0.377 174.971 174.600 -0.010 0.000 1.005 9 S CA 1.261 59.476 58.200 0.025 0.000 0.949 9 S CB -0.244 62.971 63.200 0.026 0.000 0.774 9 S HN 0.797 nan 8.310 nan 0.000 0.510 10 E N -1.821 118.314 120.200 -0.109 0.000 2.432 10 E HA 0.375 4.725 4.350 -0.000 0.000 0.279 10 E C -1.622 174.755 176.600 -0.371 0.000 1.099 10 E CA -0.990 55.307 56.400 -0.170 0.000 0.859 10 E CB 0.135 29.856 29.700 0.035 0.000 1.402 10 E HN 0.120 nan 8.360 nan 0.000 0.451 11 F N 0.466 120.492 119.950 0.127 0.000 2.492 11 F HA 0.464 4.991 4.527 -0.000 0.000 0.327 11 F C -0.150 175.678 175.800 0.045 0.000 1.079 11 F CA -0.582 57.442 58.000 0.039 0.000 0.967 11 F CB 2.033 41.013 39.000 -0.033 0.000 1.169 11 F HN 0.533 nan 8.300 nan 0.000 0.472 12 E N 1.322 121.647 120.200 0.209 0.000 2.292 12 E HA 0.548 4.898 4.350 -0.000 0.000 0.272 12 E C -3.130 173.529 176.600 0.098 0.000 0.881 12 E CA -2.609 53.871 56.400 0.134 0.000 0.754 12 E CB 1.941 31.708 29.700 0.111 0.000 1.201 12 E HN 0.159 nan 8.360 nan 0.000 0.425 13 P HA 0.060 nan 4.420 nan 0.000 0.264 13 P C 0.748 178.069 177.300 0.034 0.000 1.183 13 P CA 1.534 64.656 63.100 0.038 0.000 0.763 13 P CB 0.614 32.333 31.700 0.031 0.000 0.807 14 G N 2.352 111.163 108.800 0.018 0.000 2.205 14 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.261 14 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.261 14 G C 0.434 175.349 174.900 0.025 0.000 0.980 14 G CA 0.082 45.192 45.100 0.016 0.000 0.632 14 G HN 0.740 nan 8.290 nan 0.000 0.533 15 N N 1.295 120.021 118.700 0.043 0.000 2.418 15 N HA 0.279 5.019 4.740 -0.000 0.000 0.277 15 N C 1.397 176.931 175.510 0.040 0.000 1.317 15 N CA 0.662 53.753 53.050 0.068 0.000 0.922 15 N CB 0.125 38.680 38.487 0.113 0.000 1.194 15 N HN 0.500 nan 8.380 nan 0.000 0.485 16 D N 1.952 122.370 120.400 0.030 0.000 2.392 16 D HA -0.124 4.516 4.640 -0.000 0.000 0.228 16 D C 0.282 176.566 176.300 -0.027 0.000 1.003 16 D CA 0.734 54.731 54.000 -0.005 0.000 0.917 16 D CB -0.049 40.746 40.800 -0.010 0.000 0.890 16 D HN 0.506 nan 8.370 nan 0.000 0.532 17 N N -0.954 117.760 118.700 0.024 0.000 2.398 17 N HA 0.156 4.895 4.740 -0.000 0.000 0.188 17 N C -0.899 174.583 175.510 -0.046 0.000 1.122 17 N CA 0.171 53.214 53.050 -0.012 0.000 0.866 17 N CB 0.352 38.971 38.487 0.221 0.000 0.970 17 N HN 0.111 nan 8.380 nan 0.000 0.462 18 L N 0.039 121.244 121.223 -0.030 0.000 2.385 18 L HA 0.412 4.752 4.340 -0.000 0.000 0.273 18 L C -0.390 176.444 176.870 -0.061 0.000 0.990 18 L CA -0.447 54.369 54.840 -0.041 0.000 0.821 18 L CB 1.867 43.883 42.059 -0.071 0.000 1.279 18 L HN -0.191 nan 8.230 nan 0.000 0.412 19 T N 4.413 118.933 114.554 -0.056 0.000 2.743 19 T HA 0.612 4.961 4.350 -0.000 0.000 0.292 19 T C -0.343 174.322 174.700 -0.058 0.000 0.972 19 T CA -0.353 61.712 62.100 -0.058 0.000 0.967 19 T CB 0.591 69.425 68.868 -0.057 0.000 0.926 19 T HN 0.091 nan 8.240 nan 0.000 0.459 20 L N 3.979 125.162 121.223 -0.067 0.000 2.309 20 L HA 0.490 4.830 4.340 -0.000 0.000 0.282 20 L C 0.318 177.147 176.870 -0.069 0.000 1.036 20 L CA -0.057 54.735 54.840 -0.079 0.000 0.806 20 L CB 1.386 43.392 42.059 -0.088 0.000 1.220 20 L HN 0.591 nan 8.230 nan 0.000 0.429 21 Q N 1.166 120.922 119.800 -0.073 0.000 2.397 21 Q HA 0.680 5.020 4.340 -0.000 0.000 0.275 21 Q C 0.408 176.360 176.000 -0.081 0.000 1.090 21 Q CA -0.360 55.402 55.803 -0.069 0.000 0.809 21 Q CB 2.401 31.103 28.738 -0.060 0.000 1.362 21 Q HN 0.805 nan 8.270 nan 0.000 0.431 22 G N 1.400 110.153 108.800 -0.079 0.000 2.583 22 G HA2 -0.406 3.553 3.960 -0.000 0.000 0.292 22 G HA3 -0.406 3.553 3.960 -0.000 0.000 0.292 22 G C 0.636 175.488 174.900 -0.081 0.000 1.203 22 G CA 0.352 45.401 45.100 -0.085 0.000 0.987 22 G HN 0.870 nan 8.290 nan 0.000 0.554 23 A N 0.583 123.353 122.820 -0.084 0.000 2.167 23 A HA 0.640 4.960 4.320 -0.000 0.000 0.214 23 A C 1.911 179.450 177.584 -0.075 0.000 1.151 23 A CA 1.624 53.617 52.037 -0.073 0.000 0.735 23 A CB -0.814 18.147 19.000 -0.065 0.000 0.802 23 A HN 2.519 nan 8.150 nan 0.000 0.467 24 A N 0.041 122.806 122.820 -0.092 0.000 2.591 24 A HA 0.385 4.704 4.320 -0.000 0.000 0.244 24 A C -0.093 177.428 177.584 -0.105 0.000 1.031 24 A CA 0.710 52.679 52.037 -0.114 0.000 0.767 24 A CB -0.363 18.558 19.000 -0.133 0.000 0.942 24 A HN 1.070 nan 8.150 nan 0.000 0.514 25 L N 3.066 124.222 121.223 -0.112 0.000 2.466 25 L HA 0.705 5.044 4.340 -0.000 0.000 0.258 25 L C -1.246 175.561 176.870 -0.106 0.000 0.973 25 L CA -0.875 53.911 54.840 -0.091 0.000 0.826 25 L CB 1.741 43.765 42.059 -0.059 0.000 1.372 25 L HN 0.628 nan 8.230 nan 0.000 0.409 26 I N 3.282 123.805 120.570 -0.078 0.000 2.354 26 I HA 0.253 4.423 4.170 -0.000 0.000 0.286 26 I C 0.544 176.659 176.117 -0.003 0.000 1.007 26 I CA -0.463 60.805 61.300 -0.054 0.000 1.167 26 I CB 1.888 39.870 38.000 -0.030 0.000 1.320 26 I HN 0.686 nan 8.210 nan 0.000 0.458 27 T N 1.524 116.085 114.554 0.012 0.000 2.802 27 T HA 0.029 4.379 4.350 -0.000 0.000 0.305 27 T C 0.789 175.521 174.700 0.054 0.000 1.053 27 T CA -0.207 61.912 62.100 0.032 0.000 1.058 27 T CB 1.256 70.149 68.868 0.042 0.000 0.988 27 T HN 0.513 nan 8.240 nan 0.000 0.539 28 Q N 0.428 120.258 119.800 0.050 0.000 2.297 28 Q HA 0.009 4.349 4.340 -0.000 0.000 0.204 28 Q C 2.311 178.353 176.000 0.070 0.000 0.962 28 Q CA 1.445 57.281 55.803 0.055 0.000 0.879 28 Q CB -0.379 28.385 28.738 0.043 0.000 0.947 28 Q HN 0.910 nan 8.270 nan 0.000 0.462 29 S N -2.201 113.546 115.700 0.080 0.000 2.650 29 S HA 0.230 4.700 4.470 -0.000 0.000 0.219 29 S C 1.380 176.059 174.600 0.131 0.000 0.960 29 S CA 0.382 58.640 58.200 0.097 0.000 0.925 29 S CB 0.154 63.413 63.200 0.100 0.000 0.775 29 S HN 0.476 nan 8.310 nan 0.000 0.525 30 G N 0.055 108.939 108.800 0.140 0.000 2.175 30 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 30 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 30 G C 0.103 175.172 174.900 0.282 0.000 0.982 30 G CA 0.036 45.252 45.100 0.194 0.000 0.641 30 G HN 1.151 nan 8.290 nan 0.000 0.527 31 V N 1.358 121.400 119.914 0.212 0.000 2.509 31 V HA 0.775 4.895 4.120 -0.000 0.000 0.284 31 V C 0.417 176.510 176.094 -0.001 0.000 1.047 31 V CA -0.762 61.628 62.300 0.151 0.000 0.952 31 V CB 1.473 33.330 31.823 0.057 0.000 0.988 31 V HN 0.845 nan 8.190 nan 0.000 0.469 32 L N 7.112 128.237 121.223 -0.162 0.000 2.283 32 L HA 0.453 4.793 4.340 -0.000 0.000 0.287 32 L C 0.083 176.791 176.870 -0.271 0.000 1.073 32 L CA 0.449 55.057 54.840 -0.386 0.000 0.822 32 L CB 0.815 42.321 42.059 -0.922 0.000 1.186 32 L HN 0.759 nan 8.230 nan 0.000 0.436 33 Q N 5.660 125.353 119.800 -0.178 0.000 2.390 33 Q HA 0.233 4.573 4.340 -0.000 0.000 0.249 33 Q C 0.805 176.742 176.000 -0.106 0.000 0.996 33 Q CA -0.295 55.441 55.803 -0.111 0.000 0.899 33 Q CB 1.493 30.195 28.738 -0.059 0.000 1.216 33 Q HN 0.800 nan 8.270 nan 0.000 0.465 34 L N 1.024 122.191 121.223 -0.095 0.000 2.046 34 L HA -0.090 4.249 4.340 -0.000 0.000 0.208 34 L C 1.207 178.047 176.870 -0.051 0.000 1.077 34 L CA 1.153 55.934 54.840 -0.099 0.000 0.747 34 L CB -0.267 41.724 42.059 -0.113 0.000 0.896 34 L HN 0.605 nan 8.230 nan 0.000 0.432 35 T N -2.776 111.798 114.554 0.033 0.000 2.885 35 T HA 0.278 4.628 4.350 -0.000 0.000 0.285 35 T C -0.303 174.424 174.700 0.045 0.000 1.019 35 T CA -0.938 61.196 62.100 0.056 0.000 1.010 35 T CB 2.334 71.313 68.868 0.186 0.000 1.022 35 T HN -0.036 nan 8.240 nan 0.000 0.466 36 K N 1.663 122.076 120.400 0.021 0.000 2.524 36 K HA 0.178 4.498 4.320 -0.000 0.000 0.279 36 K C -0.835 175.791 176.600 0.042 0.000 0.993 36 K CA 0.021 56.316 56.287 0.014 0.000 1.030 36 K CB 0.080 32.573 32.500 -0.011 0.000 0.891 36 K HN 0.607 nan 8.250 nan 0.000 0.488 37 I N 4.829 125.419 120.570 0.033 0.000 2.410 37 I HA 0.130 4.299 4.170 -0.000 0.000 0.286 37 I C -0.171 175.971 176.117 0.042 0.000 1.009 37 I CA -1.073 60.255 61.300 0.046 0.000 1.111 37 I CB 1.608 39.629 38.000 0.035 0.000 1.262 37 I HN 0.698 nan 8.210 nan 0.000 0.443 38 N N 5.036 123.771 118.700 0.059 0.000 2.307 38 N HA -0.056 