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 3d91_1_B DATA FIRST_RESID 1 DATA SEQUENCE LTLGNTTSSV ILTNYMDTQY YGEIGIGTPP QTFKVVFDTG SSNVWVPSSK DATA SEQUENCE cSRLYTAcVY HKLFDASDSS SYKHNGTELT LRYSTGTVSG FLSQDIITVG DATA SEQUENCE GITVTQMFGE VTEMPALPFM LAEFDGVVGM GFIEQAIGRV TPIFDNIISQ DATA SEQUENCE GVLKEDVFSF YYNRDSXXXX SLGGQIVLGG SDPQHYEGNF HYINLIKTGV DATA SEQUENCE WQIQMKGVSV GSSTLLcEDG cLALVDTGAS YISGSTSSIE KLMEALGAKK DATA SEQUENCE RLFDYVVKcN EGPTLPDISF HLGGKEYTLT SADYVFQESY SSKKLcTLAI DATA SEQUENCE HAMDIPPPTG PTWALGATFI RKFYTEFDRR NNRIGFALAR H 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.874 176.870 0.006 0.000 1.165 1 L CA 0.000 54.843 54.840 0.005 0.000 0.813 1 L CB 0.000 42.062 42.059 0.005 0.000 0.961 2 T N 1.939 116.496 114.554 0.005 0.000 2.916 2 T HA 0.572 4.883 4.350 -0.066 0.000 0.298 2 T C -0.463 174.241 174.700 0.007 0.000 1.031 2 T CA -0.521 61.583 62.100 0.007 0.000 0.993 2 T CB 1.095 69.968 68.868 0.007 0.000 1.045 2 T HN 0.432 nan 8.240 nan 0.000 0.454 3 L N 4.247 125.475 121.223 0.008 0.000 2.888 3 L HA 0.358 4.658 4.340 -0.066 0.000 0.237 3 L C 1.922 178.798 176.870 0.010 0.000 1.288 3 L CA 0.715 55.560 54.840 0.008 0.000 1.110 3 L CB -1.190 40.874 42.059 0.008 0.000 1.441 3 L HN 1.151 nan 8.230 nan 0.000 0.474 4 G N 1.254 110.060 108.800 0.010 0.000 2.184 4 G HA2 -0.375 3.546 3.960 -0.066 0.000 0.264 4 G HA3 -0.375 3.546 3.960 -0.066 0.000 0.264 4 G C 0.816 175.727 174.900 0.018 0.000 0.975 4 G CA 0.628 45.736 45.100 0.013 0.000 0.642 4 G HN 0.472 nan 8.290 nan 0.000 0.536 5 N N 0.341 119.053 118.700 0.018 0.000 2.282 5 N HA 0.273 4.974 4.740 -0.066 0.000 0.240 5 N C 0.176 175.702 175.510 0.027 0.000 1.182 5 N CA 0.571 53.635 53.050 0.023 0.000 0.874 5 N CB 0.497 38.995 38.487 0.019 0.000 1.126 5 N HN 0.237 nan 8.380 nan 0.000 0.516 6 T N 0.166 114.737 114.554 0.028 0.000 2.837 6 T HA 0.481 4.791 4.350 -0.066 0.000 0.285 6 T C 0.102 174.830 174.700 0.046 0.000 0.984 6 T CA -0.327 61.792 62.100 0.032 0.000 1.049 6 T CB 1.343 70.227 68.868 0.025 0.000 0.947 6 T HN 0.274 nan 8.240 nan 0.000 0.472 7 T N -0.679 113.905 114.554 0.051 0.000 2.907 7 T HA 0.768 5.078 4.350 -0.066 0.000 0.290 7 T C -0.517 174.219 174.700 0.059 0.000 1.066 7 T CA -0.927 61.215 62.100 0.069 0.000 1.012 7 T CB 1.942 70.857 68.868 0.078 0.000 1.184 7 T HN 0.394 nan 8.240 nan 0.000 0.522 8 S N 0.313 116.054 115.700 0.067 0.000 2.526 8 S HA 0.760 5.191 4.470 -0.066 0.000 0.293 8 S C -0.812 173.806 174.600 0.029 0.000 1.092 8 S CA -0.668 57.560 58.200 0.046 0.000 0.980 8 S CB 1.226 64.453 63.200 0.045 0.000 1.048 8 S HN 1.179 nan 8.310 nan 0.000 0.483 9 S N 2.635 118.344 115.700 0.015 0.000 2.513 9 S HA 0.791 5.222 4.470 -0.066 0.000 0.299 9 S C -1.235 173.340 174.600 -0.041 0.000 1.087 9 S CA -0.572 57.623 58.200 -0.008 0.000 1.012 9 S CB 1.427 64.651 63.200 0.040 0.000 1.044 9 S HN 0.474 nan 8.310 nan 0.000 0.485 10 V N 4.504 124.346 119.914 -0.120 0.000 2.407 10 V HA 0.400 4.481 4.120 -0.066 0.000 0.291 10 V C -0.411 175.617 176.094 -0.110 0.000 1.018 10 V CA -0.902 61.318 62.300 -0.134 0.000 0.842 10 V CB 1.210 32.853 31.823 -0.299 0.000 0.996 10 V HN 0.854 nan 8.190 nan 0.000 0.426 11 I N 5.984 126.541 120.570 -0.021 0.000 2.556 11 I HA 0.222 4.353 4.170 -0.066 0.000 0.284 11 I C 0.221 176.345 176.117 0.012 0.000 1.114 11 I CA 0.342 61.646 61.300 0.007 0.000 1.418 11 I CB 0.668 38.689 38.000 0.034 0.000 1.394 11 I HN 0.434 nan 8.210 nan 0.000 0.552 12 L N 5.744 126.968 121.223 0.002 0.000 2.352 12 L HA 0.498 4.799 4.340 -0.066 0.000 0.269 12 L C 0.403 177.220 176.870 -0.088 0.000 1.034 12 L CA -0.664 54.176 54.840 0.000 0.000 0.806 12 L CB 1.438 43.538 42.059 0.070 0.000 1.244 12 L HN 0.454 nan 8.230 nan 0.000 0.447 13 T N 0.902 115.293 114.554 -0.271 0.000 2.794 13 T HA 0.195 4.505 4.350 -0.066 0.000 0.280 13 T C -0.201 174.150 174.700 -0.581 0.000 0.987 13 T CA -0.414 61.437 62.100 -0.414 0.000 0.993 13 T CB 0.835 69.373 68.868 -0.550 0.000 0.939 13 T HN 0.385 nan 8.240 nan 0.000 0.449 14 N N 2.724 121.165 118.700 -0.430 0.000 2.500 14 N HA 0.079 4.779 4.740 -0.066 0.000 0.236 14 N C -1.353 173.940 175.510 -0.360 0.000 1.022 14 N CA -0.521 52.157 53.050 -0.620 0.000 0.935 14 N CB 0.050 38.231 38.487 -0.510 0.000 1.147 14 N HN 0.575 nan 8.380 nan 0.000 0.512 15 Y N 5.526 125.570 120.300 -0.427 0.000 2.556 15 Y HA 0.189 4.684 4.550 -0.091 0.000 0.352 15 Y C 0.880 176.660 175.900 -0.200 0.000 1.006 15 Y CA -0.187 57.807 58.100 -0.177 0.000 1.277 15 Y CB 0.056 38.555 38.460 0.066 0.000 1.136 15 Y HN 0.580 nan 8.280 nan 0.000 0.523 16 M N 4.985 124.251 119.600 -0.558 0.000 2.282 16 M HA -0.392 4.049 4.480 -0.066 0.000 0.199 16 M C 0.043 176.138 176.300 -0.342 0.000 0.349 16 M CA 1.462 56.440 55.300 -0.536 0.000 0.416 16 M CB -1.144 30.973 32.600 -0.805 0.000 1.366 16 M HN 0.765 nan 8.290 nan 0.000 0.907 17 D N -1.530 118.699 120.400 -0.285 0.000 3.076 17 D HA -0.161 4.440 4.640 -0.066 0.000 0.218 17 D C 1.046 177.406 176.300 0.099 0.000 1.156 17 D CA 1.936 55.885 54.000 -0.085 0.000 0.921 17 D CB -0.920 39.964 40.800 0.140 0.000 1.113 17 D HN 0.860 nan 8.370 nan 0.000 0.418 18 T N -4.708 109.829 114.554 -0.029 0.000 2.993 18 T HA 0.262 4.572 4.350 -0.066 0.000 0.260 18 T C 0.556 175.316 174.700 0.101 0.000 0.939 18 T CA -0.200 61.959 62.100 0.097 0.000 0.886 18 T CB 0.758 69.651 68.868 0.043 0.000 1.209 18 T HN 0.079 nan 8.240 nan 0.000 0.518 19 Q N 0.168 119.984 119.800 0.027 0.000 2.356 19 Q HA 0.611 4.911 4.340 -0.066 0.000 0.270 19 Q C -2.100 173.793 176.000 -0.178 0.000 1.058 19 Q CA -0.809 55.095 55.803 0.169 0.000 0.802 19 Q CB 2.526 31.558 28.738 0.490 0.000 1.303 19 Q HN 0.469 nan 8.270 nan 0.000 0.444 20 Y N 2.102 122.385 120.300 -0.028 0.000 2.322 20 Y HA 0.405 4.920 4.550 -0.059 0.000 0.324 20 Y C -1.156 174.727 175.900 -0.029 0.000 1.027 20 Y CA -0.907 57.053 58.100 -0.233 0.000 1.179 20 Y CB 1.142 39.304 38.460 -0.496 0.000 1.136 20 Y HN 0.524 nan 8.280 nan 0.000 0.449 21 Y N 0.175 120.554 120.300 0.131 0.000 2.581 21 Y HA 1.017 5.526 4.550 -0.067 0.000 0.345 21 Y C -0.204 175.809 175.900 0.188 0.000 1.036 21 Y CA -1.780 56.393 58.100 0.123 0.000 1.042 21 Y CB 1.524 40.015 38.460 0.051 0.000 1.289 21 Y HN 0.605 nan 8.280 nan 0.000 0.471 22 G N 0.185 109.251 108.800 0.443 0.000 3.015 22 G HA2 0.625 4.546 3.960 -0.066 0.000 0.281 22 G HA3 0.625 4.546 3.960 -0.066 0.000 0.281 22 G C -1.810 173.268 174.900 0.297 0.000 1.386 22 G CA -1.296 44.023 45.100 0.366 0.000 0.959 22 G HN 0.844 nan 8.290 nan 0.000 0.522 23 E N -1.020 119.316 120.200 0.226 0.000 2.244 23 E HA 0.655 4.965 4.350 -0.066 0.000 0.266 23 E C -0.498 176.188 176.600 0.145 0.000 0.914 23 E CA -0.832 55.660 56.400 0.154 0.000 0.794 23 E CB 2.539 32.308 29.700 0.115 0.000 1.210 23 E HN 0.673 nan 8.360 nan 0.000 0.414 24 I N -2.101 118.529 120.570 0.100 0.000 3.067 24 I HA 0.786 4.917 4.170 -0.066 0.000 0.312 24 I C -0.010 176.159 176.117 0.086 0.000 1.073 24 I CA -1.224 60.120 61.300 0.074 0.000 1.016 24 I CB 2.048 40.044 38.000 -0.007 0.000 1.227 24 I HN 0.585 nan 8.210 nan 0.000 0.456 25 G N 2.468 111.302 108.800 0.056 0.000 2.434 25 G HA2 0.757 4.678 3.960 -0.066 0.000 0.330 25 G HA3 0.757 4.678 3.960 -0.066 0.000 0.330 25 G C -0.890 174.022 174.900 0.021 0.000 1.155 25 G CA -0.809 44.334 45.100 0.071 0.000 0.917 25 G HN 0.624 nan 8.290 nan 0.000 0.493 26 I N 0.929 121.541 120.570 0.071 0.000 2.571 26 I HA 0.550 4.681 4.170 -0.066 0.000 0.286 26 I C 0.458 176.656 176.117 0.134 0.000 1.134 26 I CA -0.304 60.943 61.300 -0.087 0.000 1.052 26 I CB 1.509 