4.684 4.740 -0.000 0.000 0.230 38 N C 1.028 176.564 175.510 0.042 0.000 1.297 38 N CA 0.003 53.084 53.050 0.053 0.000 0.884 38 N CB 0.507 39.041 38.487 0.077 0.000 1.115 38 N HN 0.637 nan 8.380 nan 0.000 0.436 39 Q N 0.053 119.874 119.800 0.035 0.000 2.437 39 Q HA -0.106 4.234 4.340 -0.000 0.000 0.210 39 Q C 0.416 176.435 176.000 0.032 0.000 0.972 39 Q CA 0.989 56.810 55.803 0.029 0.000 0.903 39 Q CB -0.268 28.484 28.738 0.024 0.000 0.967 39 Q HN 0.525 nan 8.270 nan 0.000 0.486 40 N N 0.119 118.843 118.700 0.040 0.000 2.322 40 N HA 0.064 4.804 4.740 -0.000 0.000 0.194 40 N C 1.017 176.547 175.510 0.033 0.000 1.126 40 N CA 0.810 53.883 53.050 0.038 0.000 0.845 40 N CB 0.686 39.202 38.487 0.048 0.000 0.976 40 N HN 0.434 nan 8.380 nan 0.000 0.475 41 G N 0.051 108.871 108.800 0.034 0.000 2.225 41 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 41 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 41 G C 0.039 174.952 174.900 0.022 0.000 0.988 41 G CA 0.310 45.425 45.100 0.026 0.000 0.625 41 G HN 0.246 nan 8.290 nan 0.000 0.527 42 M N 2.159 121.784 119.600 0.041 0.000 2.250 42 M HA 0.360 4.840 4.480 -0.000 0.000 0.344 42 M C -2.014 174.357 176.300 0.119 0.000 1.150 42 M CA -2.850 52.480 55.300 0.051 0.000 1.147 42 M CB 0.290 32.966 32.600 0.127 0.000 1.498 42 M HN 0.071 nan 8.290 nan 0.000 0.461 43 P HA 0.275 nan 4.420 nan 0.000 0.275 43 P C -1.178 176.284 177.300 0.270 0.000 1.227 43 P CA -0.350 62.856 63.100 0.176 0.000 0.781 43 P CB 0.598 32.390 31.700 0.154 0.000 0.906 44 A N 4.775 127.711 122.820 0.193 0.000 2.301 44 A HA 0.564 4.884 4.320 -0.000 0.000 0.312 44 A C 0.263 177.973 177.584 0.209 0.000 1.182 44 A CA -0.834 51.315 52.037 0.186 0.000 0.826 44 A CB 0.286 19.320 19.000 0.057 0.000 1.134 44 A HN 0.655 nan 8.150 nan 0.000 0.501 45 W N 0.908 122.236 121.300 0.046 0.000 2.030 45 W HA 0.435 5.095 4.660 -0.000 0.000 0.360 45 W C -0.337 176.223 176.519 0.069 0.000 1.370 45 W CA -0.055 57.316 57.345 0.042 0.000 1.433 45 W CB -0.322 29.124 29.460 -0.023 0.000 1.204 45 W HN 0.771 nan 8.180 nan 0.000 0.649 46 D N 0.549 121.057 120.400 0.181 0.000 2.697 46 D HA -0.216 4.424 4.640 -0.000 0.000 0.238 46 D C -0.952 175.280 176.300 -0.112 0.000 1.152 46 D CA 1.372 55.374 54.000 0.002 0.000 0.666 46 D CB -1.057 39.417 40.800 -0.543 0.000 1.037 46 D HN 0.507 nan 8.370 nan 0.000 0.423 47 S N -0.431 115.256 115.700 -0.022 0.000 2.536 47 S HA 0.814 5.284 4.470 -0.000 0.000 0.287 47 S C -0.764 173.791 174.600 -0.075 0.000 1.101 47 S CA -0.152 58.011 58.200 -0.061 0.000 0.950 47 S CB 1.855 65.046 63.200 -0.015 0.000 1.056 47 S HN 0.143 nan 8.310 nan 0.000 0.481 48 T N 2.471 116.958 114.554 -0.112 0.000 3.032 48 T HA 0.721 5.071 4.350 -0.000 0.000 0.312 48 T C -0.412 174.214 174.700 -0.124 0.000 1.078 48 T CA -0.677 61.341 62.100 -0.137 0.000 1.028 48 T CB 1.532 70.293 68.868 -0.177 0.000 1.091 48 T HN 0.893 nan 8.240 nan 0.000 0.457 49 G N 2.101 110.823 108.800 -0.130 0.000 2.706 49 G HA2 0.764 4.724 3.960 -0.000 0.000 0.297 49 G HA3 0.764 4.724 3.960 -0.000 0.000 0.297 49 G C -1.536 173.286 174.900 -0.130 0.000 1.403 49 G CA -0.908 44.120 45.100 -0.120 0.000 0.954 49 G HN 0.633 nan 8.290 nan 0.000 0.500 50 R N -0.005 120.429 120.500 -0.111 0.000 2.774 50 R HA 0.798 5.137 4.340 -0.000 0.000 0.272 50 R C -1.390 174.855 176.300 -0.092 0.000 1.000 50 R CA -0.917 55.133 56.100 -0.083 0.000 0.906 50 R CB 2.532 32.818 30.300 -0.023 0.000 1.227 50 R HN 0.469 nan 8.270 nan 0.000 0.468 51 T N 1.931 116.424 114.554 -0.102 0.000 2.928 51 T HA 0.514 4.864 4.350 -0.000 0.000 0.296 51 T C -1.150 173.525 174.700 -0.042 0.000 1.000 51 T CA -0.626 61.412 62.100 -0.104 0.000 0.989 51 T CB 1.317 70.069 68.868 -0.193 0.000 1.005 51 T HN 0.141 nan 8.240 nan 0.000 0.442 52 L N 1.884 123.119 121.223 0.021 0.000 2.301 52 L HA 0.568 4.907 4.340 -0.000 0.000 0.264 52 L C -0.603 176.343 176.870 0.128 0.000 1.016 52 L CA -1.102 53.776 54.840 0.062 0.000 0.821 52 L CB 1.014 43.070 42.059 -0.004 0.000 1.346 52 L HN 0.681 nan 8.230 nan 0.000 0.429 53 Y N 0.309 120.584 120.300 -0.041 0.000 2.335 53 Y HA 0.369 4.919 4.550 -0.000 0.000 0.331 53 Y C 1.274 177.105 175.900 -0.115 0.000 1.094 53 Y CA -0.244 57.734 58.100 -0.203 0.000 1.253 53 Y CB 1.686 39.910 38.460 -0.395 0.000 1.203 53 Y HN 0.777 nan 8.280 nan 0.000 0.508 54 A N 5.686 128.171 122.820 -0.558 0.000 2.032 54 A HA -0.123 4.197 4.320 -0.000 0.000 0.221 54 A C 0.577 177.934 177.584 -0.378 0.000 1.165 54 A CA 1.241 53.033 52.037 -0.408 0.000 0.645 54 A CB -0.303 18.476 19.000 -0.368 0.000 0.807 54 A HN 0.697 nan 8.150 nan 0.000 0.453 55 K N 0.455 120.509 120.400 -0.575 0.000 2.244 55 K HA 0.391 4.711 4.320 -0.000 0.000 0.260 55 K C -2.865 173.805 176.600 0.117 0.000 0.951 55 K CA -2.272 53.911 56.287 -0.172 0.000 0.826 55 K CB 1.766 34.202 32.500 -0.106 0.000 1.108 55 K HN 0.106 nan 8.250 nan 0.000 0.433 56 P HA 0.029 nan 4.420 nan 0.000 0.274 56 P C -0.591 176.955 177.300 0.409 0.000 1.237 56 P CA -0.466 62.800 63.100 0.277 0.000 0.793 56 P CB 1.010 32.888 31.700 0.297 0.000 0.977 57 V N 0.753 120.847 119.914 0.299 0.000 2.628 57 V HA 0.364 4.484 4.120 -0.000 0.000 0.306 57 V C -0.454 175.577 176.094 -0.106 0.000 1.045 57 V CA -0.883 61.529 62.300 0.187 0.000 0.905 57 V CB 1.185 33.139 31.823 0.218 0.000 0.997 57 V HN 0.623 nan 8.190 nan 0.000 0.436 58 H N 3.867 122.549 119.070 -0.646 0.000 2.934 58 H HA 0.340 4.895 4.556 -0.000 0.000 0.273 58 H C 0.541 175.612 175.328 -0.429 0.000 1.121 58 H CA -0.446 54.909 56.048 -1.155 0.000 1.451 58 H CB 1.523 30.484 29.762 -1.335 0.000 1.469 58 H HN 0.779 nan 8.280 nan 0.000 0.476 59 I N 6.479 126.990 120.570 -0.098 0.000 2.585 59 I HA -0.002 4.168 4.170 -0.000 0.000 0.254 59 I C -0.094 176.135 176.117 0.188 0.000 1.129 59 I CA 0.456 61.809 61.300 0.087 0.000 1.455 59 I CB 0.238 38.336 38.000 0.164 0.000 1.111 59 I HN 0.570 nan 8.210 nan 0.000 0.433 60 W N -0.724 120.493 121.300 -0.138 0.000 3.025 60 W HA 0.481 5.141 4.660 -0.000 0.000 0.343 60 W C -1.871 174.558 176.519 -0.149 0.000 1.246 60 W CA -1.053 56.217 57.345 -0.125 0.000 1.178 60 W CB 0.496 29.957 29.460 0.002 0.000 1.463 60 W HN -0.228 nan 8.180 nan 0.000 0.578 61 D N 1.500 121.798 120.400 -0.170 0.000 2.863 61 D HA 0.304 4.944 4.640 -0.000 0.000 0.245 61 D C 0.764 176.953 176.300 -0.186 0.000 1.211 61 D CA -0.402 53.432 54.000 -0.278 0.000 0.888 61 D CB 2.120 42.815 40.800 -0.175 0.000 1.483 61 D HN 0.346 nan 8.370 nan 0.000 0.533 62 M N 1.077 120.474 119.600 -0.338 0.000 2.084 62 M HA -0.167 4.313 4.480 -0.000 0.000 0.259 62 M C 2.395 178.708 176.300 0.023 0.000 1.072 62 M CA 2.291 57.519 55.300 -0.120 0.000 1.107 62 M CB -0.800 31.723 32.600 -0.129 0.000 1.299 62 M HN 0.613 nan 8.290 nan 0.000 0.413 63 T N -2.253 112.305 114.554 0.007 0.000 2.565 63 T HA -0.282 4.068 4.350 -0.000 0.000 0.265 63 T C 1.827 176.555 174.700 0.046 0.000 1.082 63 T CA 2.619 64.738 62.100 0.032 0.000 1.173 63 T CB -1.281 67.605 68.868 0.031 0.000 0.864 63 T HN 0.437 nan 8.240 nan 0.000 0.425 64 T N 0.011 114.589 114.554 0.041 0.000 2.995 64 T HA 0.262 4.612 4.350 -0.000 0.000 0.269 64 T C 1.681 176.425 174.700 0.074 0.000 1.091 64 T CA 1.608 63.736 62.100 0.047 0.000 1.128 64 T CB -1.365 67.520 68.868 0.029 0.000 0.891 64 T HN 1.282 nan 8.240 nan 0.000 0.492 65 G N 1.421 110.289 108.800 0.114 0.000 2.155 65 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 65 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 65 G C 0.312 175.322 174.900 0.182 0.000 0.983 65 G CA 0.891 46.099 45.100 0.179 0.000 0.676 65 G HN 1.047 nan 8.290 nan 0.000 0.528 66 T N -2.716 111.926 114.554 0.146 0.000 2.928 66 T HA 0.728 5.078 4.350 -0.000 0.000 0.284 66 T C -0.046 174.764 174.700 0.184 0.000 1.008 66 T CA -0.254 61.920 62.100 0.122 0.000 1.057 66 T CB 2.808 71.710 68.868 0.056 0.000 1.018 66 T HN 1.421 nan 8.240 nan 0.000 0.493 67 V N 0.902 120.916 119.914 0.167 0.000 2.735 67 V HA 0.791 4.911 4.120 -0.000 0.000 0.310 67 V C 0.030 176.231 176.094 0.178 0.000 1.061 67 V CA -0.814 61.621 62.300 0.225 0.000 0.913 67 V CB 1.267 33.223 31.823 0.221 0.000 1.005 67 V HN 1.446 nan 8.190 nan 0.000 0.428 68 A N 4.460 127.401 122.820 0.202 0.000 2.332 68 A HA 0.754 5.073 4.320 -0.000 0.000 0.258 68 A C 0.309 178.083 177.584 0.316 0.000 1.087 68 A CA -0.118 52.035 52.037 0.193 0.000 0.802 68 A CB 0.575 19.670 19.000 0.157 0.000 1.042 68 A HN 1.012 nan 8.150 nan 0.000 0.489 69 S N -0.134 115.688 115.700 0.204 0.000 2.509 69 S HA 0.771 5.241 4.470 -0.000 0.000 0.297 69 S C -0.748 173.967 174.600 0.192 0.000 1.118 69 S CA -0.279 58.004 58.200 0.138 0.000 1.074 69 S CB 0.650 63.831 63.200 -0.031 0.000 1.038 69 S HN 0.724 nan 8.310 nan 0.000 0.498 70 F N 0.032 120.026 119.950 0.073 0.000 2.664 70 F HA 0.855 5.382 4.527 -0.000 0.000 0.317 70 F C -0.698 175.024 175.800 -0.130 0.000 1.108 70 F CA -1.043 56.891 58.000 -0.109 0.000 0.957 70 F CB 1.327 40.294 39.000 -0.056 0.000 1.365 70 F HN 0.517 nan 8.300 nan 0.000 0.475 71 E N 0.293 120.416 120.200 -0.128 0.000 2.352 71 E HA 0.511 4.861 4.350 -0.000 0.000 0.280 71 E C -1.984 174.543 176.600 -0.121 0.000 0.930 71 E CA -0.623 55.687 56.400 -0.149 0.000 0.765 71 E CB 2.551 32.129 29.700 -0.204 0.000 1.219 71 E HN 0.939 nan 8.360 nan 0.000 0.434 72 T N 2.632 117.200 114.554 0.024 0.000 2.916 72 T HA 0.639 4.989 4.350 -0.000 0.000 0.305 72 T C -1.523 173.257 174.700 0.134 0.000 1.119 72 T CA -0.558 61.641 62.100 0.164 0.000 1.008 72 T CB 1.035 70.104 68.868 0.335 0.000 1.129 72 T HN 0.468 nan 8.240 nan 0.000 0.480 73 R N 2.312 122.971 120.500 0.264 0.000 2.651 73 R HA 0.747 5.086 4.340 -0.000 0.000 0.278 73 R C -1.482 175.101 176.300 0.472 0.000 1.010 73 R CA -0.793 55.408 56.100 0.168 0.000 0.896 73 R CB 1.829 32.161 30.300 0.053 0.000 1.211 73 R HN 0.648 nan 8.270 nan 0.000 0.456 74 F N -1.993 118.102 119.950 0.241 0.000 2.693 74 F HA 0.648 5.174 4.527 -0.000 0.000 0.309 74 F C -1.263 174.664 175.800 0.211 0.000 1.129 74 F CA -0.946 57.234 58.000 0.302 0.000 0.948 74 F CB 1.717 40.893 39.000 0.293 0.000 1.315 74 F HN 0.222 nan 8.300 nan 0.000 0.447 75 S N 1.577 117.561 115.700 0.473 0.000 2.513 75 S HA 0.870 5.339 4.470 -0.000 0.000 0.299 75 S C -1.295 173.628 174.600 0.537 0.000 1.087 75 S CA -0.611 57.776 58.200 0.312 0.000 1.012 75 S CB 1.607 64.959 63.200 0.254 0.000 1.044 75 S HN 0.819 nan 8.310 nan 0.000 0.485 76 F N -0.416 119.714 119.950 0.300 0.000 2.711 76 F HA 0.877 5.403 4.527 -0.000 0.000 0.313 76 F C -0.840 175.146 175.800 0.310 0.000 1.141 76 F CA -1.011 57.156 58.000 0.277 0.000 0.941 76 F CB 1.061 40.160 39.000 0.164 0.000 1.349 76 F HN 0.510 nan 8.300 nan 0.000 0.464 77 S N 1.197 117.208 115.700 0.519 0.000 2.548 77 S HA 0.816 5.285 4.470 -0.000 0.000 0.276 77 S C -1.505 173.347 174.600 0.420 0.000 1.129 77 S CA -0.654 57.778 58.200 0.387 0.000 0.931 77 S CB 1.501 64.938 63.200 0.396 0.000 1.068 77 S HN 0.820 nan 8.310 nan 0.000 0.480 78 I N 1.920 122.716 120.570 0.377 0.000 2.436 78 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 78 I C -0.232 175.970 176.117 0.141 0.000 1.010 78 I CA -0.333 61.104 61.300 0.229 0.000 1.098 78 I CB 1.886 40.071 38.000 0.308 0.000 1.266 78 I HN 0.772 nan 8.210 nan 0.000 0.434 79 E N 6.259 126.490 120.200 0.051 0.000 2.176 79 E HA 0.349 4.699 4.350 -0.000 0.000 0.267 79 E C -1.171 175.428 176.600 -0.001 0.000 0.893 79 E CA -0.621 55.797 56.400 0.030 0.000 0.761 79 E CB 1.359 31.069 29.700 0.017 0.000 1.133 79 E HN 0.519 nan 8.360 nan 0.000 0.409 80 Q N 5.435 125.240 119.800 0.008 0.000 2.560 80 Q HA 0.208 4.548 4.340 -0.000 0.000 0.238 80 Q C -1.757 174.220 176.000 -0.038 0.000 1.079 80 Q CA -1.660 54.153 55.803 0.017 0.000 0.866 80 Q CB 1.463 30.233 28.738 0.053 0.000 1.153 80 Q HN 0.482 nan 8.270 nan 0.000 0.530 81 P HA -0.154 nan 4.420 nan 0.000 0.222 81 P C -0.369 176.750 177.300 -0.301 0.000 1.153 81 P CA 0.915 63.841 63.100 -0.290 0.000 0.798 81 P CB 0.311 31.729 31.700 -0.470 0.000 0.796 82 Y N -0.347 119.963 120.300 0.016 0.000 2.301 82 Y HA 0.183 4.732 4.550 -0.000 0.000 0.325 82 Y C 2.256 178.158 175.900 0.004 0.000 1.203 82 Y CA -0.284 57.820 58.100 0.008 0.000 1.255 82 Y CB 0.353 38.815 38.460 0.004 0.000 1.232 82 Y HN -0.286 nan 8.280 nan 0.000 0.501 83 T N 1.297 115.948 114.554 0.162 0.000 2.781 83 T HA -0.009 4.340 4.350 -0.000 0.000 0.252 83 T C 0.241 174.985 174.700 0.074 0.000 1.039 83 T CA 0.868 63.019 62.100 0.084 0.000 1.147 83 T CB -0.084 68.818 68.868 0.055 0.000 0.865 83 T HN 0.617 nan 8.240 nan 0.000 0.423 84 R N 1.552 122.090 120.500 0.065 0.000 2.744 84 R HA 0.621 4.961 4.340 -0.000 0.000 0.279 84 R C -3.047 173.237 176.300 -0.028 0.000 0.977 84 R CA -1.899 54.212 56.100 0.017 0.000 0.906 84 R CB 0.881 31.177 30.300 -0.006 0.000 1.197 84 R HN 0.017 nan 8.270 nan 0.000 0.463 85 P HA 0.180 nan 4.420 nan 0.000 0.312 85 P C -0.426 176.887 177.300 0.022 0.000 1.308 85 P CA -0.720 62.357 63.100 -0.039 0.000 0.743 85 P CB 0.640 32.287 31.700 -0.089 0.000 1.364 86 L N 1.104 122.364 121.223 0.063 0.000 2.453 86 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 86 L C -1.517 175.449 176.870 0.159 0.000 1.182 86 L CA -1.674 53.240 54.840 0.123 0.000 0.858 86 L CB -0.273 41.888 42.059 0.170 0.000 1.120 86 L HN 0.323 nan 8.230 nan 0.000 0.474 87 P HA 0.309 nan 4.420 nan 0.000 0.272 87 P C -1.021 176.414 177.300 0.225 0.000 1.240 87 P CA -0.276 62.930 63.100 0.177 0.000 0.791 87 P CB 1.389 33.184 31.700 0.159 0.000 0.978 88 A N 0.444 123.376 122.820 0.187 0.000 2.586 88 A HA 0.403 4.722 4.320 -0.000 0.000 0.291 88 A C -0.235 177.491 177.584 0.237 0.000 1.062 88 A CA -0.447 51.696 52.037 0.177 0.000 0.666 88 A CB 0.680 19.635 19.000 -0.074 0.000 1.281 88 A HN 0.483 nan 8.150 nan 0.000 0.421 89 D N -0.518 120.024 120.400 0.237 0.000 2.473 89 D HA 0.417 5.057 4.640 -0.000 0.000 0.230 89 D C 0.767 177.178 176.300 0.186 0.000 1.097 89 D CA 1.534 55.639 54.000 0.175 0.000 0.861 89 D CB 1.481 42.345 40.800 0.107 0.000 1.114 89 D HN 1.443 nan 8.370 nan 0.000 0.500 90 G N 0.885 109.803 108.800 0.196 0.000 2.334 90 G HA2 0.223 4.183 3.960 -0.000 0.000 0.315 90 G HA3 0.223 4.183 3.960 -0.000 0.000 0.315 90 G C -1.821 173.019 174.900 -0.099 0.000 1.284 90 G CA -0.450 44.752 45.100 0.170 0.000 0.985 90 G HN 0.185 nan 8.290 nan 0.000 0.504 91 L N -2.391 118.843 121.223 0.018 0.000 2.409 91 L HA 1.003 5.343 4.340 -0.000 0.000 0.255 91 L C -0.228 176.699 176.870 0.096 0.000 1.027 91 L CA -1.282 53.514 54.840 -0.074 0.000 0.834 91 L CB 1.953 43.916 42.059 -0.160 0.000 1.426 91 L HN 1.440 nan 8.230 nan 0.000 0.411 92 V N -0.459 119.489 119.914 0.056 0.000 3.049 92 V HA 0.587 4.707 4.120 -0.000 0.000 0.309 92 V C -1.011 175.195 176.094 0.187 0.000 1.148 92 V CA -0.536 61.871 62.300 0.178 0.000 0.990 92 V CB 1.649 33.532 31.823 0.100 0.000 1.039 92 V HN 0.923 nan 8.190 nan 0.000 0.430 93 F N 4.825 124.880 119.950 0.174 0.000 2.443 93 F HA 0.901 5.428 4.527 -0.000 0.000 0.335 93 F C -0.857 175.074 175.800 0.217 0.000 1.104 93 F CA -0.866 57.182 58.000 0.080 0.000 1.013 93 F CB 1.381 40.514 39.000 0.221 0.000 1.136 93 F HN 0.643 nan 8.300 nan 0.000 0.470 94 F N 4.176 123.531 119.950 -0.991 0.000 2.645 94 F HA 0.761 5.287 4.527 -0.000 0.000 0.310 94 F C -1.998 173.384 175.800 -0.696 0.000 1.102 94 F CA -1.511 56.085 58.000 -0.674 0.000 0.952 94 F CB 1.706 40.471 39.000 -0.393 0.000 1.326 94 F HN 0.344 nan 8.300 nan 0.000 0.456 95 M N 2.433 121.841 119.600 -0.320 0.000 2.259 95 M HA 0.730 5.210 4.480 -0.000 0.000 0.304 95 M C -0.311 175.984 176.300 -0.009 0.000 1.019 95 M CA -0.441 54.694 55.300 -0.275 0.000 0.922 95 M CB 2.039 34.499 32.600 -0.234 0.000 1.600 95 M HN 1.077 nan 8.290 nan 0.000 0.433 96 G N 2.433 111.254 108.800 0.036 0.000 2.782 96 G HA2 0.711 4.671 3.960 -0.000 0.000 0.304 96 G HA3 0.711 4.671 3.960 -0.000 0.000 0.304 96 G C -3.414 171.540 174.900 0.090 0.000 1.315 96 G CA -1.217 43.941 45.100 0.097 0.000 0.791 96 G HN 0.283 nan 8.290 nan 0.000 0.519 97 P HA 0.169 nan 4.420 nan 0.000 