39.175 38.000 -0.556 0.000 1.237 26 I HN 1.130 nan 8.210 nan 0.000 0.435 27 G N 4.200 113.091 108.800 0.151 0.000 2.757 27 G HA2 -0.125 3.795 3.960 -0.066 0.000 0.638 27 G HA3 -0.125 3.795 3.960 -0.066 0.000 0.638 27 G C -0.630 174.389 174.900 0.198 0.000 1.344 27 G CA -0.808 44.455 45.100 0.272 0.000 0.855 27 G HN 0.578 nan 8.290 nan 0.000 0.537 28 T N 3.543 118.210 114.554 0.188 0.000 2.791 28 T HA 0.686 4.997 4.350 -0.066 0.000 0.288 28 T C -2.107 172.659 174.700 0.111 0.000 0.999 28 T CA -0.581 61.596 62.100 0.127 0.000 0.952 28 T CB 2.365 71.296 68.868 0.106 0.000 0.938 28 T HN 0.649 nan 8.240 nan 0.000 0.444 29 P HA 0.389 nan 4.420 nan 0.000 0.277 29 P C -2.924 174.436 177.300 0.101 0.000 1.271 29 P CA -2.172 60.975 63.100 0.078 0.000 0.795 29 P CB -0.564 31.167 31.700 0.052 0.000 1.101 30 P HA 0.180 nan 4.420 nan 0.000 0.271 30 P C -0.708 176.639 177.300 0.078 0.000 1.226 30 P CA 0.410 63.564 63.100 0.091 0.000 0.765 30 P CB 0.076 31.811 31.700 0.058 0.000 0.835 31 Q N 1.327 121.208 119.800 0.135 0.000 2.347 31 Q HA 0.367 4.668 4.340 -0.066 0.000 0.262 31 Q C 0.144 176.046 176.000 -0.163 0.000 0.980 31 Q CA -0.609 55.209 55.803 0.025 0.000 0.867 31 Q CB 0.983 29.851 28.738 0.216 0.000 1.242 31 Q HN 0.435 nan 8.270 nan 0.000 0.453 32 T N -0.447 113.903 114.554 -0.340 0.000 2.889 32 T HA 0.667 4.977 4.350 -0.066 0.000 0.291 32 T C -0.424 173.915 174.700 -0.602 0.000 0.995 32 T CA -0.372 61.565 62.100 -0.271 0.000 1.092 32 T CB 0.413 69.209 68.868 -0.121 0.000 0.954 32 T HN 0.321 nan 8.240 nan 0.000 0.506 33 F N 0.113 120.030 119.950 -0.055 0.000 2.591 33 F HA 0.481 4.967 4.527 -0.068 0.000 0.309 33 F C 0.246 176.000 175.800 -0.077 0.000 1.098 33 F CA -1.387 56.564 58.000 -0.081 0.000 0.937 33 F CB 2.275 41.182 39.000 -0.156 0.000 1.250 33 F HN 0.417 nan 8.300 nan 0.000 0.447 34 K N 2.190 122.655 120.400 0.109 0.000 2.298 34 K HA 0.655 4.935 4.320 -0.066 0.000 0.280 34 K C -0.870 175.723 176.600 -0.012 0.000 1.032 34 K CA -0.633 55.700 56.287 0.076 0.000 0.958 34 K CB 1.541 34.037 32.500 -0.006 0.000 0.978 34 K HN 0.478 nan 8.250 nan 0.000 0.472 35 V N -0.413 119.464 119.914 -0.062 0.000 2.777 35 V HA 0.378 4.458 4.120 -0.066 0.000 0.306 35 V C -0.594 175.230 176.094 -0.450 0.000 1.112 35 V CA -1.105 60.967 62.300 -0.379 0.000 0.917 35 V CB 1.697 33.148 31.823 -0.621 0.000 1.018 35 V HN 0.421 nan 8.190 nan 0.000 0.426 36 V N 5.278 124.821 119.914 -0.618 0.000 2.614 36 V HA 0.408 4.488 4.120 -0.066 0.000 0.291 36 V C -0.224 175.585 176.094 -0.475 0.000 1.049 36 V CA 0.253 62.265 62.300 -0.480 0.000 1.038 36 V CB 1.013 32.383 31.823 -0.754 0.000 0.980 36 V HN 0.747 nan 8.190 nan 0.000 0.481 37 F N 3.426 123.361 119.950 -0.024 0.000 2.371 37 F HA 0.378 4.865 4.527 -0.065 0.000 0.363 37 F C 0.206 176.015 175.800 0.015 0.000 1.122 37 F CA -0.826 57.188 58.000 0.024 0.000 1.129 37 F CB 0.951 40.028 39.000 0.128 0.000 1.173 37 F HN 0.498 nan 8.300 nan 0.000 0.489 38 D N 1.460 121.885 120.400 0.041 0.000 2.381 38 D HA 0.176 4.777 4.640 -0.066 0.000 0.235 38 D C 0.968 177.242 176.300 -0.042 0.000 1.068 38 D CA -0.496 53.495 54.000 -0.016 0.000 0.832 38 D CB 1.330 42.117 40.800 -0.021 0.000 1.101 38 D HN 0.519 nan 8.370 nan 0.000 0.515 39 T N 0.312 114.762 114.554 -0.173 0.000 3.072 39 T HA 0.050 4.361 4.350 -0.066 0.000 0.266 39 T C 1.846 176.636 174.700 0.150 0.000 1.127 39 T CA 0.493 62.505 62.100 -0.146 0.000 1.107 39 T CB -0.099 68.404 68.868 -0.607 0.000 0.910 39 T HN 0.394 nan 8.240 nan 0.000 0.513 40 G N 1.367 110.241 108.800 0.123 0.000 2.484 40 G HA2 0.205 4.125 3.960 -0.066 0.000 0.218 40 G HA3 0.205 4.125 3.960 -0.066 0.000 0.218 40 G C 0.792 175.828 174.900 0.226 0.000 1.130 40 G CA 0.521 45.736 45.100 0.191 0.000 0.784 40 G HN 0.772 nan 8.290 nan 0.000 0.543 41 S N -1.849 113.986 115.700 0.225 0.000 2.810 41 S HA 0.669 5.100 4.470 -0.066 0.000 0.315 41 S C 0.195 174.912 174.600 0.194 0.000 1.138 41 S CA 0.126 58.471 58.200 0.241 0.000 0.889 41 S CB 1.994 65.422 63.200 0.381 0.000 1.236 41 S HN 0.004 nan 8.310 nan 0.000 0.548 42 S N -0.327 115.476 115.700 0.172 0.000 2.817 42 S HA 0.347 4.777 4.470 -0.066 0.000 0.262 42 S C -0.474 174.197 174.600 0.117 0.000 1.051 42 S CA -0.482 57.799 58.200 0.134 0.000 1.185 42 S CB -0.369 62.907 63.200 0.126 0.000 1.152 42 S HN 0.681 nan 8.310 nan 0.000 0.653 43 N N 1.138 119.928 118.700 0.150 0.000 2.456 43 N HA 0.582 5.283 4.740 -0.066 0.000 0.296 43 N C -0.822 174.785 175.510 0.162 0.000 1.102 43 N CA -0.438 52.705 53.050 0.156 0.000 0.924 43 N CB 1.458 40.050 38.487 0.175 0.000 1.186 43 N HN -0.080 nan 8.380 nan 0.000 0.492 44 V N 2.192 122.181 119.914 0.125 0.000 2.743 44 V HA 0.579 4.659 4.120 -0.066 0.000 0.301 44 V C -0.499 175.717 176.094 0.203 0.000 1.057 44 V CA -0.412 61.913 62.300 0.042 0.000 1.006 44 V CB 0.702 32.516 31.823 -0.014 0.000 1.024 44 V HN 0.706 nan 8.190 nan 0.000 0.473 45 W N 3.335 124.585 121.300 -0.084 0.000 3.571 45 W HA 0.725 5.343 4.660 -0.071 0.000 0.294 45 W C -1.771 174.614 176.519 -0.223 0.000 1.257 45 W CA -1.097 56.198 57.345 -0.083 0.000 1.206 45 W CB 0.747 30.161 29.460 -0.077 0.000 1.325 45 W HN 0.587 nan 8.180 nan 0.000 0.546 46 V N -1.303 118.586 119.914 -0.042 0.000 3.126 46 V HA 0.757 4.838 4.120 -0.066 0.000 0.314 46 V C -2.782 173.371 176.094 0.098 0.000 1.138 46 V CA -3.197 58.950 62.300 -0.255 0.000 1.034 46 V CB 1.649 32.945 31.823 -0.878 0.000 1.075 46 V HN 0.296 nan 8.190 nan 0.000 0.442 47 P HA 0.229 nan 4.420 nan 0.000 0.271 47 P C -0.306 177.083 177.300 0.147 0.000 1.216 47 P CA 0.357 63.537 63.100 0.133 0.000 0.776 47 P CB 0.698 32.478 31.700 0.135 0.000 0.881 48 S N 1.163 116.914 115.700 0.086 0.000 2.545 48 S HA 0.124 4.554 4.470 -0.066 0.000 0.275 48 S C 1.562 176.234 174.600 0.120 0.000 1.299 48 S CA -0.097 58.167 58.200 0.106 0.000 1.048 48 S CB 0.040 63.258 63.200 0.030 0.000 0.938 48 S HN 0.511 nan 8.310 nan 0.000 0.496 49 S N 3.889 119.656 115.700 0.112 0.000 2.442 49 S HA -0.030 4.401 4.470 -0.066 0.000 0.236 49 S C 1.137 175.781 174.600 0.072 0.000 1.007 49 S CA 0.809 59.048 58.200 0.064 0.000 0.965 49 S CB -0.283 62.915 63.200 -0.003 0.000 0.773 49 S HN 0.655 nan 8.310 nan 0.000 0.504 50 K N 0.739 121.212 120.400 0.121 0.000 2.591 50 K HA 0.252 4.533 4.320 -0.066 0.000 0.197 50 K C 0.121 176.802 176.600 0.134 0.000 1.026 50 K CA -0.174 56.201 56.287 0.147 0.000 1.127 50 K CB -0.737 31.925 32.500 0.270 0.000 0.871 50 K HN 0.477 nan 8.250 nan 0.000 0.507 51 c N 1.434 120.093 118.600 0.098 0.000 2.482 51 c HA 0.262 4.793 4.570 -0.066 0.000 0.378 51 c C 0.861 175.023 174.090 0.120 0.000 1.284 51 c CA -0.748 55.626 56.329 0.075 0.000 1.826 51 c CB -0.737 41.793 42.510 0.033 0.000 2.473 51 c HN 0.564 nan 8.230 nan 0.000 0.562 52 S N 4.916 120.727 115.700 0.186 0.000 2.571 52 S HA -0.037 4.393 4.470 -0.066 0.000 0.298 52 S C 1.732 176.446 174.600 0.189 0.000 1.280 52 S CA 0.222 58.550 58.200 0.214 0.000 1.052 52 S CB 0.458 63.845 63.200 0.311 0.000 0.799 52 S HN 0.905 nan 8.310 nan 0.000 0.501 53 R N 3.938 124.493 120.500 0.091 0.000 2.237 53 R HA -0.043 4.258 4.340 -0.066 0.000 0.219 53 R C 1.656 177.968 176.300 0.019 0.000 1.080 53 R CA 1.311 57.435 56.100 0.041 0.000 0.995 53 R CB -0.708 29.596 30.300 0.007 0.000 0.875 53 R HN 0.715 nan 8.270 nan 0.000 0.462 54 L N 0.003 121.220 121.223 -0.010 0.000 2.465 54 L HA 0.046 4.347 4.340 -0.066 0.000 0.224 54 L C 0.282 176.995 176.870 -0.262 0.000 1.145 54 L CA 0.416 55.169 54.840 -0.145 0.000 0.834 54 L CB -0.448 41.482 42.059 -0.214 0.000 0.944 54 L HN 0.034 nan 8.230 nan 0.000 