0.266 97 P C 0.617 177.962 177.300 0.074 0.000 1.193 97 P CA 0.203 63.356 63.100 0.088 0.000 0.770 97 P CB 0.420 32.163 31.700 0.071 0.000 0.836 98 T N -0.410 114.188 114.554 0.073 0.000 2.860 98 T HA 0.200 4.550 4.350 -0.000 0.000 0.299 98 T C 0.246 174.959 174.700 0.022 0.000 1.045 98 T CA -0.664 61.467 62.100 0.051 0.000 1.071 98 T CB -0.008 68.892 68.868 0.053 0.000 0.985 98 T HN 0.457 nan 8.240 nan 0.000 0.537 99 K N -0.401 120.003 120.400 0.007 0.000 3.129 99 K HA -0.155 4.164 4.320 -0.000 0.000 0.273 99 K C 0.186 176.783 176.600 -0.004 0.000 1.123 99 K CA 0.658 56.939 56.287 -0.010 0.000 0.800 99 K CB -2.436 30.051 32.500 -0.022 0.000 1.238 99 K HN 0.968 nan 8.250 nan 0.000 0.492 100 S N 0.286 115.994 115.700 0.013 0.000 2.584 100 S HA 0.549 5.019 4.470 -0.000 0.000 0.273 100 S C 0.067 174.662 174.600 -0.008 0.000 1.311 100 S CA -0.696 57.509 58.200 0.009 0.000 1.034 100 S CB 1.976 65.200 63.200 0.040 0.000 0.939 100 S HN 0.155 nan 8.310 nan 0.000 0.513 101 K N 1.268 121.647 120.400 -0.035 0.000 2.238 101 K HA 0.657 4.977 4.320 -0.000 0.000 0.239 101 K C -2.885 173.664 176.600 -0.086 0.000 0.987 101 K CA -2.226 54.030 56.287 -0.052 0.000 0.857 101 K CB 0.469 32.938 32.500 -0.052 0.000 1.154 101 K HN 0.374 nan 8.250 nan 0.000 0.439 102 P HA 0.057 nan 4.420 nan 0.000 0.265 102 P C -1.029 176.187 177.300 -0.140 0.000 1.193 102 P CA 0.128 63.143 63.100 -0.141 0.000 0.765 102 P CB 0.913 32.536 31.700 -0.127 0.000 0.823 103 A N 3.174 125.890 122.820 -0.175 0.000 3.369 103 A HA 0.313 4.632 4.320 -0.000 0.000 0.186 103 A C 0.086 177.597 177.584 -0.121 0.000 1.849 103 A CA -0.137 51.818 52.037 -0.138 0.000 0.881 103 A CB -0.094 18.813 19.000 -0.156 0.000 1.850 103 A HN 0.454 nan 8.150 nan 0.000 0.656 104 Q N -0.149 119.599 119.800 -0.087 0.000 2.392 104 Q HA 0.349 4.688 4.340 -0.000 0.000 0.262 104 Q C 0.565 176.549 176.000 -0.027 0.000 1.003 104 Q CA 0.662 56.443 55.803 -0.036 0.000 0.888 104 Q CB 0.791 29.540 28.738 0.019 0.000 1.260 104 Q HN 0.792 nan 8.270 nan 0.000 0.435 105 G N 0.408 109.101 108.800 -0.178 0.000 2.714 105 G HA2 0.322 4.281 3.960 -0.000 0.000 0.197 105 G HA3 0.322 4.281 3.960 -0.000 0.000 0.197 105 G C -0.652 174.138 174.900 -0.182 0.000 1.449 105 G CA -0.220 44.698 45.100 -0.303 0.000 1.065 105 G HN 0.616 nan 8.290 nan 0.000 0.575 106 Y N -1.262 119.053 120.300 0.024 0.000 2.885 106 Y HA -0.316 4.234 4.550 -0.000 0.000 0.466 106 Y C 2.438 178.314 175.900 -0.041 0.000 1.189 106 Y CA 0.794 58.878 58.100 -0.026 0.000 2.539 106 Y CB -1.661 36.777 38.460 -0.036 0.000 1.224 106 Y HN 0.789 nan 8.280 nan 0.000 0.631 107 G N -1.274 107.585 108.800 0.100 0.000 2.501 107 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 107 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 107 G C 0.911 175.852 174.900 0.068 0.000 1.114 107 G CA 1.346 46.516 45.100 0.117 0.000 0.757 107 G HN 0.564 nan 8.290 nan 0.000 0.559 108 Y N -0.495 119.962 120.300 0.262 0.000 2.546 108 Y HA 0.325 4.875 4.550 -0.000 0.000 0.287 108 Y C 1.786 177.719 175.900 0.054 0.000 1.158 108 Y CA -0.633 57.544 58.100 0.128 0.000 1.307 108 Y CB -0.014 38.483 38.460 0.062 0.000 1.036 108 Y HN 0.031 nan 8.280 nan 0.000 0.532 109 L N -0.581 120.703 121.223 0.101 0.000 4.367 109 L HA -0.361 3.978 4.340 -0.000 0.000 0.424 109 L C 1.438 178.223 176.870 -0.142 0.000 1.152 109 L CA 0.810 55.635 54.840 -0.025 0.000 0.974 109 L CB -2.033 40.024 42.059 -0.003 0.000 2.012 109 L HN 0.491 nan 8.230 nan 0.000 0.922 110 G N 0.152 108.872 108.800 -0.134 0.000 2.179 110 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 110 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 110 G C 0.535 175.203 174.900 -0.387 0.000 0.977 110 G CA 0.615 45.575 45.100 -0.233 0.000 0.641 110 G HN 0.847 nan 8.290 nan 0.000 0.533 111 I N -4.319 115.966 120.570 -0.475 0.000 4.403 111 I HA 0.656 4.826 4.170 -0.000 0.000 0.331 111 I C 0.183 175.752 176.117 -0.914 0.000 1.327 111 I CA -0.522 60.285 61.300 -0.822 0.000 1.175 111 I CB 0.303 37.580 38.000 -1.205 0.000 1.165 111 I HN -0.061 nan 8.210 nan 0.000 0.413 112 F N 1.136 120.907 119.950 -0.299 0.000 2.611 112 F HA 0.523 5.050 4.527 -0.000 0.000 0.324 112 F C 0.930 176.564 175.800 -0.277 0.000 1.061 112 F CA -0.917 56.840 58.000 -0.405 0.000 0.954 112 F CB 1.011 39.697 39.000 -0.524 0.000 1.301 112 F HN -0.243 nan 8.300 nan 0.000 0.482 113 N N 0.500 119.219 118.700 0.032 0.000 2.282 113 N HA 0.087 4.827 4.740 -0.000 0.000 0.185 113 N C -0.686 174.490 175.510 -0.556 0.000 1.099 113 N CA 0.297 53.240 53.050 -0.177 0.000 0.878 113 N CB -0.075 38.407 38.487 -0.009 0.000 0.993 113 N HN 0.767 nan 8.380 nan 0.000 0.481 114 N N -1.933 116.378 118.700 -0.648 0.000 3.441 114 N HA 0.048 4.787 4.740 -0.000 0.000 0.313 114 N C -0.438 174.811 175.510 -0.434 0.000 1.526 114 N CA -0.507 52.099 53.050 -0.740 0.000 0.871 114 N CB 0.146 38.485 38.487 -0.247 0.000 1.779 114 N HN -0.188 nan 8.380 nan 0.000 0.529 115 S N -2.041 113.535 115.700 -0.208 0.000 2.614 115 S HA 0.272 4.742 4.470 -0.000 0.000 0.230 115 S C -0.059 174.407 174.600 -0.222 0.000 0.952 115 S CA -0.469 57.526 58.200 -0.341 0.000 0.949 115 S CB -0.588 62.413 63.200 -0.332 0.000 0.786 115 S HN 0.430 nan 8.310 nan 0.000 0.478 116 K N 1.502 121.834 120.400 -0.113 0.000 2.219 116 K HA 0.220 4.540 4.320 -0.000 0.000 0.258 116 K C -0.093 176.485 176.600 -0.036 0.000 1.008 116 K CA -0.093 56.169 56.287 -0.041 0.000 0.928 116 K CB 0.362 32.864 32.500 0.003 0.000 0.983 116 K HN 0.378 nan 8.250 nan 0.000 0.484 117 Q N 1.853 121.642 119.800 -0.019 0.000 2.430 117 Q HA 0.131 4.471 4.340 -0.000 0.000 0.245 117 Q C -1.186 174.841 176.000 0.044 0.000 1.021 117 Q CA -0.293 55.507 55.803 -0.005 0.000 0.867 117 Q CB 0.972 29.699 28.738 -0.019 0.000 1.210 117 Q HN 0.330 nan 8.270 nan 0.000 0.487 118 D N 1.911 122.389 120.400 0.130 0.000 2.542 118 D HA 0.153 4.792 4.640 -0.000 0.000 0.252 118 D C 0.045 176.411 176.300 0.109 0.000 1.222 118 D CA -0.535 53.498 54.000 0.054 0.000 0.895 118 D CB 1.133 41.856 40.800 -0.128 0.000 1.207 118 D HN 0.237 nan 8.370 nan 0.000 0.558 119 N N 0.632 119.368 118.700 0.060 0.000 2.519 119 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 119 N C 1.581 177.132 175.510 0.068 0.000 1.062 119 N CA 0.930 54.027 53.050 0.078 0.000 0.910 119 N CB 0.093 38.609 38.487 0.048 0.000 0.958 119 N HN 0.403 nan 8.380 nan 0.000 0.445 120 S N -1.268 114.428 115.700 -0.007 0.000 2.561 120 S HA -0.017 4.453 4.470 -0.000 0.000 0.225 120 S C 1.453 176.045 174.600 -0.012 0.000 0.977 120 S CA 0.128 58.307 58.200 -0.036 0.000 0.926 120 S CB -0.388 62.745 63.200 -0.111 0.000 0.769 120 S HN 0.247 nan 8.310 nan 0.000 0.533 121 Y N 1.848 122.183 120.300 0.059 0.000 2.314 121 Y HA 0.091 4.641 4.550 -0.000 0.000 0.293 121 Y C 1.422 177.356 175.900 0.057 0.000 1.129 121 Y CA 0.740 58.883 58.100 0.072 0.000 1.201 121 Y CB -0.725 37.848 38.460 0.188 0.000 0.999 121 Y HN 0.340 nan 8.280 nan 0.000 0.541 122 Q N 0.419 120.359 119.800 0.234 0.000 2.434 122 Q HA -0.205 4.134 4.340 -0.000 0.000 0.299 122 Q C -0.565 175.523 176.000 0.146 0.000 1.286 122 Q CA 0.834 56.735 55.803 0.164 0.000 0.872 122 Q CB -2.172 26.650 28.738 0.140 0.000 1.193 122 Q HN 0.240 nan 8.270 nan 0.000 0.466 123 T N 0.632 115.283 114.554 0.163 0.000 2.856 123 T HA 0.683 5.032 4.350 -0.000 0.000 0.283 123 T C -0.804 173.967 174.700 0.118 0.000 1.008 123 T CA -0.699 61.452 62.100 0.085 0.000 0.997 123 T CB 1.641 70.446 68.868 -0.104 0.000 0.992 123 T HN 0.258 nan 8.240 nan 0.000 0.454 124 L N 2.259 123.537 121.223 0.092 0.000 2.386 124 L HA 0.911 5.250 4.340 -0.000 0.000 0.271 124 L C -0.306 176.647 176.870 0.138 0.000 0.993 124 L CA 0.055 54.969 54.840 0.123 0.000 0.819 124 L CB 1.579 43.700 42.059 0.103 0.000 1.294 124 L HN 0.805 nan 8.230 nan 0.000 0.414 125 G N 3.076 111.990 108.800 0.191 0.000 2.718 125 G HA2 0.598 4.557 3.960 -0.000 0.000 0.295 125 G HA3 0.598 4.557 3.960 -0.000 0.000 0.295 125 G C -2.111 172.940 174.900 0.251 0.000 1.421 125 G CA -0.556 44.675 45.100 0.219 0.000 0.902 125 G HN 0.471 nan 8.290 nan 0.000 0.501 126 V N 1.767 121.873 119.914 0.320 0.000 2.349 126 V HA 0.371 4.491 4.120 -0.000 0.000 0.284 126 V C 0.157 176.289 176.094 0.064 0.000 1.014 126 V CA -0.711 61.709 62.300 0.200 0.000 0.826 126 V CB 0.830 32.834 31.823 0.302 0.000 1.009 126 V HN 0.934 nan 8.190 nan 0.000 0.431 127 E N 4.214 124.366 120.200 -0.080 0.000 2.283 127 E HA 0.595 4.945 4.350 -0.000 0.000 0.267 127 E C -1.507 174.797 176.600 -0.494 0.000 1.045 127 E CA -0.652 55.685 56.400 -0.105 0.000 0.884 127 E CB 1.547 31.272 29.700 0.042 0.000 1.106 127 E HN 0.410 nan 8.360 nan 0.000 0.408 128 F N 1.397 121.415 119.950 0.112 0.000 2.564 128 F HA 0.203 4.730 4.527 -0.000 0.000 0.368 128 F C -0.355 175.505 175.800 0.099 0.000 1.127 128 F CA -0.963 57.139 58.000 0.172 0.000 1.170 128 F CB 1.168 40.243 39.000 0.124 0.000 1.397 128 F HN 0.419 nan 8.300 nan 0.000 0.493 129 D N 1.499 121.892 120.400 -0.012 0.000 2.295 129 D HA 0.123 4.763 4.640 -0.000 0.000 0.248 129 D C 1.091 177.313 176.300 -0.130 0.000 1.154 129 D CA 0.168 54.086 54.000 -0.136 0.000 0.857 129 D CB 1.521 42.064 40.800 -0.429 0.000 1.117 129 D HN 0.549 nan 8.370 nan 0.000 0.468 130 T N 0.913 115.502 114.554 0.058 0.000 3.040 130 T HA 0.176 4.526 4.350 -0.000 0.000 0.250 130 T C 0.409 175.183 174.700 0.124 0.000 1.058 130 T CA -0.382 61.765 62.100 0.078 0.000 0.988 130 T CB -0.080 68.888 68.868 0.166 0.000 0.993 130 T HN 0.238 nan 8.240 nan 0.000 0.519 131 F N 1.745 121.682 119.950 -0.021 0.000 2.529 131 F HA 0.634 5.161 4.527 -0.000 0.000 0.320 131 F C -0.300 175.463 175.800 -0.061 0.000 1.118 131 F CA -1.241 56.739 58.000 -0.035 0.000 0.915 131 F CB 2.283 41.266 39.000 -0.030 0.000 1.161 131 F HN -0.068 nan 8.300 nan 0.000 0.445 132 S N 5.131 120.360 115.700 -0.785 0.000 2.416 132 S HA 0.322 4.792 4.470 -0.000 0.000 0.302 132 S C -0.340 173.875 174.600 -0.642 0.000 1.120 132 S CA -0.417 57.454 58.200 -0.548 0.000 1.067 132 S CB -0.773 62.161 63.200 -0.442 0.000 1.057 132 S HN 0.749 nan 8.310 nan 0.000 0.518 133 N N 5.108 123.509 118.700 -0.498 0.000 2.413 133 N HA 0.354 5.094 4.740 -0.000 0.000 0.266 133 N C -1.533 173.549 175.510 -0.713 0.000 1.238 133 N CA -1.631 50.985 53.050 -0.724 0.000 0.972 133 N CB 0.321 37.779 38.487 -1.715 0.000 1.210 133 N HN 0.309 nan 8.380 nan 0.000 0.547 134 P HA -0.115 nan 4.420 nan 0.000 0.223 134 P C 0.159 177.385 177.300 -0.124 0.000 1.144 134 P CA 1.262 64.214 63.100 -0.247 0.000 0.783 134 P CB -0.066 31.584 31.700 -0.084 0.000 0.771 135 W N -0.887 120.423 121.300 0.017 0.000 3.278 135 W HA 0.412 5.072 4.660 -0.000 0.000 0.308 135 W C -0.295 176.220 176.519 -0.007 0.000 1.253 135 W CA -0.736 56.613 57.345 0.006 0.000 1.759 135 W CB -0.793 28.676 29.460 0.016 0.000 1.093 135 W HN -0.290 nan 8.180 nan 0.000 0.648 136 D N 2.523 122.820 120.400 -0.172 0.000 2.277 136 D HA 0.257 4.897 4.640 -0.000 0.000 0.250 136 D C -1.900 174.325 176.300 -0.125 0.000 1.032 136 D CA -1.548 52.409 54.000 -0.072 0.000 0.947 136 D CB 1.257 42.001 40.800 -0.092 0.000 1.159 136 D HN -0.181 nan 8.370 nan 0.000 0.460 137 P HA 0.189 nan 4.420 nan 0.000 0.274 137 P C -2.200 175.003 177.300 -0.162 0.000 1.246 137 P CA -1.095 61.895 63.100 -0.182 0.000 0.795 137 P CB 0.336 31.881 31.700 -0.258 0.000 1.006 138 P HA -0.061 nan 4.420 nan 0.000 0.221 138 P C 0.064 177.305 177.300 -0.097 0.000 1.150 138 P CA 1.349 64.380 63.100 -0.115 0.000 0.800 138 P CB 0.056 31.703 31.700 -0.089 0.000 0.787 139 Q N 0.188 119.944 119.800 -0.073 0.000 2.286 139 Q HA 0.388 4.728 4.340 -0.000 0.000 0.257 139 Q C -0.236 175.800 176.000 0.060 0.000 0.941 139 Q CA -0.184 55.601 55.803 -0.030 0.000 0.912 139 Q CB 0.752 29.480 28.738 -0.018 0.000 1.192 139 Q HN -0.018 nan 8.270 nan 0.000 0.410 140 V N -0.301 119.613 119.914 0.000 0.000 2.971 140 V HA 0.778 4.898 4.120 -0.000 0.000 0.309 140 V C -2.527 173.472 176.094 -0.158 0.000 1.130 140 V CA -2.234 60.053 62.300 -0.021 0.000 0.964 140 V CB 1.691 33.483 31.823 -0.051 0.000 1.029 140 V HN 0.703 nan 8.190 nan 0.000 0.427 141 P HA 0.466 nan 4.420 nan 0.000 0.276 141 P C -1.204 175.901 177.300 -0.324 0.000 1.261 141 P CA 0.155 63.012 63.100 -0.405 0.000 0.800 141 P CB 0.636 31.939 31.700 -0.663 0.000 1.066 142 H N -1.355 117.715 119.070 -0.000 0.000 3.012 142 H HA 0.513 5.068 4.556 -0.000 0.000 0.367 142 H C -0.928 174.586 175.328 0.310 0.000 1.211 142 H CA -1.006 55.156 56.048 0.190 0.000 1.139 142 H CB 0.751 30.558 29.762 0.076 0.000 1.838 142 H HN 0.186 nan 8.280 nan 0.000 0.550 143 I N 1.269 122.070 120.570 0.384 0.000 2.499 143 I HA 0.516 4.686 4.170 -0.000 0.000 0.296 143 I C 0.634 176.829 176.117 0.130 0.000 0.992 143 I CA -0.284 61.035 61.300 0.032 0.000 1.297 143 I CB 1.722 39.685 38.000 -0.062 0.000 1.410 143 I HN 0.782 nan 8.210 nan 0.000 0.507 144 G N 5.646 114.458 108.800 0.020 0.000 2.719 144 G HA2 0.650 4.610 3.960 -0.000 0.000 0.298 144 G HA3 0.650 4.610 3.960 -0.000 0.000 0.298 144 G C -1.203 173.734 174.900 0.062 0.000 1.411 144 G CA -0.513 44.655 45.100 0.114 0.000 0.991 144 G HN 0.448 nan 8.290 nan 0.000 0.509 145 I N 2.013 122.635 120.570 0.086 0.000 2.312 145 I HA 0.231 4.400 4.170 -0.000 0.000 0.290 145 I C -0.896 175.285 176.117 0.106 0.000 1.008 145 I CA -0.695 60.668 61.300 0.104 0.000 1.226 145 I CB 1.567 39.632 38.000 0.108 0.000 1.371 145 I HN 0.229 nan 8.210 nan 0.000 0.468 146 D N 6.842 127.321 120.400 0.131 0.000 2.280 146 D HA 0.326 4.966 4.640 -0.000 0.000 0.236 146 D C -0.486 175.901 176.300 0.146 0.000 1.082 146 D CA -0.125 53.952 54.000 0.127 0.000 0.834 146 D CB 2.376 43.295 40.800 0.200 0.000 1.100 146 D HN 0.045 nan 8.370 nan 0.000 0.486 147 V N 4.063 124.031 119.914 0.091 0.000 2.305 147 V HA 0.197 4.317 4.120 -0.000 0.000 0.275 147 V C 0.260 176.405 176.094 0.085 0.000 1.020 147 V CA -0.843 61.517 62.300 0.099 0.000 0.811 147 V CB 0.559 32.426 31.823 0.072 0.000 1.031 147 V HN 0.548 nan 8.190 nan 0.000 0.439 148 N N 1.909 120.711 118.700 0.170 0.000 2.741 148 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 148 N C -0.045 175.466 175.510 0.002 0.000 1.115 148 N CA 1.560 54.739 53.050 0.216 0.000 0.724 148 N CB -0.650 37.949 38.487 0.187 0.000 1.090 148 N HN 0.834 nan 8.380 nan 0.000 0.558 149 S N -1.150 114.310 115.700 -0.399 0.000 2.614 149 S HA 0.384 4.853 4.470 -0.000 0.000 0.280 149 S C 0.212 174.110 174.600 -1.169 0.000 1.111 149 S CA -0.647 57.029 58.200 -0.874 0.000 0.847 149 S CB 0.687 63.663 63.200 -0.373 0.000 1.079 149 S HN 0.026 nan 8.310 nan 0.000 0.452 150 I N 2.807 122.583 120.570 -1.324 0.000 3.111 150 I HA 0.268 4.438 4.170 -0.000 0.000 0.272 150 I C 0.790 176.645 176.117 -0.438 0.000 1.268 150 I CA 0.682 61.487 61.300 -0.826 0.000 1.467 150 I CB -0.176 37.353 38.000 -0.785 0.000 1.087 150 I HN 0.527 nan 8.210 nan 0.000 0.467 151 R N 1.099 121.359 120.500 -0.400 0.000 2.308 151 R HA 0.296 4.636 4.340 -0.000 0.000 0.325 151 R C 0.397 176.668 176.300 -0.049 0.000 1.161 151 R CA -0.185 55.844 56.100 -0.118 0.000 1.022 151 R CB -0.063 30.184 30.300 -0.089 0.000 1.091 151 R HN 0.158 nan 8.270 nan 0.000 0.497 152 S N 2.806 118.528 115.700 0.037 0.000 2.558 152 S HA -0.027 4.442 4.470 -0.000 0.000 0.287 152 S C 1.778 176.398 174.600 0.034 0.000 1.321 152 S CA -0.316 57.913 58.200 0.049 0.000 1.048 152 S CB 0.426 63.684 63.200 0.097 0.000 0.844 152 S HN 0.698 nan 8.310 nan 0.000 0.512 153 I N -2.051 118.542 120.570 0.038 0.000 3.427 153 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 153 I C 0.428 176.569 176.117 0.040 0.000 1.249 153 I CA 0.355 61.676 61.300 0.035 0.000 1.421 153 I CB 0.079 38.103 38.000 0.040 0.000 1.086 153 I HN 0.287 nan 8.210 nan 0.000 0.448 154 K N 0.494 120.925 120.400 0.050 0.000 2.523 154 K HA 0.565 4.884 4.320 -0.000 0.000 0.257 154 K C -1.231 175.404 176.600 0.057 0.000 0.932 154 K CA -0.331 55.986 56.287 0.051 0.000 0.812 154 K CB 2.394 34.932 32.500 0.062 0.000 1.326 154 K HN 0.007 nan 8.250 nan 0.000 0.433 