0.451 55 Y N 0.331 120.646 120.300 0.024 0.000 2.350 55 Y HA 0.085 4.593 4.550 -0.070 0.000 0.340 55 Y C 1.800 177.730 175.900 0.049 0.000 1.006 55 Y CA -0.417 57.709 58.100 0.043 0.000 1.166 55 Y CB 0.937 39.423 38.460 0.044 0.000 1.168 55 Y HN -0.035 nan 8.280 nan 0.000 0.502 56 T N -1.639 113.033 114.554 0.196 0.000 3.067 56 T HA -0.015 4.296 4.350 -0.066 0.000 0.261 56 T C 1.908 176.775 174.700 0.279 0.000 1.110 56 T CA 0.716 62.931 62.100 0.191 0.000 1.113 56 T CB -0.013 68.984 68.868 0.215 0.000 0.917 56 T HN 0.673 nan 8.240 nan 0.000 0.499 57 A N 0.789 123.793 122.820 0.307 0.000 1.929 57 A HA 0.040 4.321 4.320 -0.066 0.000 0.216 57 A C 2.533 180.356 177.584 0.398 0.000 1.176 57 A CA 1.002 53.270 52.037 0.384 0.000 0.628 57 A CB -1.263 17.946 19.000 0.348 0.000 0.816 57 A HN 0.658 nan 8.150 nan 0.000 0.444 58 c N -1.083 117.661 118.600 0.240 0.000 2.432 58 c HA 0.007 4.537 4.570 -0.066 0.000 0.282 58 c C 2.628 176.757 174.090 0.065 0.000 1.388 58 c CA 0.790 57.216 56.329 0.163 0.000 1.777 58 c CB -1.172 41.412 42.510 0.123 0.000 1.882 58 c HN 0.450 nan 8.230 nan 0.000 0.520 59 V N -0.893 118.985 119.914 -0.060 0.000 2.427 59 V HA -0.175 3.906 4.120 -0.066 0.000 0.248 59 V C 1.334 177.157 176.094 -0.451 0.000 1.051 59 V CA 1.776 63.867 62.300 -0.347 0.000 1.048 59 V CB -0.570 30.868 31.823 -0.642 0.000 0.666 59 V HN 0.629 nan 8.190 nan 0.000 0.456 60 Y N -1.637 118.623 120.300 -0.066 0.000 2.658 60 Y HA 0.402 4.954 4.550 0.004 0.000 0.276 60 Y C 0.606 176.264 175.900 -0.403 0.000 1.167 60 Y CA -0.433 57.538 58.100 -0.214 0.000 1.230 60 Y CB -0.023 38.277 38.460 -0.266 0.000 1.144 60 Y HN 0.349 nan 8.280 nan 0.000 0.529 61 H N -1.170 117.936 119.070 0.061 0.000 2.797 61 H HA 0.320 4.842 4.556 -0.058 0.000 0.372 61 H C -0.341 175.007 175.328 0.034 0.000 1.168 61 H CA -1.313 54.754 56.048 0.032 0.000 1.163 61 H CB 1.174 30.956 29.762 0.034 0.000 1.778 61 H HN -0.224 nan 8.280 nan 0.000 0.551 62 K N 1.769 122.282 120.400 0.188 0.000 2.355 62 K HA 0.200 4.481 4.320 -0.066 0.000 0.270 62 K C -0.945 175.813 176.600 0.264 0.000 1.003 62 K CA 0.103 56.463 56.287 0.123 0.000 0.957 62 K CB 0.354 32.850 32.500 -0.006 0.000 0.939 62 K HN 0.474 nan 8.250 nan 0.000 0.482 63 L N 3.971 125.334 121.223 0.234 0.000 2.385 63 L HA 0.359 4.659 4.340 -0.066 0.000 0.273 63 L C -0.466 176.647 176.870 0.405 0.000 0.990 63 L CA -1.081 53.934 54.840 0.293 0.000 0.821 63 L CB 1.366 43.513 42.059 0.147 0.000 1.279 63 L HN 0.452 nan 8.230 nan 0.000 0.412 64 F N 3.307 123.440 119.950 0.305 0.000 2.404 64 F HA 0.254 4.740 4.527 -0.067 0.000 0.358 64 F C 0.154 176.040 175.800 0.144 0.000 1.120 64 F CA -0.465 57.712 58.000 0.295 0.000 1.144 64 F CB 0.631 39.743 39.000 0.188 0.000 1.133 64 F HN 0.354 nan 8.300 nan 0.000 0.495 65 D N 5.478 125.525 120.400 -0.589 0.000 2.454 65 D HA 0.281 4.881 4.640 -0.066 0.000 0.225 65 D C 0.863 176.601 176.300 -0.937 0.000 1.081 65 D CA 0.076 53.721 54.000 -0.592 0.000 0.864 65 D CB 1.793 42.434 40.800 -0.265 0.000 1.040 65 D HN 0.779 nan 8.370 nan 0.000 0.517 66 A N 2.819 125.034 122.820 -1.008 0.000 2.093 66 A HA -0.208 4.072 4.320 -0.066 0.000 0.222 66 A C 1.991 179.258 177.584 -0.529 0.000 1.162 66 A CA 2.032 53.478 52.037 -0.984 0.000 0.655 66 A CB -0.186 17.991 19.000 -1.372 0.000 0.805 66 A HN 0.529 nan 8.150 nan 0.000 0.461 67 S N -1.036 114.462 115.700 -0.337 0.000 2.524 67 S HA 0.030 4.460 4.470 -0.066 0.000 0.216 67 S C 0.521 175.066 174.600 -0.092 0.000 0.987 67 S CA 0.724 58.833 58.200 -0.151 0.000 0.909 67 S CB -0.258 62.875 63.200 -0.112 0.000 0.781 67 S HN 0.453 nan 8.310 nan 0.000 0.521 68 D N 1.541 121.866 120.400 -0.124 0.000 2.328 68 D HA 0.219 4.820 4.640 -0.066 0.000 0.221 68 D C 0.020 176.325 176.300 0.008 0.000 1.072 68 D CA 0.171 54.140 54.000 -0.051 0.000 0.850 68 D CB 0.511 41.278 40.800 -0.056 0.000 0.922 68 D HN 0.298 nan 8.370 nan 0.000 0.516 69 S N 0.048 115.760 115.700 0.019 0.000 2.532 69 S HA 0.208 4.639 4.470 -0.066 0.000 0.318 69 S C 1.160 175.867 174.600 0.179 0.000 1.083 69 S CA -0.666 57.622 58.200 0.146 0.000 1.131 69 S CB 0.396 63.749 63.200 0.256 0.000 0.973 69 S HN 0.118 nan 8.310 nan 0.000 0.468 70 S N 3.068 118.854 115.700 0.144 0.000 2.515 70 S HA -0.064 4.366 4.470 -0.066 0.000 0.231 70 S C 1.490 176.179 174.600 0.149 0.000 0.987 70 S CA 0.795 59.073 58.200 0.129 0.000 0.936 70 S CB -0.251 63.002 63.200 0.090 0.000 0.766 70 S HN 0.716 nan 8.310 nan 0.000 0.528 71 S N -0.169 115.642 115.700 0.186 0.000 2.503 71 S HA 0.173 4.604 4.470 -0.066 0.000 0.217 71 S C 0.464 175.202 174.600 0.229 0.000 0.999 71 S CA -0.641 57.666 58.200 0.178 0.000 0.914 71 S CB -0.811 62.486 63.200 0.163 0.000 0.782 71 S HN 0.635 nan 8.310 nan 0.000 0.520 72 Y N 3.323 123.733 120.300 0.184 0.000 2.805 72 Y HA 0.173 4.685 4.550 -0.065 0.000 0.337 72 Y C 0.017 176.013 175.900 0.160 0.000 1.252 72 Y CA 0.351 58.585 58.100 0.223 0.000 1.515 72 Y CB 0.364 38.980 38.460 0.261 0.000 1.305 72 Y HN -0.005 nan 8.280 nan 0.000 0.600 73 K N 5.533 125.568 120.400 -0.608 0.000 2.482 73 K HA 0.115 4.396 4.320 -0.066 0.000 0.251 73 K C -1.115 174.952 176.600 -0.889 0.000 0.936 73 K CA -0.952 54.943 56.287 -0.653 0.000 0.791 73 K CB 1.210 33.568 32.500 -0.237 0.000 1.213 73 K HN 0.774 nan 8.250 nan 0.000 0.428 74 H N 2.934 121.544 119.070 -0.767 0.000 2.771 74 H HA 0.099 4.615 4.556 -0.066 0.000 0.364 74 H C -0.715 174.525 175.328 -0.146 0.000 1.133 74 H CA 1.056 56.917 56.048 -0.311 0.000 1.423 74 H CB 1.101 30.822 29.762 -0.069 0.000 1.425 74 H HN 0.711 nan 8.280 nan 0.000 0.606 75 N N 1.377 119.646 118.700 -0.720 0.000 3.458 75 N HA 0.077 4.778 4.740 -0.066 0.000 0.228 75 N C 0.626 175.621 175.510 -0.858 0.000 1.248 75 N CA 0.641 53.305 53.050 -0.644 0.000 1.187 75 N CB 0.600 38.922 38.487 -0.274 0.000 1.130 75 N HN 0.829 nan 8.380 nan 0.000 0.812 76 G N 1.042 109.657 108.800 -0.307 0.000 2.163 76 G HA2 -0.185 3.735 3.960 -0.066 0.000 0.213 76 G HA3 -0.185 3.735 3.960 -0.066 0.000 0.213 76 G C -0.255 174.648 174.900 0.005 0.000 0.991 76 G CA 0.419 45.480 45.100 -0.066 0.000 0.653 76 G HN 0.443 nan 8.290 nan 0.000 0.518 77 T N 2.326 116.863 114.554 -0.029 0.000 2.871 77 T HA 0.377 4.687 4.350 -0.066 0.000 0.296 77 T C 0.316 175.036 174.700 0.033 0.000 0.998 77 T CA 0.428 62.523 62.100 -0.010 0.000 1.162 77 T CB 0.970 69.817 68.868 -0.034 0.000 0.947 77 T HN 0.430 nan 8.240 nan 0.000 0.536 78 E N 3.204 123.421 120.200 0.028 0.000 2.227 78 E HA 0.555 4.866 4.350 -0.066 0.000 0.282 78 E C -0.076 176.524 176.600 0.000 0.000 1.015 78 E CA -0.601 55.822 56.400 0.039 0.000 0.823 78 E CB 1.327 31.046 29.700 0.033 0.000 1.081 78 E HN 0.591 nan 8.360 nan 0.000 0.396 79 L N -0.848 120.364 121.223 -0.018 0.000 2.479 79 L HA 0.742 5.042 4.340 -0.066 0.000 0.255 79 L C -1.047 175.768 176.870 -0.092 0.000 1.026 79 L CA -0.680 54.128 54.840 -0.053 0.000 0.842 79 L CB 2.653 44.678 42.059 -0.055 0.000 1.444 79 L HN 0.238 nan 8.230 nan 0.000 0.409 80 T N 3.204 117.693 114.554 -0.108 0.000 3.011 80 T HA 0.550 4.861 4.350 -0.066 0.000 0.303 80 T C -1.143 173.447 174.700 -0.184 0.000 0.997 80 T CA -0.388 61.623 62.100 -0.147 0.000 1.007 80 T CB 1.456 70.260 68.868 -0.107 0.000 1.017 80 T HN 0.366 nan 8.240 nan 0.000 0.443 81 L N 3.937 124.997 121.223 -0.272 0.000 2.272 81 L HA 0.518 4.819 4.340 -0.066 0.000 0.289 81 L C 0.505 177.075 176.870 -0.500 0.000 1.032 81 L CA -0.373 54.226 54.840 -0.402 0.000 0.810 81 L CB 0.872 42.643 42.059 -0.481 0.000 1.205 81 L HN 0.531 nan 8.230 nan 0.000 0.422 82 R N 4.458 124.692 120.500 -0.442 0.000 2.246 82 R HA 0.502 4.803 4.340 -0.066 0.000 0.332 82 R C -1.170 174.911 176.300 -0.366 0.000 0.974 82 R CA -0.605 55.312 56.100 -0.304 0.000 0.837 82 R CB 0.779 30.996 30.300 -0.138 0.000 1.145 82 R HN 0.322 nan 8.270 nan 0.000 0.467 83 Y N -0.017 120.334 120.300 0.084 0.000 2.453 83 Y HA 0.144 4.656 4.550 -0.064 0.000 0.326 83 Y C 1.797 177.741 175.900 0.074 0.000 1.186 83 Y CA -0.820 57.341 58.100 0.101 0.000 1.200 83 Y CB 1.265 39.821 38.460 0.159 0.000 1.247 83 Y HN 0.536 nan 8.280 nan 0.000 0.482 84 S N -0.301 115.544 115.700 0.241 0.000 2.381 84 S HA -0.205 4.226 4.470 -0.066 0.000 0.230 84 S C 0.789 175.464 174.600 0.126 0.000 1.052 84 S CA 1.959 60.247 58.200 0.146 0.000 1.068 84 S CB -0.947 62.332 63.200 0.131 0.000 0.918 84 S HN 0.793 nan 8.310 nan 0.000 0.448 85 T N -0.249 114.389 114.554 0.140 0.000 2.853 85 T HA 0.612 4.922 4.350 -0.066 0.000 0.317 85 T C 0.160 174.905 174.700 0.075 0.000 1.059 85 T CA -0.103 62.023 62.100 0.042 0.000 0.954 85 T CB 0.478 69.317 68.868 -0.048 0.000 0.994 85 T HN 1.064 nan 8.240 nan 0.000 0.479 86 G N 2.462 111.317 108.800 0.091 0.000 3.190 86 G HA2 -0.007 3.914 3.960 -0.066 0.000 0.686 86 G HA3 -0.007 3.914 3.960 -0.066 0.000 0.686 86 G C -0.439 174.657 174.900 0.326 0.000 1.033 86 G CA -0.837 44.377 45.100 0.191 0.000 0.797 86 G HN 0.901 nan 8.290 nan 0.000 0.567 87 T N 2.237 116.906 114.554 0.192 0.000 2.749 87 T HA 0.595 4.906 4.350 -0.066 0.000 0.287 87 T C 0.494 175.213 174.700 0.032 0.000 0.970 87 T CA -0.443 61.700 62.100 0.072 0.000 0.980 87 T CB 1.789 70.656 68.868 -0.002 0.000 0.924 87 T HN 0.786 nan 8.240 nan 0.000 0.456 88 V N 3.611 123.464 119.914 -0.102 0.000 2.667 88 V HA 0.781 4.862 4.120 -0.066 0.000 0.308 88 V C -0.092 175.795 176.094 -0.345 0.000 1.048 88 V CA -0.576 61.536 62.300 -0.313 0.000 0.928 88 V CB 2.119 33.540 31.823 -0.670 0.000 1.004 88 V HN 1.095 nan 8.190 nan 0.000 0.444 89 S N 1.627 117.120 115.700 -0.345 0.000 2.618 89 S HA 1.007 5.438 4.470 -0.066 0.000 0.277 89 S C -0.255 174.186 174.600 -0.264 0.000 1.138 89 S CA -0.187 57.852 58.200 -0.267 0.000 0.844 89 S CB 2.203 65.312 63.200 -0.153 0.000 1.127 89 S HN 1.375 nan 8.310 nan 0.000 0.474 90 G N 0.061 108.752 108.800 -0.182 0.000 2.435 90 G HA2 0.597 4.517 3.960 -0.066 0.000 0.296 90 G HA3 0.597 4.517 3.960 -0.066 0.000 0.296 90 G C -1.678 173.201 174.900 -0.036 0.000 1.240 90 G CA -0.423 44.588 45.100 -0.149 0.000 0.872 90 G HN 1.171 nan 8.290 nan 0.000 0.480 91 F N -1.289 118.625 119.950 -0.061 0.000 2.679 91 F HA 0.912 5.400 4.527 -0.065 0.000 0.341 91 F C -0.792 174.957 175.800 -0.085 0.000 1.095 91 F CA -1.593 56.374 58.000 -0.056 0.000 1.004 91 F CB 1.249 40.238 39.000 -0.019 0.000 1.388 91 F HN 0.444 nan 8.300 nan 0.000 0.505 92 L N 1.248 122.541 121.223 0.117 0.000 2.331 92 L HA 0.738 5.039 4.340 -0.066 0.000 0.275 92 L C -0.712 176.110 176.870 -0.079 0.000 1.022 92 L CA -0.549 54.235 54.840 -0.094 0.000 0.812 92 L CB 2.064 44.071 42.059 -0.086 0.000 1.257 92 L HN 0.867 nan 8.230 nan 0.000 0.435 93 S N 1.286 116.782 115.700 -0.340 0.000 2.547 93 S HA 0.356 4.786 4.470 -0.066 0.000 0.270 93 S C -1.477 172.848 174.600 -0.458 0.000 1.150 93 S CA -0.712 57.303 58.200 -0.308 0.000 0.850 93 S CB 2.268 65.345 63.200 -0.205 0.000 1.118 93 S HN 0.575 nan 8.310 nan 0.000 0.461 94 Q N 1.431 121.122 119.800 -0.182 0.000 2.337 94 Q HA 0.644 4.945 4.340 -0.066 0.000 0.266 94 Q C -1.685 174.420 176.000 0.174 0.000 1.023 94 Q CA -0.411 55.382 55.803 -0.017 0.000 0.829 94 Q CB 1.585 30.296 28.738 -0.046 0.000 1.306 94 Q HN 0.741 nan 8.270 nan 0.000 0.449 95 D N 2.307 122.892 120.400 0.308 0.000 3.103 95 D HA 0.420 5.020 4.640 -0.066 0.000 0.337 95 D C -1.284 175.124 176.300 0.179 0.000 1.356 95 D CA -0.393 53.787 54.000 0.300 0.000 0.951 95 D CB 1.263 42.342 40.800 0.465 0.000 1.438 95 D HN 0.628 nan 8.370 nan 0.000 0.562 96 I N 2.030 122.676 120.570 0.127 0.000 2.382 96 I HA 0.413 4.543 4.170 -0.066 0.000 0.286 96 I C -0.230 175.896 176.117 0.014 0.000 1.002 96 I CA -0.640 60.700 61.300 0.068 0.000 1.135 96 I CB 1.600 39.644 38.000 0.074 0.000 1.288 96 I HN 0.188 nan 8.210 nan 0.000 0.448 97 I N 5.563 126.125 120.570 -0.013 0.000 2.354 97 I HA 0.277 4.408 4.170 -0.066 0.000 0.292 97 I C 0.427 176.539 176.117 -0.008 0.000 0.989 97 I CA -0.432 60.836 61.300 -0.053 0.000 1.188 97 I CB 1.920 39.856 38.000 -0.107 0.000 1.342 97 I HN 0.583 nan 8.210 nan 0.000 0.457 98 T N 3.751 118.307 114.554 0.004 0.000 2.909 98 T HA 0.694 5.005 4.350 -0.066 0.000 0.286 98 T C -0.264 174.458 174.700 0.037 0.000 1.002 98 T CA -0.690 61.424 62.100 0.024 0.000 1.074 98 T CB 1.762 70.649 68.868 0.032 0.000 0.984 98 T HN 0.340 nan 8.240 nan 0.000 0.495 99 V N 0.791 120.733 119.914 0.046 0.000 2.737 99 V HA 0.637 4.717 4.120 -0.066 0.000 0.298 99 V C 0.990 177.109 176.094 0.041 0.000 1.163 99 V CA -0.394 61.944 62.300 0.064 0.000 0.925 99 V CB 0.624 32.494 31.823 0.078 0.000 1.037 99 V HN 1.312 nan 8.190 nan 0.000 0.433 100 G N 3.972 112.790 108.800 0.028 0.000 4.430 100 G HA2 -0.125 3.795 3.960 -0.066 0.000 0.332 100 G HA3 -0.125 3.795 3.960 -0.066 0.000 0.332 100 G C 0.994 175.911 174.900 0.028 0.000 1.338 100 G CA 0.776 45.887 45.100 0.017 0.000 1.024 100 G HN 2.193 nan 8.290 nan 0.000 0.750 101 G N -0.543 108.274 108.800 0.029 0.000 3.873 101 G HA2 0.522 4.443 3.960 -0.066 0.000 0.232 101 G HA3 0.522 4.443 3.960 -0.066 0.000 0.232 101 G C 0.294 175.211 174.900 0.027 0.000 1.097 101 G CA 0.313 45.430 45.100 0.029 0.000 0.889 101 G HN 0.794 nan 8.290 nan 0.000 0.532 102 I N 2.378 122.965 120.570 0.028 0.000 2.496 102 I HA 0.254 4.385 4.170 -0.066 0.000 0.285 102 I C 0.080 176.211 176.117 0.023 0.000 1.080 102 I CA 0.181 61.495 61.300 0.023 0.000 1.404 102 I CB 1.357 39.372 38.000 0.024 0.000 1.403 102 I HN -0.156 nan 8.210 nan 0.000 0.539 103 T N 6.076 120.641 114.554 0.019 0.000 2.829 103 T HA 0.468 4.779 4.350 -0.066 0.000 0.282 103 T C -0.569 174.139 174.700 0.015 0.000 0.990 103 T CA -0.480 61.632 62.100 0.020 0.000 1.028 103 T CB 1.895 70.777 68.868 0.024 0.000 0.951 103 T HN 0.366 nan 8.240 nan 0.000 0.460 104 V N 3.932 123.856 119.914 0.016 0.000 2.610 104 V HA 0.367 4.448 4.120 -0.066 0.000 0.298 104 V C -0.269 175.839 176.094 0.025 0.000 1.067 104 V CA -0.629 61.679 62.300 0.013 0.000 0.894 104 V CB 1.920 33.748 31.823 0.008 0.000 1.015 104 V HN 0.999 nan 8.190 nan 0.000 0.432 105 T N 5.989 120.560 114.554 0.028 0.000 2.829 105 T HA 0.342 4.653 4.350 -0.066 0.000 0.293 105 T C -0.316 174.411 174.700 0.046 0.000 0.970 105 T CA 0.489 62.614 62.100 0.042 0.000 1.168 105 T CB 0.656 69.545 68.868 0.034 0.000 0.911 105 T HN 0.793 nan 8.240 nan 0.000 0.535 106 Q N 2.874 122.719 119.800 0.076 0.000 2.359 106 Q HA 0.494 4.795 4.340 -0.066 0.000 0.274 106 Q C -1.113 174.980 176.000 0.154 0.000 1.074 106 Q CA -0.794 55.065 55.803 0.093 0.000 0.810 106 Q CB 1.241 30.025 28.738 0.077 0.000 1.342 106 Q HN 0.438 nan 8.270 nan 0.000 0.427 107 M N 4.270 123.930 119.600 0.101 0.000 2.216 107 M HA 0.472 4.913 4.480 -0.066 0.000 0.356 107 M C -0.858 175.521 176.300 0.133 0.000 1.205 107 M CA -0.219 55.112 55.300 0.052 0.000 1.122 107 M CB -0.004 32.590 32.600 -0.010 0.000 1.571 107 M HN 0.681 nan 8.290 nan 0.000 0.464 108 F N -0.853 119.068 119.950 -0.048 0.000 2.654 108 F HA 0.760 5.248 4.527 -0.066 0.000 0.308 108 F C 0.066 175.825 175.800 -0.068 0.000 1.108 108 F CA -1.557 56.404 58.000 -0.066 0.000 0.957 108 F CB 0.669 39.584 39.000 -0.142 0.000 1.309 108 F HN 0.595 nan 8.300 nan 0.000 0.446 109 G N 1.697 110.513 108.800 0.026 0.000 2.334 