155 T N 2.429 117.009 114.554 0.043 0.000 2.912 155 T HA 0.502 4.851 4.350 -0.000 0.000 0.299 155 T C -1.895 172.847 174.700 0.070 0.000 1.052 155 T CA -0.461 61.666 62.100 0.045 0.000 0.996 155 T CB 1.456 70.282 68.868 -0.070 0.000 1.070 155 T HN 0.479 nan 8.240 nan 0.000 0.465 156 Q N 3.460 123.338 119.800 0.130 0.000 2.295 156 Q HA 0.472 4.812 4.340 -0.000 0.000 0.259 156 Q C -2.945 173.190 176.000 0.224 0.000 0.966 156 Q CA -1.843 54.053 55.803 0.156 0.000 0.763 156 Q CB 1.796 30.631 28.738 0.162 0.000 1.283 156 Q HN 0.230 nan 8.270 nan 0.000 0.445 157 P HA 0.322 nan 4.420 nan 0.000 0.271 157 P C -1.166 176.222 177.300 0.148 0.000 1.218 157 P CA -0.008 63.188 63.100 0.159 0.000 0.780 157 P CB 0.258 32.011 31.700 0.089 0.000 0.901 158 F N -0.987 118.863 119.950 -0.166 0.000 2.645 158 F HA 0.553 5.080 4.527 -0.000 0.000 0.310 158 F C -1.115 174.557 175.800 -0.213 0.000 1.102 158 F CA -1.410 56.233 58.000 -0.594 0.000 0.952 158 F CB 1.544 39.877 39.000 -1.112 0.000 1.326 158 F HN 0.160 nan 8.300 nan 0.000 0.456 159 Q N 2.714 122.532 119.800 0.031 0.000 2.278 159 Q HA 0.490 4.830 4.340 -0.000 0.000 0.257 159 Q C -1.342 174.771 176.000 0.189 0.000 0.928 159 Q CA -1.071 54.776 55.803 0.074 0.000 0.932 159 Q CB 1.596 30.454 28.738 0.199 0.000 1.221 159 Q HN 0.864 nan 8.270 nan 0.000 0.434 160 L N 3.937 125.159 121.223 -0.002 0.000 2.367 160 L HA 0.162 4.502 4.340 -0.000 0.000 0.275 160 L C -0.528 176.310 176.870 -0.054 0.000 1.129 160 L CA 0.619 55.530 54.840 0.119 0.000 0.839 160 L CB 0.958 43.044 42.059 0.046 0.000 1.133 160 L HN 0.603 nan 8.230 nan 0.000 0.453 161 D N 3.879 124.076 120.400 -0.338 0.000 2.499 161 D HA 0.056 4.696 4.640 -0.000 0.000 0.225 161 D C -0.355 175.826 176.300 -0.199 0.000 1.124 161 D CA -0.400 53.317 54.000 -0.472 0.000 0.938 161 D CB 0.100 40.248 40.800 -1.087 0.000 1.014 161 D HN 0.478 nan 8.370 nan 0.000 0.517 162 N N 1.387 120.041 118.700 -0.076 0.000 2.236 162 N HA -0.083 4.657 4.740 -0.000 0.000 0.274 162 N C 1.431 176.943 175.510 0.002 0.000 1.339 162 N CA 1.693 54.737 53.050 -0.008 0.000 0.845 162 N CB 0.258 38.738 38.487 -0.012 0.000 1.091 162 N HN 0.674 nan 8.380 nan 0.000 0.489 163 G N 2.114 110.945 108.800 0.052 0.000 2.245 163 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.264 163 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.264 163 G C 0.000 174.948 174.900 0.079 0.000 0.985 163 G CA 0.310 45.449 45.100 0.065 0.000 0.625 163 G HN 0.639 nan 8.290 nan 0.000 0.536 164 Q N 0.226 120.061 119.800 0.059 0.000 2.306 164 Q HA 0.558 4.898 4.340 -0.000 0.000 0.241 164 Q C 0.654 176.758 176.000 0.173 0.000 0.948 164 Q CA -0.477 55.368 55.803 0.071 0.000 0.886 164 Q CB 1.597 30.326 28.738 -0.016 0.000 1.227 164 Q HN 0.281 nan 8.270 nan 0.000 0.457 165 V N 1.150 121.118 119.914 0.091 0.000 2.614 165 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 165 V C 0.104 176.167 176.094 -0.052 0.000 1.049 165 V CA -0.355 61.948 62.300 0.006 0.000 1.038 165 V CB 0.895 32.651 31.823 -0.111 0.000 0.980 165 V HN 0.818 nan 8.190 nan 0.000 0.481 166 A N 4.872 127.440 122.820 -0.421 0.000 2.350 166 A HA 0.753 5.073 4.320 -0.000 0.000 0.324 166 A C -0.411 176.827 177.584 -0.577 0.000 1.118 166 A CA -0.853 50.725 52.037 -0.765 0.000 0.783 166 A CB 0.904 19.037 19.000 -1.444 0.000 1.236 166 A HN 0.749 nan 8.150 nan 0.000 0.457 167 N N 0.572 119.018 118.700 -0.423 0.000 2.399 167 N HA 0.555 5.295 4.740 -0.000 0.000 0.295 167 N C -1.134 174.164 175.510 -0.353 0.000 1.048 167 N CA -0.208 52.664 53.050 -0.297 0.000 0.886 167 N CB 1.960 40.341 38.487 -0.177 0.000 1.185 167 N HN 0.319 nan 8.380 nan 0.000 0.487 168 V N 1.675 121.330 119.914 -0.433 0.000 2.680 168 V HA 0.522 4.642 4.120 -0.000 0.000 0.309 168 V C -0.300 175.564 176.094 -0.384 0.000 1.052 168 V CA -0.751 61.257 62.300 -0.487 0.000 0.908 168 V CB 2.298 33.568 31.823 -0.922 0.000 1.001 168 V HN 0.307 nan 8.190 nan 0.000 0.431 169 V N 5.775 125.554 119.914 -0.225 0.000 2.525 169 V HA 0.545 4.665 4.120 -0.000 0.000 0.299 169 V C -0.604 175.414 176.094 -0.127 0.000 1.034 169 V CA -0.305 61.899 62.300 -0.160 0.000 0.863 169 V CB 1.805 33.550 31.823 -0.131 0.000 0.999 169 V HN 0.693 nan 8.190 nan 0.000 0.423 170 I N 4.632 125.134 120.570 -0.114 0.000 2.418 170 I HA 0.570 4.740 4.170 -0.000 0.000 0.287 170 I C -0.349 175.670 176.117 -0.164 0.000 1.008 170 I CA -0.525 60.724 61.300 -0.084 0.000 1.104 170 I CB 1.923 39.917 38.000 -0.009 0.000 1.264 170 I HN 0.510 nan 8.210 nan 0.000 0.438 171 K N 5.546 125.754 120.400 -0.321 0.000 2.427 171 K HA 0.462 4.782 4.320 -0.000 0.000 0.252 171 K C -1.967 174.404 176.600 -0.381 0.000 0.931 171 K CA -0.701 55.310 56.287 -0.460 0.000 0.793 171 K CB 2.319 34.406 32.500 -0.688 0.000 1.211 171 K HN 0.467 nan 8.250 nan 0.000 0.426 172 Y N 2.689 122.603 120.300 -0.643 0.000 2.338 172 Y HA 0.337 4.887 4.550 -0.000 0.000 0.333 172 Y C -1.408 174.312 175.900 -0.301 0.000 0.968 172 Y CA -0.935 56.844 58.100 -0.533 0.000 1.123 172 Y CB 1.435 39.234 38.460 -1.101 0.000 1.165 172 Y HN 0.570 nan 8.280 nan 0.000 0.452 173 D N 5.183 125.160 120.400 -0.704 0.000 2.373 173 D HA 0.363 5.002 4.640 -0.000 0.000 0.227 173 D C 0.761 176.590 176.300 -0.785 0.000 1.091 173 D CA 0.132 53.812 54.000 -0.533 0.000 0.840 173 D CB 1.845 42.480 40.800 -0.275 0.000 1.060 173 D HN 0.781 nan 8.370 nan 0.000 0.502 174 A N 2.214 124.715 122.820 -0.531 0.000 1.940 174 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 174 A C 2.178 179.648 177.584 -0.190 0.000 1.176 174 A CA 1.388 53.248 52.037 -0.295 0.000 0.631 174 A CB -0.175 18.811 19.000 -0.024 0.000 0.814 174 A HN 0.478 nan 8.150 nan 0.000 0.446 175 S N 0.425 116.024 115.700 -0.168 0.000 2.365 175 S HA -0.180 4.289 4.470 -0.000 0.000 0.221 175 S C 2.163 176.698 174.600 -0.110 0.000 1.037 175 S CA 2.071 60.205 58.200 -0.110 0.000 1.060 175 S CB -0.472 62.668 63.200 -0.099 0.000 0.974 175 S HN 0.917 nan 8.310 nan 0.000 0.427 176 S N 0.134 115.745 115.700 -0.148 0.000 2.575 176 S HA 0.271 4.740 4.470 -0.000 0.000 0.215 176 S C 0.374 174.906 174.600 -0.114 0.000 0.966 176 S CA -0.068 58.061 58.200 -0.117 0.000 0.911 176 S CB -0.301 62.826 63.200 -0.122 0.000 0.780 176 S HN 0.466 nan 8.310 nan 0.000 0.514 177 K N 0.344 120.632 120.400 -0.186 0.000 3.160 177 K HA -0.137 4.183 4.320 -0.000 0.000 0.280 177 K C -0.671 175.931 176.600 0.003 0.000 1.154 177 K CA 0.721 56.955 56.287 -0.087 0.000 0.822 177 K CB -2.018 30.524 32.500 0.070 0.000 1.239 177 K HN 0.552 nan 8.250 nan 0.000 0.489 178 I N 1.420 121.897 120.570 -0.156 0.000 2.365 178 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 178 I C 0.039 176.246 176.117 0.149 0.000 1.004 178 I CA -0.986 60.306 61.300 -0.013 0.000 1.311 178 I CB 0.967 38.891 38.000 -0.127 0.000 1.401 178 I HN -0.008 nan 8.210 nan 0.000 0.491 179 L N 8.339 129.742 121.223 0.299 0.000 2.294 179 L HA 0.387 4.726 4.340 -0.000 0.000 0.283 179 L C -0.611 176.441 176.870 0.304 0.000 1.015 179 L CA -0.024 55.036 54.840 0.367 0.000 0.831 179 L CB 0.338 42.594 42.059 0.328 0.000 1.217 179 L HN 0.564 nan 8.230 nan 0.000 0.420 180 H N 3.544 122.641 119.070 0.045 0.000 2.505 180 H HA 0.919 5.475 4.556 -0.000 0.000 0.338 180 H C -0.795 174.555 175.328 0.035 0.000 1.057 180 H CA -1.038 55.028 56.048 0.031 0.000 1.202 180 H CB 1.377 31.138 29.762 -0.001 0.000 1.466 180 H HN 0.713 nan 8.280 nan 0.000 0.499 181 A N 3.196 126.083 122.820 0.112 0.000 2.374 181 A HA 0.653 4.973 4.320 -0.000 0.000 0.317 181 A C -0.961 176.664 177.584 0.068 0.000 1.094 181 A CA -0.835 51.239 52.037 0.061 0.000 0.765 181 A CB 1.958 21.020 19.000 0.103 0.000 1.268 181 A HN 0.654 nan 8.150 nan 0.000 0.438 182 V N 2.830 122.764 119.914 0.032 0.000 2.841 182 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 182 V C -1.941 174.154 176.094 0.001 0.000 1.090 182 V CA -0.677 61.642 62.300 0.031 0.000 0.930 182 V CB 1.772 33.595 31.823 0.001 0.000 1.014 182 V HN 1.184 nan 8.190 nan 0.000 0.425 183 L N 6.897 128.133 121.223 