109 G HA2 0.270 4.191 3.960 -0.066 0.000 0.261 109 G HA3 0.270 4.191 3.960 -0.066 0.000 0.261 109 G C -0.665 174.198 174.900 -0.061 0.000 1.257 109 G CA -0.444 44.597 45.100 -0.098 0.000 0.935 109 G HN 0.752 nan 8.290 nan 0.000 0.480 110 E N 1.607 121.550 120.200 -0.429 0.000 2.180 110 E HA 0.150 4.460 4.350 -0.066 0.000 0.283 110 E C -0.334 175.991 176.600 -0.458 0.000 1.061 110 E CA -0.232 55.927 56.400 -0.402 0.000 0.861 110 E CB 1.609 30.846 29.700 -0.771 0.000 1.056 110 E HN 0.150 nan 8.360 nan 0.000 0.407 111 V N 3.765 123.578 119.914 -0.168 0.000 2.432 111 V HA 0.039 4.119 4.120 -0.066 0.000 0.275 111 V C 1.284 177.258 176.094 -0.200 0.000 1.043 111 V CA 0.230 62.396 62.300 -0.225 0.000 0.925 111 V CB 1.384 33.051 31.823 -0.260 0.000 0.985 111 V HN 0.840 nan 8.190 nan 0.000 0.466 112 T N 0.763 115.183 114.554 -0.224 0.000 2.990 112 T HA 0.204 4.514 4.350 -0.066 0.000 0.250 112 T C 0.297 174.740 174.700 -0.430 0.000 1.041 112 T CA -0.026 61.974 62.100 -0.167 0.000 1.010 112 T CB 0.109 68.981 68.868 0.008 0.000 1.003 112 T HN 0.737 nan 8.240 nan 0.000 0.499 113 E N 2.079 121.946 120.200 -0.553 0.000 2.409 113 E HA 0.439 4.750 4.350 -0.066 0.000 0.259 113 E C -0.781 175.444 176.600 -0.625 0.000 0.932 113 E CA -0.860 54.968 56.400 -0.955 0.000 0.809 113 E CB 1.242 30.578 29.700 -0.608 0.000 1.341 113 E HN 0.492 nan 8.360 nan 0.000 0.405 114 M N 2.738 122.004 119.600 -0.558 0.000 2.085 114 M HA 0.481 4.922 4.480 -0.066 0.000 0.309 114 M C -2.833 173.538 176.300 0.118 0.000 0.947 114 M CA -1.894 53.245 55.300 -0.268 0.000 0.918 114 M CB 1.964 34.276 32.600 -0.480 0.000 1.504 114 M HN 0.083 nan 8.290 nan 0.000 0.420 115 P HA 0.045 nan 4.420 nan 0.000 0.270 115 P C 0.254 177.760 177.300 0.342 0.000 1.221 115 P CA 0.226 63.528 63.100 0.336 0.000 0.788 115 P CB 0.418 32.276 31.700 0.264 0.000 0.904 116 A N 2.155 125.117 122.820 0.237 0.000 1.968 116 A HA -0.007 4.274 4.320 -0.066 0.000 0.217 116 A C 1.194 178.836 177.584 0.096 0.000 1.169 116 A CA 1.022 53.167 52.037 0.180 0.000 0.638 116 A CB -0.426 18.652 19.000 0.130 0.000 0.812 116 A HN 0.448 nan 8.150 nan 0.000 0.446 117 L N 0.528 121.783 121.223 0.053 0.000 2.265 117 L HA 0.285 4.586 4.340 -0.066 0.000 0.288 117 L C -1.913 174.883 176.870 -0.124 0.000 1.058 117 L CA -1.129 53.677 54.840 -0.056 0.000 0.809 117 L CB 1.131 43.155 42.059 -0.058 0.000 1.179 117 L HN 0.142 nan 8.230 nan 0.000 0.429 118 P HA 0.093 nan 4.420 nan 0.000 0.267 118 P C 0.986 178.073 177.300 -0.355 0.000 1.289 118 P CA 0.279 63.122 63.100 -0.428 0.000 0.866 118 P CB 0.281 31.672 31.700 -0.516 0.000 1.309 119 F N -0.962 119.003 119.950 0.025 0.000 2.710 119 F HA 0.194 4.679 4.527 -0.069 0.000 0.298 119 F C 2.312 178.138 175.800 0.044 0.000 1.137 119 F CA 0.356 58.352 58.000 -0.005 0.000 1.444 119 F CB -0.907 38.101 39.000 0.013 0.000 1.111 119 F HN -0.174 nan 8.300 nan 0.000 0.580 120 M N 0.168 119.881 119.600 0.189 0.000 2.260 120 M HA -0.153 4.288 4.480 -0.066 0.000 0.261 120 M C 1.036 177.340 176.300 0.006 0.000 1.066 120 M CA 1.901 57.270 55.300 0.116 0.000 1.082 120 M CB -0.473 32.166 32.600 0.064 0.000 1.388 120 M HN 0.181 nan 8.290 nan 0.000 0.419 121 L N -0.432 120.776 121.223 -0.025 0.000 2.872 121 L HA 0.424 4.724 4.340 -0.066 0.000 0.245 121 L C 0.226 177.032 176.870 -0.106 0.000 1.211 121 L CA -0.754 54.047 54.840 -0.066 0.000 1.013 121 L CB -0.383 41.647 42.059 -0.047 0.000 1.326 121 L HN 0.143 nan 8.230 nan 0.000 0.525 122 A N -0.306 122.412 122.820 -0.170 0.000 2.306 122 A HA 0.439 4.720 4.320 -0.066 0.000 0.314 122 A C 0.822 178.137 177.584 -0.448 0.000 1.164 122 A CA -0.362 51.396 52.037 -0.465 0.000 0.822 122 A CB 0.747 19.175 19.000 -0.953 0.000 1.130 122 A HN 0.117 nan 8.150 nan 0.000 0.496 123 E N 0.836 120.727 120.200 -0.515 0.000 2.472 123 E HA 0.116 4.426 4.350 -0.066 0.000 0.196 123 E C -0.194 176.006 176.600 -0.666 0.000 1.033 123 E CA 0.271 56.346 56.400 -0.540 0.000 0.886 123 E CB -0.034 29.327 29.700 -0.565 0.000 0.944 123 E HN 0.671 nan 8.360 nan 0.000 0.492 124 F N -0.847 118.776 119.950 -0.545 0.000 2.403 124 F HA 0.462 4.957 4.527 -0.054 0.000 0.326 124 F C 1.094 176.754 175.800 -0.233 0.000 1.099 124 F CA -0.946 56.724 58.000 -0.549 0.000 1.036 124 F CB 0.440 39.140 39.000 -0.499 0.000 1.336 124 F HN -0.375 nan 8.300 nan 0.000 0.497 125 D N -0.627 119.745 120.400 -0.046 0.000 2.369 125 D HA 0.288 4.889 4.640 -0.066 0.000 0.231 125 D C 0.838 176.921 176.300 -0.361 0.000 0.967 125 D CA 1.079 54.990 54.000 -0.149 0.000 0.905 125 D CB 0.431 41.282 40.800 0.085 0.000 1.044 125 D HN 0.730 nan 8.370 nan 0.000 0.487 126 G N -0.379 108.169 108.800 -0.420 0.000 2.815 126 G HA2 0.517 4.438 3.960 -0.066 0.000 0.305 126 G HA3 0.517 4.438 3.960 -0.066 0.000 0.305 126 G C -1.682 172.607 174.900 -1.017 0.000 1.277 126 G CA -0.318 44.077 45.100 -1.175 0.000 0.795 126 G HN -0.040 nan 8.290 nan 0.000 0.528 127 V N -0.157 118.918 119.914 -1.399 0.000 2.638 127 V HA 0.552 4.633 4.120 -0.066 0.000 0.306 127 V C -0.657 175.076 176.094 -0.602 0.000 1.052 127 V CA -0.646 61.146 62.300 -0.847 0.000 0.885 127 V CB 1.863 33.355 31.823 -0.552 0.000 0.999 127 V HN 0.530 nan 8.190 nan 0.000 0.424 128 V N 3.842 123.446 119.914 -0.516 0.000 2.293 128 V HA 0.495 4.575 4.120 -0.066 0.000 0.275 128 V C 0.929 176.949 176.094 -0.123 0.000 1.021 128 V CA -0.373 61.736 62.300 -0.319 0.000 0.815 128 V CB 1.336 32.921 31.823 -0.397 0.000 1.025 128 V HN 1.009 nan 8.190 nan 0.000 0.448 129 G N 5.434 114.222 108.800 -0.020 0.000 2.340 129 G HA2 0.264 4.185 3.960 -0.066 0.000 0.245 129 G HA3 0.264 4.185 3.960 -0.066 0.000 0.245 129 G C 0.505 175.417 174.900 0.020 0.000 1.294 129 G CA -0.309 44.821 45.100 0.050 0.000 0.896 129 G HN 0.532 nan 8.290 nan 0.000 0.522 130 M N 2.950 122.542 119.600 -0.012 0.000 2.560 130 M HA 0.214 4.655 4.480 -0.066 0.000 0.297 130 M C 1.117 177.486 176.300 0.115 0.000 1.201 130 M CA -0.662 54.556 55.300 -0.138 0.000 0.973 130 M CB 0.220 32.562 32.600 -0.431 0.000 1.401 130 M HN 0.525 nan 8.290 nan 0.000 0.497 131 G N -0.240 108.680 108.800 0.199 0.000 2.568 131 G HA2 0.597 4.517 3.960 -0.066 0.000 0.293 131 G HA3 0.597 4.517 3.960 -0.066 0.000 0.293 131 G C -0.724 174.257 174.900 0.135 0.000 1.347 131 G CA -0.510 44.780 45.100 0.317 0.000 1.039 131 G HN 0.115 nan 8.290 nan 0.000 0.523 132 F N -1.061 118.896 119.950 0.012 0.000 2.403 132 F HA 0.315 4.803 4.527 -0.066 0.000 0.320 132 F C 1.734 177.542 175.800 0.014 0.000 1.176 132 F CA -0.394 57.589 58.000 -0.029 0.000 1.206 132 F CB 1.122 40.036 39.000 -0.143 0.000 1.235 132 F HN 0.264 nan 8.300 nan 0.000 0.565 133 I N 0.695 121.391 120.570 0.210 0.000 2.361 133 I HA -0.251 3.880 4.170 -0.066 0.000 0.251 133 I C 1.726 177.902 176.117 0.098 0.000 1.133 133 I CA 1.308 62.682 61.300 0.124 0.000 1.413 133 I CB -0.153 37.904 38.000 0.095 0.000 1.073 133 I HN 0.632 nan 8.210 nan 0.000 0.424 134 E N 0.388 120.649 120.200 0.101 0.000 2.273 134 E HA -0.256 4.055 4.350 -0.066 0.000 0.198 134 E C 1.685 178.311 176.600 0.044 0.000 1.002 134 E CA 1.024 57.450 56.400 0.043 0.000 0.828 134 E CB -0.121 29.570 29.700 -0.016 0.000 0.747 134 E HN 0.547 nan 8.360 nan 0.000 0.491 135 Q N -0.888 118.961 119.800 0.081 0.000 2.246 135 Q HA 0.322 4.623 4.340 -0.066 0.000 0.222 135 Q C 0.152 176.194 176.000 0.069 0.000 0.851 135 Q CA 0.313 56.160 55.803 0.074 0.000 0.945 135 Q CB 0.646 29.449 28.738 0.109 0.000 1.122 135 Q HN 0.185 nan 8.270 nan 0.000 0.508 136 A N 1.675 124.540 122.820 0.075 0.000 2.492 136 A HA 0.256 4.537 4.320 -0.066 0.000 0.254 136 A C 0.131 177.735 177.584 0.033 0.000 1.091 136 A CA -0.168 51.907 52.037 0.062 0.000 0.768 136 A CB -0.174 18.865 19.000 0.065 0.000 1.028 136 A HN 0.275 nan 8.150 nan 0.000 0.498 137 I N 2.401 122.983 120.570 0.019 0.000 2.471 137 I HA 0.298 4.429 4.170 -0.066 0.000 0.286 137 I C 1.456 177.570 176.117 -0.005 0.000 1.079 137 I CA 1.218 62.514 61.300 -0.006 0.000 1.398 137 I CB 0.696 38.675 38.000 -0.035 0.000 1.403 137 I HN 1.040 nan 8.210 nan 0.000 0.530 138 G N 5.632 114.427 108.800 -0.009 0.000 2.179 138 G HA2 -0.364 3.556 3.960 -0.066 0.000 0.257 138 G HA3 -0.364 3.556 3.960 -0.066 0.000 0.257 138 G C 0.811 175.710 174.900 -0.002 0.000 1.010 138 G CA 0.465 45.559 45.100 -0.009 0.000 0.736 138 G HN 0.805 nan 8.290 nan 0.000 0.513 139 R N -2.913 117.592 120.500 0.008 0.000 3.826 139 R HA -0.204 4.097 4.340 -0.066 0.000 0.295 139 R C 0.975 177.285 176.300 0.017 0.000 1.200 139 R CA 0.885 56.995 56.100 0.016 0.000 0.818 139 R CB -2.138 28.169 30.300 0.012 0.000 1.216 139 R HN 0.748 nan 8.270 nan 0.000 0.513 140 V N 1.578 121.500 119.914 0.015 0.000 2.584 140 V HA -0.096 3.985 4.120 -0.066 0.000 0.303 140 V C 1.231 177.342 176.094 0.030 0.000 1.035 140 V CA 0.979 63.288 62.300 0.015 0.000 1.172 140 V CB 0.992 32.824 31.823 0.016 0.000 0.896 140 V HN 0.177 nan 8.190 nan 0.000 0.486 141 T N 8.964 123.534 114.554 0.026 0.000 2.829 141 T HA 0.137 4.448 4.350 -0.066 0.000 0.293 141 T C -2.152 172.574 174.700 0.043 0.000 0.970 141 T CA -0.382 61.737 62.100 0.032 0.000 1.168 141 T CB 0.485 69.366 68.868 0.021 0.000 0.911 141 T HN 0.539 nan 8.240 nan 0.000 0.535 142 P HA 0.170 nan 4.420 nan 0.000 0.268 142 P C 1.109 178.447 177.300 0.064 0.000 1.204 142 P CA -0.287 62.853 63.100 0.066 0.000 0.768 142 P CB 0.484 32.231 31.700 0.078 0.000 0.842 143 I N 2.751 123.361 120.570 0.065 0.000 2.248 143 I HA -0.293 3.837 4.170 -0.066 0.000 0.248 143 I C 1.647 177.814 176.117 0.082 0.000 1.107 143 I CA 1.601 62.938 61.300 0.061 0.000 1.373 143 I CB -0.132 37.899 38.000 0.053 0.000 1.055 143 I HN 0.231 nan 8.210 nan 0.000 0.418 144 F N 1.951 121.867 119.950 -0.058 0.000 2.163 144 F HA -0.197 4.291 4.527 -0.065 0.000 0.297 144 F C 1.885 177.678 175.800 -0.011 0.000 1.094 144 F CA 2.000 59.962 58.000 -0.063 0.000 1.290 144 F CB -0.482 38.427 39.000 -0.151 0.000 1.017 144 F HN 0.149 nan 8.300 nan 0.000 0.483 145 D N -0.036 120.385 120.400 0.036 0.000 2.158 145 D HA -0.222 4.379 4.640 -0.066 0.000 0.197 145 D C 1.918 178.170 176.300 -0.081 0.000 0.995 145 D CA 1.394 55.374 54.000 -0.034 0.000 0.846 145 D CB -0.410 40.407 40.800 0.029 0.000 0.941 145 D HN 0.202 nan 8.370 nan 0.000 0.456 146 N N 0.089 118.759 118.700 -0.050 0.000 2.120 146 N HA -0.068 4.633 4.740 -0.066 0.000 0.188 146 N C 1.830 177.278 175.510 -0.103 0.000 1.024 146 N CA 0.597 53.615 53.050 -0.053 0.000 0.852 146 N CB -0.099 38.378 38.487 -0.016 0.000 1.003 146 N HN 0.284 nan 8.380 nan 0.000 0.424 147 I N 0.683 121.151 120.570 -0.171 0.000 2.353 147 I HA -0.153 3.978 4.170 -0.066 0.000 0.248 147 I C 2.000 177.957 176.117 -0.266 0.000 1.119 147 I CA 0.435 61.616 61.300 -0.200 0.000 1.417 147 I CB -0.126 37.759 38.000 -0.192 0.000 1.078 147 I HN 0.030 nan 8.210 nan 0.000 0.421 148 I N 0.403 120.721 120.570 -0.420 0.000 2.143 148 I HA -0.389 3.742 4.170 -0.066 0.000 0.245 148 I C 2.397 178.420 176.117 -0.157 0.000 1.068 148 I CA 1.553 62.660 61.300 -0.320 0.000 1.326 148 I CB -0.314 37.497 38.000 -0.315 0.000 1.028 148 I HN 0.155 nan 8.210 nan 0.000 0.412 149 S N -0.423 115.204 115.700 -0.120 0.000 2.555 149 S HA -0.113 4.318 4.470 -0.066 0.000 0.230 149 S C 1.475 176.044 174.600 -0.053 0.000 0.978 149 S CA 0.625 58.784 58.200 -0.068 0.000 0.934 149 S CB -0.130 63.041 63.200 -0.048 0.000 0.766 149 S HN 0.473 nan 8.310 nan 0.000 0.533 150 Q N 0.240 120.003 119.800 -0.062 0.000 2.322 150 Q HA 0.247 4.547 4.340 -0.066 0.000 0.203 150 Q C 1.283 177.260 176.000 -0.038 0.000 0.923 150 Q CA 0.137 55.916 55.803 -0.041 0.000 0.949 150 Q CB 0.026 28.743 28.738 -0.035 0.000 1.039 150 Q HN 0.482 nan 8.270 nan 0.000 0.496 151 G N 1.109 109.881 108.800 -0.047 0.000 2.380 151 G HA2 -0.339 3.582 3.960 -0.066 0.000 0.298 151 G HA3 -0.339 3.582 3.960 -0.066 0.000 0.298 151 G C 0.875 175.760 174.900 -0.026 0.000 0.989 151 G CA 0.778 45.856 45.100 -0.035 0.000 0.836 151 G HN 0.442 nan 8.290 nan 0.000 0.511 152 V N -2.911 116.983 119.914 -0.033 0.000 2.535 152 V HA 0.408 4.489 4.120 -0.066 0.000 0.246 152 V C 1.656 177.747 176.094 -0.004 0.000 1.045 152 V CA 1.061 63.351 62.300 -0.016 0.000 1.058 152 V CB -0.377 31.437 31.823 -0.014 0.000 0.689 152 V HN 0.349 nan 8.190 nan 0.000 0.461 153 L N 0.684 121.901 121.223 -0.010 0.000 2.418 153 L HA 0.340 4.641 4.340 -0.066 0.000 0.265 153 L C 1.760 178.650 176.870 0.034 0.000 1.143 153 L CA -0.140 54.715 54.840 0.026 0.000 0.809 153 L CB 0.393 42.481 42.059 0.049 0.000 1.124 153 L HN 0.030 nan 8.230 nan 0.000 0.456 154 K N 0.676 121.108 120.400 0.052 0.000 2.103 154 K HA -0.048 4.233 4.320 -0.066 0.000 0.207 154 K C -0.065 176.566 176.600 0.052 0.000 1.048 154 K CA 1.441 57.757 56.287 0.048 0.000 0.930 154 K CB 0.309 32.841 32.500 0.054 0.000 0.716 154 K HN 0.637 nan 8.250 nan 0.000 0.444 155 E N -0.331 119.917 120.200 0.080 0.000 2.392 155 E HA 0.088 4.399 4.350 -0.066 0.000 0.279 155 E C -1.727 174.967 176.600 0.157 0.000 0.964 155 E CA -0.563 55.889 56.400 0.088 0.000 0.777 155 E CB 1.723 31.466 29.700 0.071 0.000 1.249 155 E HN 0.021 nan 8.360 nan 0.000 0.449 156 D N 1.627 122.124 120.400 0.162 0.000 2.688 156 D HA 0.183 4.783 4.640 -0.066 0.000 0.228 156 D C -0.536 175.988 176.300 0.374 0.000 1.116 156 D CA 0.188 54.363 54.000 0.292 0.000 1.023 156 D CB 0.188 41.111 40.800 0.205 0.000 1.100 156 D HN 0.172 nan 8.370 nan 0.000 0.487 157 V N -1.486 118.659 119.914 0.385 0.000 3.087 157 V HA 0.849 4.929 4.120 -0.066 0.000 0.306 157 V C -1.150 175.045 176.094 0.168 0.000 1.187 157 V CA -1.314 61.069 62.300 0.139 0.000 0.999 157 V CB 1.678 33.495 31.823 -0.010 0.000 1.049 157 V HN 0.116 nan 8.190 nan 0.000 0.431 158 F N 0.510 120.382 119.950 -0.131 0.000 2.599 158 F HA 0.981 5.468 4.527 -0.066 0.000 0.311 158 F C -0.291 175.494 175.800 -0.024 0.000 1.076 158 F CA -0.728 57.156 58.000 -0.193 0.000 0.937 158 F CB 1.687 40.350 39.000 -0.562 0.000 1.282 158 F HN 0.605 nan 8.300 nan 0.000 0.460 159 S N 0.773 116.534 115.700 0.101 0.000 2.599 159 S HA 0.755 5.186 4.470 -0.066 0.000 0.294 159 S C -1.734 172.849 174.600 -0.029 0.000 1.094 159 S CA -0.664 57.593 58.200 0.096 0.000 0.931 159 S CB 1.919 65.245 63.200 0.209 0.000 1.093 159 S HN 0.503 nan 8.310 nan 0.000 0.488 160 F N 1.832 121.587 119.950 -0.324 0.000 2.493 160 F HA 0.521 5.008 4.527 -0.068 0.000 0.329 160 F C -0.784 174.644 175.800 -0.620 0.000 1.126 160 F CA -0.675 57.091 58.000 -0.389 0.000 0.937 160 F CB 1.471 40.256 39.000 -0.359 0.000 1.146 160 F HN 0.642 nan 8.300 nan 0.000 0.442 161 Y N 4.527 124.608 120.300 -0.364 0.000 2.350 161 Y HA 0.576 5.089 4.550 -0.063 0.000 0.338 161 Y C -2.121 173.846 175.900 0.111 0.000 0.961 161 Y CA -1.459 56.516 58.100 -0.209 0.000 1.100 161 Y CB 0.829 39.259 38.460 -0.051 0.000 1.179 161 Y HN 0.432 nan 8.280 nan 0.000 0.454 162 Y N 5.160 125.113 120.300 -0.578 0.000 2.328 162 Y HA 0.338 4.852 4.550 -0.061 0.000 0.333 162 Y C 0.047 175.695 175.900 -0.419 0.000 0.958 162 Y CA -1.532 56.219 58.100 -0.582 0.000 1.167 162 Y CB 1.230 39.333 38.460 -0.594 0.000 1.151 162 Y HN 0.675 nan 8.280 nan 0.000 0.470 163 N N 2.319 120.931 118.700 -0.148 0.000 2.463 163 N HA 0.317 5.018 4.740 -0.066 