0.021 0.000 2.362 183 L HA 0.881 5.220 4.340 -0.000 0.000 0.275 183 L C -1.150 175.675 176.870 -0.075 0.000 0.998 183 L CA -0.120 54.676 54.840 -0.072 0.000 0.820 183 L CB 1.941 43.943 42.059 -0.094 0.000 1.270 183 L HN 0.553 nan 8.230 nan 0.000 0.415 184 V N 5.117 124.911 119.914 -0.200 0.000 2.735 184 V HA 0.418 4.537 4.120 -0.000 0.000 0.310 184 V C -1.198 174.759 176.094 -0.229 0.000 1.061 184 V CA -0.521 61.692 62.300 -0.145 0.000 0.913 184 V CB 1.886 33.647 31.823 -0.104 0.000 1.005 184 V HN 0.625 nan 8.190 nan 0.000 0.428 185 Y N 4.596 124.890 120.300 -0.009 0.000 2.587 185 Y HA 0.298 4.848 4.550 -0.000 0.000 0.328 185 Y C -1.711 174.173 175.900 -0.026 0.000 0.980 185 Y CA -1.836 56.256 58.100 -0.012 0.000 1.272 185 Y CB 2.090 40.587 38.460 0.062 0.000 1.094 185 Y HN 0.529 nan 8.280 nan 0.000 0.503 186 P HA -0.266 nan 4.420 nan 0.000 0.216 186 P C 1.653 178.985 177.300 0.053 0.000 1.153 186 P CA 2.352 65.479 63.100 0.046 0.000 0.858 186 P CB 0.238 31.944 31.700 0.010 0.000 0.789 187 S N -0.601 115.142 115.700 0.071 0.000 2.365 187 S HA -0.187 4.282 4.470 -0.000 0.000 0.225 187 S C 1.990 176.602 174.600 0.020 0.000 1.039 187 S CA 2.027 60.245 58.200 0.029 0.000 1.033 187 S CB -1.548 61.656 63.200 0.007 0.000 0.887 187 S HN 0.312 nan 8.310 nan 0.000 0.447 188 S N -0.590 115.134 115.700 0.040 0.000 2.512 188 S HA 0.542 5.012 4.470 -0.000 0.000 0.216 188 S C 1.582 176.204 174.600 0.037 0.000 1.006 188 S CA 0.482 58.698 58.200 0.027 0.000 0.915 188 S CB 0.044 63.252 63.200 0.014 0.000 0.824 188 S HN 1.534 nan 8.310 nan 0.000 0.497 189 G N 1.305 110.137 108.800 0.054 0.000 2.179 189 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.260 189 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.260 189 G C 0.343 175.247 174.900 0.006 0.000 0.977 189 G CA -0.044 45.070 45.100 0.023 0.000 0.641 189 G HN 1.355 nan 8.290 nan 0.000 0.533 190 A N -0.047 122.800 122.820 0.046 0.000 2.511 190 A HA 0.609 4.929 4.320 -0.000 0.000 0.242 190 A C 0.370 177.865 177.584 -0.149 0.000 1.069 190 A CA 0.621 52.627 52.037 -0.051 0.000 0.763 190 A CB 0.162 19.236 19.000 0.123 0.000 1.001 190 A HN 0.942 nan 8.150 nan 0.000 0.498 191 I N 1.959 122.301 120.570 -0.381 0.000 2.499 191 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 191 I C -1.398 174.434 176.117 -0.475 0.000 1.048 191 I CA -0.326 60.800 61.300 -0.291 0.000 1.062 191 I CB 1.753 39.664 38.000 -0.149 0.000 1.238 191 I HN 0.644 nan 8.210 nan 0.000 0.426 192 Y N 3.122 123.439 120.300 0.029 0.000 2.446 192 Y HA 0.634 5.183 4.550 -0.000 0.000 0.345 192 Y C 0.293 176.213 175.900 0.032 0.000 0.984 192 Y CA -0.766 57.365 58.100 0.053 0.000 1.058 192 Y CB 2.390 40.891 38.460 0.068 0.000 1.220 192 Y HN 0.395 nan 8.280 nan 0.000 0.455 193 T N 3.962 118.633 114.554 0.196 0.000 2.903 193 T HA 0.784 5.134 4.350 -0.000 0.000 0.299 193 T C -1.733 173.048 174.700 0.135 0.000 1.093 193 T CA -0.567 61.612 62.100 0.132 0.000 1.002 193 T CB 1.009 69.929 68.868 0.087 0.000 1.127 193 T HN 0.665 nan 8.240 nan 0.000 0.488 194 I N 2.398 123.039 120.570 0.119 0.000 2.787 194 I HA 0.734 4.904 4.170 -0.000 0.000 0.294 194 I C -1.747 174.439 176.117 0.114 0.000 1.365 194 I CA -0.560 60.806 61.300 0.110 0.000 1.029 194 I CB 1.718 39.781 38.000 0.104 0.000 1.313 194 I HN 0.896 nan 8.210 nan 0.000 0.431 195 A N 5.044 127.923 122.820 0.099 0.000 2.520 195 A HA 0.863 5.183 4.320 -0.000 0.000 0.298 195 A C -1.484 176.149 177.584 0.082 0.000 1.051 195 A CA -0.389 51.710 52.037 0.103 0.000 0.690 195 A CB 2.063 21.106 19.000 0.072 0.000 1.281 195 A HN 0.658 nan 8.150 nan 0.000 0.402 196 E N 0.739 120.997 120.200 0.097 0.000 2.430 196 E HA 0.622 4.972 4.350 -0.000 0.000 0.279 196 E C -1.704 174.957 176.600 0.101 0.000 1.003 196 E CA -0.515 55.936 56.400 0.085 0.000 0.801 196 E CB 1.333 31.086 29.700 0.088 0.000 1.313 196 E HN 0.572 nan 8.360 nan 0.000 0.459 197 I N 2.171 122.791 120.570 0.082 0.000 2.371 197 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 197 I C -0.622 175.567 176.117 0.120 0.000 1.028 197 I CA -0.763 60.594 61.300 0.095 0.000 1.345 197 I CB 1.081 39.114 38.000 0.056 0.000 1.407 197 I HN 0.173 nan 8.210 nan 0.000 0.501 198 V N 5.164 125.191 119.914 0.188 0.000 2.569 198 V HA 0.200 4.320 4.120 -0.000 0.000 0.301 198 V C -0.568 175.633 176.094 0.179 0.000 1.044 198 V CA -0.654 61.739 62.300 0.155 0.000 0.874 198 V CB 2.055 33.954 31.823 0.127 0.000 1.002 198 V HN 0.604 nan 8.190 nan 0.000 0.424 199 D N 3.721 124.171 120.400 0.083 0.000 2.500 199 D HA 0.241 4.880 4.640 -0.000 0.000 0.219 199 D C 1.083 177.357 176.300 -0.044 0.000 1.137 199 D CA -0.016 54.015 54.000 0.050 0.000 0.946 199 D CB 1.527 42.329 40.800 0.003 0.000 1.022 199 D HN 0.244 nan 8.370 nan 0.000 0.518 200 V N 4.038 123.921 119.914 -0.052 0.000 2.370 200 V HA -0.285 3.835 4.120 -0.000 0.000 0.252 200 V C 2.494 178.374 176.094 -0.357 0.000 1.068 200 V CA 1.870 64.069 62.300 -0.168 0.000 1.061 200 V CB -0.416 31.320 31.823 -0.145 0.000 0.656 200 V HN 0.533 nan 8.190 nan 0.000 0.455 201 K N -0.449 119.652 120.400 -0.497 0.000 2.147 201 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 201 K C 2.025 178.152 176.600 -0.787 0.000 1.049 201 K CA 1.532 57.173 56.287 -1.077 0.000 0.936 201 K CB -0.050 31.995 32.500 -0.758 0.000 0.722 201 K HN 0.559 nan 8.250 nan 0.000 0.446 202 Q N -0.656 118.929 119.800 -0.359 0.000 2.319 202 Q HA 0.035 4.375 4.340 -0.000 0.000 0.202 202 Q C 1.291 177.238 176.000 -0.089 0.000 0.896 202 Q CA 0.061 55.757 55.803 -0.179 0.000 0.942 202 Q CB 0.989 29.670 28.738 -0.095 0.000 1.083 202 Q HN 0.127 nan 8.270 nan 0.000 0.510 203 V N -0.269 119.585 119.914 -0.100 0.000 2.854 203 V HA 0.107 4.226 4.120 -0.000 0.000 0.236 203 V C 0.793 176.914 176.094 0.044 0.000 1.157 203 V CA 0.486 62.782 62.300 -0.007 0.000 1.187 203 V CB 0.301 32.126 31.823 0.003 0.000 0.949 203 V HN 0.134 nan 8.190 nan 0.000 0.488 204 L N 2.223 123.464 121.223 0.030 0.000 2.375 204 L HA 0.443 4.783 4.340 -0.000 0.000 0.268 204 L C -2.210 174.876 176.870 0.359 0.000 1.058 204 L CA -1.794 53.134 54.840 0.147 0.000 0.803 204 L CB 0.921 43.054 42.059 0.123 0.000 1.212 204 L HN 0.105 nan 8.230 nan 0.000 0.451 205 P HA 0.109 nan 4.420 nan 0.000 0.277 205 P C -0.128 177.483 177.300 0.519 0.000 1.276 205 P CA -0.333 63.030 63.100 0.439 0.000 0.788 205 P CB 0.851 32.703 31.700 0.254 0.000 1.114 206 E N -1.015 119.268 120.200 0.139 0.000 2.106 206 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 206 E C -0.090 176.462 176.600 -0.081 0.000 0.984 206 E CA 1.365 57.602 56.400 -0.271 0.000 0.806 206 E CB -0.074 29.421 29.700 -0.343 0.000 0.750 206 E HN 0.434 nan 8.360 nan 0.000 0.458 207 W N 0.362 121.686 121.300 0.040 0.000 2.666 207 W HA 0.427 5.087 4.660 -0.000 0.000 0.334 207 W C -0.504 176.051 176.519 0.060 0.000 1.051 207 W CA -0.759 56.609 57.345 0.039 0.000 1.224 207 W CB 1.417 30.840 29.460 -0.062 0.000 1.405 207 W HN -0.272 nan 8.180 nan 0.000 0.513 208 V N -0.984 119.064 119.914 0.225 0.000 3.147 208 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 208 V C -1.133 175.004 176.094 0.072 0.000 1.209 208 V CA -1.071 61.303 62.300 0.124 0.000 1.023 208 V CB 2.142 33.996 31.823 0.051 0.000 1.059 208 V HN 0.384 nan 8.190 nan 0.000 0.435 209 D N 1.611 122.019 120.400 0.012 0.000 2.175 209 D HA 0.635 5.275 4.640 -0.000 0.000 0.248 209 D C -0.242 175.922 176.300 -0.228 0.000 1.047 209 D CA 0.083 54.054 54.000 -0.047 0.000 0.883 209 D CB 2.020 42.805 40.800 -0.024 0.000 1.180 209 D HN 1.046 nan 8.370 nan 0.000 0.438 210 V N -0.757 118.996 119.914 -0.268 0.000 2.555 210 V HA 1.017 5.137 4.120 -0.000 0.000 0.302 210 V C 0.205 176.068 176.094 -0.385 0.000 1.038 210 V CA -0.435 61.581 62.300 -0.474 0.000 0.887 210 V CB 1.383 32.921 31.823 -0.475 0.000 0.991 210 V HN 0.607 nan 8.190 nan 0.000 0.434 211 G N 3.071 111.331 108.800 -0.899 0.000 2.619 211 G HA2 0.661 4.621 3.960 -0.000 0.000 0.305 211 G HA3 0.661 4.621 3.960 -0.000 0.000 0.305 211 G C -1.922 172.501 174.900 -0.795 0.000 1.330 211 G CA -1.004 43.692 45.100 -0.673 0.000 0.789 211 G HN 0.867 nan 8.290 nan 0.000 0.487 212 L N 0.396 121.318 121.223 -0.502 0.000 2.381 212 L HA 0.787 5.126 4.340 -0.000 0.000 0.268 212 L C -0.152 176.664 176.870 -0.091 0.000 0.997 212 L CA -0.870 53.742 54.840 -0.380 0.000 0.818 212 L CB 2.276 43.908 42.059 -0.711 0.000 1.310 212 L HN 0.566 nan 8.230 nan 0.000 0.416 213 S N 0.725 116.396 115.700 -0.049 0.000 2.540 213 S HA 0.907 5.377 4.470 -0.000 0.000 0.275 213 S C -0.760 173.727 174.600 -0.190 0.000 1.123 213 S CA -0.354 57.781 58.200 -0.108 0.000 0.907 213 S CB 1.972 65.073 63.200 -0.166 0.000 1.081 213 S HN 0.814 nan 8.310 nan 0.000 0.476 214 G N 1.114 109.769 108.800 -0.241 0.000 2.660 214 G HA2 0.846 4.806 3.960 -0.000 0.000 0.294 214 G HA3 0.846 4.806 3.960 -0.000 0.000 0.294 214 G C -1.337 173.347 174.900 -0.360 0.000 1.369 214 G CA -0.230 44.630 45.100 -0.401 0.000 0.912 214 G HN 1.165 nan 8.290 nan 0.000 0.479 215 A N 0.245 122.801 122.820 -0.440 0.000 2.574 215 A HA 0.915 5.235 4.320 -0.000 0.000 0.297 215 A C 0.003 177.581 177.584 -0.010 0.000 1.062 215 A CA -0.038 51.892 52.037 -0.178 0.000 0.686 215 A CB 1.430 20.360 19.000 -0.117 0.000 1.285 215 A HN 1.657 nan 8.150 nan 0.000 0.403 216 T N -0.560 114.070 114.554 0.128 0.000 2.937 216 T HA 0.745 5.095 4.350 -0.000 0.000 0.283 216 T C 0.807 175.672 174.700 0.276 0.000 1.012 216 T CA -0.043 62.204 62.100 0.245 0.000 0.997 216 T CB 1.186 70.214 68.868 0.266 0.000 1.136 216 T HN 1.663 nan 8.240 nan 0.000 0.551 217 G N -0.760 108.170 108.800 0.216 0.000 2.664 217 G HA2 0.428 4.388 3.960 -0.000 0.000 0.242 217 G HA3 0.428 4.388 3.960 -0.000 0.000 0.242 217 G C 0.933 175.917 174.900 0.140 0.000 1.225 217 G CA -0.375 44.777 45.100 0.087 0.000 0.849 217 G HN 1.144 nan 8.290 nan 0.000 0.581 218 A N -0.060 122.538 122.820 -0.370 0.000 2.238 218 A HA 0.326 4.646 4.320 -0.000 0.000 0.208 218 A C 1.021 178.536 177.584 -0.115 0.000 1.177 218 A CA 0.944 52.592 52.037 -0.648 0.000 0.804 218 A CB -0.368 17.865 19.000 -1.278 0.000 0.823 218 A HN 0.808 nan 8.150 nan 0.000 0.482 219 Q N -1.251 118.442 119.800 -0.180 0.000 2.456 219 Q HA 0.516 4.856 4.340 -0.000 0.000 0.284 219 Q C -0.405 174.877 176.000 -1.197 0.000 1.061 219 Q CA -1.124 54.322 55.803 -0.595 0.000 0.799 219 Q CB 0.972 29.452 28.738 -0.430 0.000 1.445 219 Q HN 0.230 nan 8.270 nan 0.000 0.411 220 R N 0.996 120.373 120.500 -1.872 0.000 2.494 220 R HA -0.118 4.222 4.340 -0.000 0.000 0.291 220 R C -0.746 174.956 176.300 -0.998 0.000 0.953 220 R CA 1.422 56.367 56.100 -1.925 0.000 1.098 220 R CB -0.155 29.499 30.300 -1.077 0.000 0.911 220 R HN 0.841 nan 8.270 nan 0.000 0.407 221 D N 1.101 120.995 120.400 -0.843 0.000 3.028 221 D HA -0.198 4.442 4.640 -0.000 0.000 0.207 221 D C -0.695 175.332 176.300 -0.454 0.000 1.100 221 D CA 1.689 55.238 54.000 -0.751 0.000 0.995 221 D CB -1.099 39.151 40.800 -0.916 0.000 1.108 221 D HN 0.681 nan 8.370 nan 0.000 0.421 222 A N -0.074 122.592 122.820 -0.257 0.000 3.004 222 A HA 0.646 4.966 4.320 -0.000 0.000 0.286 222 A C 0.576 178.201 177.584 0.068 0.000 1.632 222 A CA 0.806 52.788 52.037 -0.092 0.000 1.339 222 A CB -0.009 18.896 19.000 -0.157 0.000 1.136 222 A HN 0.467 nan 8.150 nan 0.000 0.577 223 A N 1.743 124.653 122.820 0.149 0.000 2.593 223 A HA 0.910 5.230 4.320 -0.000 0.000 0.290 223 A C -0.650 177.098 177.584 0.274 0.000 1.126 223 A CA -0.294 51.896 52.037 0.255 0.000 0.695 223 A CB 1.265 20.452 19.000 0.313 0.000 1.290 223 A HN 0.910 nan 8.150 nan 0.000 0.414 224 E N -0.973 119.332 120.200 0.175 0.000 2.439 224 E HA 0.575 4.925 4.350 -0.000 0.000 0.279 224 E C -0.802 175.704 176.600 -0.157 0.000 1.077 224 E CA -0.557 55.856 56.400 0.022 0.000 0.849 224 E CB 0.983 30.671 29.700 -0.021 0.000 1.408 224 E HN 0.819 nan 8.360 nan 0.000 0.457 225 T N -1.373 113.062 114.554 -0.200 0.000 2.899 225 T HA 0.473 4.823 4.350 -0.000 0.000 0.284 225 T C -0.452 173.966 174.700 -0.470 0.000 1.004 225 T CA -0.490 61.491 62.100 -0.199 0.000 1.043 225 T CB 0.568 69.409 68.868 -0.044 0.000 1.013 225 T HN 0.578 nan 8.240 nan 0.000 0.518 226 H N 0.133 119.236 119.070 0.054 0.000 2.429 226 H HA 0.354 4.909 4.556 -0.000 0.000 0.231 226 H C -1.146 174.165 175.328 -0.028 0.000 1.416 226 H CA -0.810 55.254 56.048 0.026 0.000 1.443 226 H CB 0.233 29.980 29.762 -0.025 0.000 1.591 226 H HN 0.557 nan 8.280 nan 0.000 0.507 227 D N 1.642 122.072 120.400 0.050 0.000 2.177 227 D HA 0.291 4.931 4.640 -0.000 0.000 0.247 227 D C -0.071 176.115 176.300 -0.191 0.000 1.063 227 D CA -0.424 53.498 54.000 -0.129 0.000 0.867 227 D CB 2.542 43.221 40.800 -0.202 0.000 1.168 227 D HN 0.122 nan 8.370 nan 0.000 0.445 228 V N 2.930 122.674 119.914 -0.284 0.000 2.448 228 V HA 0.167 4.286 4.120 -0.000 0.000 0.295 228 V C -0.100 175.956 176.094 -0.063 0.000 1.025 228 V CA -0.588 61.660 62.300 -0.087 0.000 0.859 228 V CB 1.287 33.071 31.823 -0.066 0.000 0.988 228 V HN 0.535 nan 8.190 nan 0.000 0.431 229 Y N 1.854 122.410 120.300 0.426 0.000 2.509 229 Y HA 0.272 4.822 4.550 -0.000 0.000 0.270 229 Y C 1.237 177.372 175.900 0.392 0.000 1.103 229 Y CA 0.343 58.685 58.100 0.404 0.000 1.278 229 Y CB 0.683 39.282 38.460 0.232 0.000 1.087 229 Y HN 0.718 nan 8.280 nan 0.000 0.542 230 S N -2.073 113.977 115.700 0.582 0.000 2.565 230 S HA 0.522 4.992 4.470 -0.000 0.000 0.269 230 S C -1.996 173.015 174.600 0.684 0.000 1.153 230 S CA -0.781 57.646 58.200 0.378 0.000 0.835 230 S CB 2.190 65.552 63.200 0.269 0.000 1.122 230 S HN 0.208 nan 8.310 nan 0.000 0.462 231 W N 1.984 123.536 121.300 0.420 0.000 3.827 231 W HA 0.642 5.302 4.660 -0.001 0.000 0.307 231 W C -1.444 175.355 176.519 0.466 0.000 1.204 231 W CA -0.142 57.534 57.345 0.551 0.000 1.250 231 W CB 1.348 31.237 29.460 0.715 0.000 1.281 231 W HN 1.312 nan 8.180 nan 0.000 0.494 232 S N 4.624 120.447 115.700 0.205 0.000 2.570 232 S HA 0.903 5.373 4.470 -0.000 0.000 0.286 232 S C -1.638 172.670 174.600 -0.488 0.000 1.099 232 S CA -0.611 57.432 58.200 -0.262 0.000 0.913 232 S CB 2.777 65.898 63.200 -0.132 0.000 1.085 232 S HN 0.699 nan 8.310 nan 0.000 0.480 233 F N 0.739 119.995 119.950 -1.157 0.000 2.619 233 F HA 0.670 5.196 4.527 -0.000 0.000 0.308 233 F C -1.198 174.184 175.800 -0.697 0.000 1.097 233 F CA -0.271 57.156 58.000 -0.956 0.000 0.953 233 F CB 1.994 40.126 39.000 -1.446 0.000 1.287 233 F HN 0.911 nan 8.300 nan 0.000 0.446 234 Q N 4.069 123.104 119.800 -1.274 0.000 2.295 234 Q HA 0.769 5.109 4.340 -0.000 0.000 0.268 234 Q C -2.280 173.247 176.000 -0.788 0.000 1.010 234 Q CA -0.810 54.525 55.803 -0.781 0.000 0.856 234 Q CB 2.242 30.715 28.738 -0.442 0.000 1.349 234 Q HN 1.039 nan 8.270 nan 0.000 0.412 235 A N 2.079 124.653 122.820 -0.410 0.000 2.486 235 A HA 0.802 5.122 4.320 -0.000 0.000 0.300 235 A C -1.370 176.188 177.584 -0.042 0.000 1.048 235 A CA -0.529 51.424 52.037 -0.140 0.000 0.696 235 A CB 2.341 21.356 19.000 0.025 0.000 1.278 235 A HN 0.522 nan 8.150 nan 0.000 0.405 236 S N 1.520 117.221 115.700 0.001 0.000 2.707 236 S HA 0.477 4.947 4.470 -0.000 0.000 0.312 236 S C -0.914 173.692 174.600 0.010 0.000 1.116 236 S CA -0.306 57.891 58.200 -0.005 0.000 1.078 236 S CB 0.946 64.131 63.200 -0.024 0.000 0.997 236 S HN 0.636 nan 8.310 nan 0.000 0.477 237 L N 6.029 127.244 121.223 -0.013 0.000 2.259 237 L HA 0.398 4.738 4.340 -0.000 0.000 0.288 237 L C -2.114 174.736 176.870 -0.033 0.000 1.051 237 L CA -2.387 52.428 54.840 -0.042 0.000 0.824 237 L CB 1.213 43.185 42.059 -0.145 0.000 1.206 237 L HN 0.333 nan 8.230 nan 0.000 0.429 238 P HA -0.028 nan 4.420 nan 0.000 0.261 238 P C -0.567 176.727 177.300 -0.010 0.000 1.183 238 P CA 0.470 63.565 63.100 -0.009 0.000 0.761 238 P CB 0.550 32.250 31.700 -0.000 0.000 0.785 239 E N 0.000 120.198 120.200 -0.003 0.000 2.725 239 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 239 E CA 0.000 56.403 56.400 0.004 0.000 0.976 239 E CB 0.000 29.704 29.700 0.006 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440