0.000 0.270 163 N C -0.376 175.190 175.510 0.093 0.000 1.205 163 N CA -0.518 52.537 53.050 0.009 0.000 0.974 163 N CB 0.922 39.410 38.487 0.002 0.000 1.197 163 N HN 0.553 nan 8.380 nan 0.000 0.504 164 R N 0.613 121.073 120.500 -0.065 0.000 2.390 164 R HA 0.075 4.375 4.340 -0.066 0.000 0.291 164 R C -0.555 175.727 176.300 -0.030 0.000 1.070 164 R CA -0.618 55.447 56.100 -0.059 0.000 1.014 164 R CB 0.272 30.460 30.300 -0.187 0.000 1.007 164 R HN 0.518 nan 8.270 nan 0.000 0.466 165 D N 1.834 122.223 120.400 -0.018 0.000 2.518 165 D HA -0.089 4.512 4.640 -0.066 0.000 0.270 165 D C -0.081 176.195 176.300 -0.040 0.000 1.338 165 D CA 0.784 54.749 54.000 -0.057 0.000 0.983 165 D CB 0.447 41.198 40.800 -0.082 0.000 1.126 165 D HN 0.297 nan 8.370 nan 0.000 0.543 172 L N 2.658 123.955 121.223 0.124 0.000 2.700 172 L HA 0.360 4.660 4.340 -0.066 0.000 0.272 172 L C 1.657 178.573 176.870 0.075 0.000 1.176 172 L CA 1.469 56.381 54.840 0.121 0.000 0.961 172 L CB -0.122 42.057 42.059 0.200 0.000 1.249 172 L HN 1.052 nan 8.230 nan 0.000 0.487 173 G N 3.198 112.005 108.800 0.012 0.000 2.448 173 G HA2 0.326 4.246 3.960 -0.066 0.000 0.218 173 G HA3 0.326 4.246 3.960 -0.066 0.000 0.218 173 G C 0.598 175.479 174.900 -0.031 0.000 1.135 173 G CA 0.667 45.745 45.100 -0.037 0.000 0.784 173 G HN 0.968 nan 8.290 nan 0.000 0.543 174 G N -1.946 106.828 108.800 -0.044 0.000 2.466 174 G HA2 0.507 4.427 3.960 -0.066 0.000 0.291 174 G HA3 0.507 4.427 3.960 -0.066 0.000 0.291 174 G C -2.089 172.804 174.900 -0.011 0.000 1.460 174 G CA -0.402 44.649 45.100 -0.082 0.000 0.791 174 G HN 0.307 nan 8.290 nan 0.000 0.505 175 Q N -0.158 119.647 119.800 0.009 0.000 2.352 175 Q HA 0.558 4.858 4.340 -0.066 0.000 0.270 175 Q C -1.981 173.951 176.000 -0.113 0.000 1.006 175 Q CA -0.805 55.003 55.803 0.008 0.000 0.880 175 Q CB 2.708 31.520 28.738 0.123 0.000 1.392 175 Q HN 0.894 nan 8.270 nan 0.000 0.401 176 I N 2.761 123.168 120.570 -0.273 0.000 2.509 176 I HA 0.573 4.704 4.170 -0.066 0.000 0.293 176 I C -1.497 174.478 176.117 -0.238 0.000 1.020 176 I CA -0.845 60.176 61.300 -0.465 0.000 1.088 176 I CB 1.863 39.249 38.000 -1.022 0.000 1.267 176 I HN 0.410 nan 8.210 nan 0.000 0.430 177 V N 7.781 127.633 119.914 -0.104 0.000 2.398 177 V HA 0.392 4.473 4.120 -0.066 0.000 0.286 177 V C -0.052 176.068 176.094 0.044 0.000 1.026 177 V CA -0.562 61.751 62.300 0.020 0.000 0.868 177 V CB 1.359 33.264 31.823 0.136 0.000 0.982 177 V HN 0.542 nan 8.190 nan 0.000 0.443 178 L N 4.564 125.833 121.223 0.077 0.000 2.272 178 L HA 0.777 5.078 4.340 -0.066 0.000 0.289 178 L C 1.157 178.181 176.870 0.256 0.000 1.032 178 L CA 0.109 55.085 54.840 0.226 0.000 0.810 178 L CB 1.077 43.307 42.059 0.285 0.000 1.205 178 L HN 0.903 nan 8.230 nan 0.000 0.422 179 G N 1.819 110.814 108.800 0.325 0.000 2.201 179 G HA2 0.012 3.933 3.960 -0.066 0.000 0.212 179 G HA3 0.012 3.933 3.960 -0.066 0.000 0.212 179 G C 0.211 175.202 174.900 0.152 0.000 0.994 179 G CA -0.177 45.057 45.100 0.224 0.000 0.644 179 G HN 1.220 nan 8.290 nan 0.000 0.508 180 G N -1.236 107.648 108.800 0.139 0.000 2.393 180 G HA2 0.801 4.721 3.960 -0.066 0.000 0.264 180 G HA3 0.801 4.721 3.960 -0.066 0.000 0.264 180 G C -0.383 174.592 174.900 0.124 0.000 1.221 180 G CA 0.988 46.149 45.100 0.102 0.000 0.912 180 G HN 1.828 nan 8.290 nan 0.000 0.483 181 S N -1.135 114.670 115.700 0.174 0.000 2.732 181 S HA 0.740 5.171 4.470 -0.066 0.000 0.293 181 S C -1.998 172.797 174.600 0.325 0.000 1.159 181 S CA -0.511 57.887 58.200 0.331 0.000 0.847 181 S CB 2.535 65.978 63.200 0.405 0.000 1.169 181 S HN 0.759 nan 8.310 nan 0.000 0.501 182 D N 0.993 121.632 120.400 0.397 0.000 2.471 182 D HA 0.459 5.060 4.640 -0.066 0.000 0.245 182 D C -1.774 174.435 176.300 -0.152 0.000 1.116 182 D CA -2.412 51.683 54.000 0.158 0.000 0.853 182 D CB 1.858 42.802 40.800 0.241 0.000 1.123 182 D HN 0.184 nan 8.370 nan 0.000 0.540 183 P HA -0.150 nan 4.420 nan 0.000 0.221 183 P C 0.864 177.727 177.300 -0.727 0.000 1.150 183 P CA 0.912 63.540 63.100 -0.786 0.000 0.800 183 P CB 0.182 31.623 31.700 -0.432 0.000 0.787 184 Q N -0.826 118.634 119.800 -0.567 0.000 2.500 184 Q HA -0.120 4.181 4.340 -0.066 0.000 0.213 184 Q C 0.792 176.381 176.000 -0.684 0.000 0.974 184 Q CA 1.279 56.716 55.803 -0.610 0.000 0.918 184 Q CB -0.935 27.450 28.738 -0.588 0.000 0.980 184 Q HN 0.504 nan 8.270 nan 0.000 0.505 185 H N -1.212 117.586 119.070 -0.454 0.000 3.058 185 H HA 0.221 4.738 4.556 -0.064 0.000 0.266 185 H C -0.816 174.258 175.328 -0.425 0.000 1.135 185 H CA -0.572 55.162 56.048 -0.524 0.000 1.174 185 H CB 0.616 30.017 29.762 -0.601 0.000 1.581 185 H HN 0.381 nan 8.280 nan 0.000 0.553 186 Y N -0.564 119.484 120.300 -0.421 0.000 2.615 186 Y HA 0.508 5.018 4.550 -0.066 0.000 0.341 186 Y C -1.226 174.458 175.900 -0.359 0.000 1.089 186 Y CA -1.539 56.305 58.100 -0.426 0.000 1.049 186 Y CB 1.361 39.406 38.460 -0.692 0.000 1.296 186 Y HN 0.009 nan 8.280 nan 0.000 0.470 187 E N 1.306 121.462 120.200 -0.073 0.000 2.277 187 E HA 0.658 4.969 4.350 -0.066 0.000 0.266 187 E C 0.142 176.721 176.600 -0.035 0.000 0.901 187 E CA -0.827 55.509 56.400 -0.106 0.000 0.782 187 E CB 2.171 31.800 29.700 -0.118 0.000 1.228 187 E HN 1.458 nan 8.360 nan 0.000 0.424 188 G N 2.139 110.897 108.800 -0.070 0.000 2.553 188 G HA2 -0.242 3.679 3.960 -0.066 0.000 0.242 188 G HA3 -0.242 3.679 3.960 -0.066 0.000 0.242 188 G C -0.755 174.091 174.900 -0.090 0.000 1.277 188 G CA -0.122 44.928 45.100 -0.083 0.000 0.910 188 G HN 0.722 nan 8.290 nan 0.000 0.576 189 N N -0.478 118.098 118.700 -0.206 0.000 2.362 189 N HA 0.642 5.343 4.740 -0.066 0.000 0.299 189 N C -0.458 174.766 175.510 -0.477 0.000 1.170 189 N CA -0.565 52.353 53.050 -0.220 0.000 0.825 189 N CB 1.157 39.563 38.487 -0.134 0.000 1.299 189 N HN 0.314 nan 8.380 nan 0.000 0.502 190 F N 0.558 120.290 119.950 -0.364 0.000 2.496 190 F HA 0.146 4.633 4.527 -0.066 0.000 0.344 190 F C 0.939 176.430 175.800 -0.514 0.000 1.155 190 F CA 0.424 58.097 58.000 -0.545 0.000 1.302 190 F CB 0.368 38.919 39.000 -0.749 0.000 1.159 190 F HN 0.260 nan 8.300 nan 0.000 0.595 191 H N 0.659 119.625 119.070 -0.173 0.000 2.667 191 H HA 0.398 4.915 4.556 -0.066 0.000 0.353 191 H C -1.387 173.816 175.328 -0.208 0.000 1.072 191 H CA -0.890 55.114 56.048 -0.072 0.000 1.214 191 H CB 1.475 31.271 29.762 0.057 0.000 1.600 191 H HN 0.468 nan 8.280 nan 0.000 0.527 192 Y N 1.887 122.286 120.300 0.165 0.000 2.487 192 Y HA 0.477 4.987 4.550 -0.066 0.000 0.337 192 Y C -0.455 175.455 175.900 0.017 0.000 1.076 192 Y CA -0.924 57.184 58.100 0.013 0.000 1.115 192 Y CB 1.349 39.796 38.460 -0.022 0.000 1.235 192 Y HN 0.376 nan 8.280 nan 0.000 0.468 193 I N 1.445 122.087 120.570 0.120 0.000 2.545 193 I HA 0.270 4.401 4.170 -0.066 0.000 0.292 193 I C -0.608 175.553 176.117 0.072 0.000 1.040 193 I CA -0.641 60.711 61.300 0.087 0.000 1.068 193 I CB 1.728 39.772 38.000 0.072 0.000 1.251 193 I HN 0.556 nan 8.210 nan 0.000 0.424 194 N N 4.927 123.667 118.700 0.066 0.000 2.530 194 N HA 0.358 5.058 4.740 -0.066 0.000 0.273 194 N C -0.603 174.940 175.510 0.055 0.000 1.173 194 N CA -0.706 52.377 53.050 0.054 0.000 0.967 194 N CB 0.742 39.250 38.487 0.035 0.000 1.109 194 N HN 0.381 nan 8.380 nan 0.000 0.453 195 L N 2.389 123.649 121.223 0.063 0.000 2.516 195 L HA -0.096 4.205 4.340 -0.066 0.000 0.288 195 L C 1.688 178.559 176.870 0.002 0.000 1.246 195 L CA 0.340 55.206 54.840 0.044 0.000 0.844 195 L CB 0.390 42.453 42.059 0.007 0.000 1.106 195 L HN 0.673 nan 8.230 nan 0.000 0.509 196 I N 1.094 121.658 120.570 -0.008 0.000 2.193 196 I HA -0.175 3.955 4.170 -0.066 0.000 0.240 196 I C 0.936 177.020 176.117 -0.055 0.000 1.084 196 I CA 1.407 62.696 61.300 -0.018 0.000 1.365 196 I CB 0.077 38.075 38.000 -0.002 0.000 1.064 196 I HN 0.674 nan 8.210 nan 0.000 0.410 197 K N -1.257 119.079 120.400 -0.107 0.000 2.466 197 K HA 0.423 4.704 4.320 -0.066 0.000 0.260 197 K C -0.537 175.876 176.600 -0.311 0.000 1.011 197 K CA -0.767 55.424 56.287 -0.160 0.000 0.871 197 K CB 1.266 33.680 32.500 -0.143 0.000 1.404 197 K HN -0.328 nan 8.250 nan 0.000 0.450 198 T N -0.555 113.782 114.554 -0.362 0.000 2.898 198 T HA 0.398 4.709 4.350 -0.066 0.000 0.301 198 T C 1.012 175.203 174.700 -0.849 0.000 1.049 198 T CA 1.572 63.258 62.100 -0.689 0.000 1.095 198 T CB 0.385 69.035 68.868 -0.364 0.000 0.976 198 T HN 0.928 nan 8.240 nan 0.000 0.539 199 G N 1.265 109.102 108.800 -1.605 0.000 2.376 199 G HA2 -0.133 3.787 3.960 -0.066 0.000 0.208 199 G HA3 -0.133 3.787 3.960 -0.066 0.000 0.208 199 G C 0.009 174.490 174.900 -0.698 0.000 1.032 199 G CA 0.094 44.667 45.100 -0.878 0.000 0.641 199 G HN 1.233 nan 8.290 nan 0.000 0.503 200 V N 0.110 119.582 119.914 -0.737 0.000 2.888 200 V HA 0.721 4.802 4.120 -0.066 0.000 0.309 200 V C -1.032 175.023 176.094 -0.065 0.000 1.114 200 V CA -1.036 61.153 62.300 -0.184 0.000 0.940 200 V CB 1.617 33.416 31.823 -0.040 0.000 1.021 200 V HN 0.474 nan 8.190 nan 0.000 0.426 201 W N 4.847 126.330 121.300 0.305 0.000 1.395 201 W HA 0.427 5.048 4.660 -0.065 0.000 0.451 201 W C 0.552 177.175 176.519 0.173 0.000 0.619 201 W CA 0.005 57.544 57.345 0.325 0.000 2.212 201 W CB 0.139 29.818 29.460 0.365 0.000 1.537 201 W HN 0.600 nan 8.180 nan 0.000 0.275 202 Q N 2.335 122.294 119.800 0.264 0.000 2.375 202 Q HA 0.622 4.923 4.340 -0.066 0.000 0.271 202 Q C -0.589 175.476 176.000 0.108 0.000 1.074 202 Q CA -0.795 55.106 55.803 0.163 0.000 0.808 202 Q CB 2.007 30.808 28.738 0.105 0.000 1.327 202 Q HN 0.420 nan 8.270 nan 0.000 0.441 203 I N -1.030 119.594 120.570 0.091 0.000 3.145 203 I HA 0.574 4.705 4.170 -0.066 0.000 0.313 203 I C -0.955 175.195 176.117 0.055 0.000 1.122 203 I CA -1.228 60.113 61.300 0.067 0.000 0.987 203 I CB 2.097 40.137 38.000 0.066 0.000 1.236 203 I HN 0.530 nan 8.210 nan 0.000 0.453 204 Q N 2.283 122.114 119.800 0.053 0.000 2.259 204 Q HA 0.558 4.859 4.340 -0.066 0.000 0.246 204 Q C -0.996 175.035 176.000 0.053 0.000 0.920 204 Q CA -0.421 55.415 55.803 0.056 0.000 0.895 204 Q CB 1.559 30.331 28.738 0.057 0.000 1.220 204 Q HN 0.753 nan 8.270 nan 0.000 0.439 205 M N 3.662 123.291 119.600 0.049 0.000 2.022 205 M HA 0.351 4.792 4.480 -0.066 0.000 0.298 205 M C -0.973 175.360 176.300 0.055 0.000 0.909 205 M CA -0.191 55.130 55.300 0.036 0.000 0.914 205 M CB 0.884 33.447 32.600 -0.062 0.000 1.486 205 M HN 0.609 nan 8.290 nan 0.000 0.415 206 K N 3.264 123.737 120.400 0.122 0.000 2.836 206 K HA 0.413 4.694 4.320 -0.066 0.000 0.236 206 K C -0.082 176.484 176.600 -0.056 0.000 1.015 206 K CA 0.280 56.587 56.287 0.034 0.000 1.194 206 K CB -0.084 32.422 32.500 0.009 0.000 1.002 206 K HN 0.910 nan 8.250 nan 0.000 0.479 207 G N -0.749 108.034 108.800 -0.028 0.000 2.335 207 G HA2 -0.044 3.877 3.960 -0.066 0.000 0.592 207 G HA3 -0.044 3.877 3.960 -0.066 0.000 0.592 207 G C -1.460 173.362 174.900 -0.129 0.000 1.442 207 G CA -1.180 43.873 45.100 -0.078 0.000 0.976 207 G HN -0.043 nan 8.290 nan 0.000 0.652 208 V N 0.458 120.254 119.914 -0.196 0.000 2.581 208 V HA 0.804 4.885 4.120 -0.066 0.000 0.303 208 V C 0.421 176.362 176.094 -0.255 0.000 1.041 208 V CA -0.675 61.417 62.300 -0.346 0.000 0.907 208 V CB 1.958 33.510 31.823 -0.451 0.000 0.994 208 V HN 0.931 nan 8.190 nan 0.000 0.442 209 S N 2.522 118.039 115.700 -0.305 0.000 2.478 209 S HA 0.654 5.084 4.470 -0.066 0.000 0.312 209 S C -0.495 173.977 174.600 -0.214 0.000 1.094 209 S CA -0.474 57.606 58.200 -0.199 0.000 1.081 209 S CB 1.684 64.800 63.200 -0.139 0.000 1.007 209 S HN 0.459 nan 8.310 nan 0.000 0.475 210 V N 3.384 123.212 119.914 -0.144 0.000 2.483 210 V HA 0.763 4.843 4.120 -0.066 0.000 0.295 210 V C 1.073 177.127 176.094 -0.066 0.000 1.035 210 V CA 0.407 62.640 62.300 -0.111 0.000 0.896 210 V CB 0.725 32.495 31.823 -0.089 0.000 0.986 210 V HN 1.192 nan 8.190 nan 0.000 0.447 211 G N 4.375 113.149 108.800 -0.042 0.000 2.596 211 G HA2 -0.334 3.586 3.960 -0.066 0.000 0.295 211 G HA3 -0.334 3.586 3.960 -0.066 0.000 0.295 211 G C 1.124 176.007 174.900 -0.029 0.000 1.240 211 G CA 0.727 45.814 45.100 -0.022 0.000 0.985 211 G HN 0.945 nan 8.290 nan 0.000 0.555 212 S N -0.374 115.311 115.700 -0.024 0.000 2.456 212 S HA 0.277 4.708 4.470 -0.066 0.000 0.224 212 S C 1.525 176.106 174.600 -0.031 0.000 1.035 212 S CA 1.253 59.439 58.200 -0.024 0.000 0.940 212 S CB -0.434 62.757 63.200 -0.015 0.000 0.799 212 S HN 1.900 nan 8.310 nan 0.000 0.508 213 S N 2.261 117.942 115.700 -0.033 0.000 2.439 213 S HA 0.351 4.782 4.470 -0.066 0.000 0.282 213 S C -0.030 174.540 174.600 -0.050 0.000 1.170 213 S CA -0.486 57.693 58.200 -0.036 0.000 1.054 213 S CB 0.514 63.697 63.200 -0.028 0.000 0.956 213 S HN 0.261 nan 8.310 nan 0.000 0.490 214 T N 5.079 119.599 114.554 -0.058 0.000 2.777 214 T HA -0.036 4.274 4.350 -0.066 0.000 0.273 214 T C 0.758 175.423 174.700 -0.058 0.000 1.016 214 T CA 0.197 62.254 62.100 -0.071 0.000 1.156 214 T CB 0.037 68.859 68.868 -0.075 0.000 1.019 214 T HN 0.750 nan 8.240 nan 0.000 0.503 215 L N 2.143 123.328 121.223 -0.064 0.000 2.854 215 L HA 0.413 4.713 4.340 -0.066 0.000 0.249 215 L C -0.202 176.658 176.870 -0.017 0.000 1.091 215 L CA 0.517 55.333 54.840 -0.040 0.000 0.935 215 L CB 0.385 42.417 42.059 -0.044 0.000 1.367 215 L HN 0.486 nan 8.230 nan 0.000 0.524 216 L N -1.611 119.600 121.223 -0.021 0.000 2.257 216 L HA 0.380 4.680 4.340 -0.066 0.000 0.257 216 L C 0.684 177.576 176.870 0.038 0.000 1.033 216 L CA -0.196 54.669 54.840 0.042 0.000 0.835 216 L CB 1.630 43.763 42.059 0.122 0.000 1.398 216 L HN 0.110 nan 8.230 nan 0.000 0.429 217 c N 0.559 119.231 118.600 0.120 0.000 3.886 217 c HA -0.157 4.373 4.570 -0.066 0.000 0.295 217 c C 1.497 175.610 174.090 0.037 0.000 1.411 217 c CA 0.872 57.274 56.329 0.121 0.000 2.059 217 c CB -1.874 40.718 42.510 0.136 0.000 1.329 217 c HN 0.960 nan 8.230 nan 0.000 0.670 218 E N -0.203 120.012 120.200 0.025 0.000 2.318 218 E HA -0.004 4.307 4.350 -0.066 0.000 0.193 218 E C 1.329 177.924 176.600 -0.008 0.000 0.998 218 E CA 1.050 57.445 56.400 -0.009 0.000 0.859 218 E CB 0.061 29.753 29.700 -0.013 0.000 0.812 218 E HN 0.731 nan 8.360 nan 0.000 0.492 219 D N 0.126 120.534 120.400 0.014 0.000 2.328 219 D HA 0.155 4.755 4.640 -0.066 0.000 0.221 219 D C 0.668 176.982 176.300 0.023 0.000 1.072 219 D CA 0.660 54.669 54.000 0.014 0.000 0.850 219 D CB 0.540 41.352 40.800 0.020 0.000 0.922 219 D HN 0.192 nan 8.370 nan 0.000 0.516 220 G N 0.057 108.874 108.800 0.029 0.000 2.685 220 G HA2 0.008 3.929 3.960 -0.066 0.000 0.387 220 G HA3 0.008 3.929 3.960 -0.066 0.000 0.387 220 G C -0.085 174.864 174.900 0.082 0.000 1.324 220 G CA -0.722 44.404 45.100 0.043 0.000 0.878 220 G HN 0.719 nan 8.290 nan 0.000 0.527 221 c N -2.619 116.038 118.600 0.095 0.000 3.180 221 c HA 0.718 5.249 4.570 -0.066 0.000 0.334 221 c C -0.745 173.428 174.090 0.137 0.000 1.399 221 c CA -0.871 55.548 56.329 0.150 0.000 1.185 221 c CB 0.415 43.091 42.510 0.277 0.000 1.498 221 c HN 1.445 nan 8.230 nan 0.000 0.426 222 L N 1.471 122.809 121.223 0.192 0.000 2.334 222 L HA 0.790 5.090 4.340 -0.066 0.000 0.273 222 L C 0.230 177.213 176.870 0.189 0.000 1.013 222 L CA -0.371 54.559 54.840 0.149 0.000 0.816 222 L CB 1.717 43.849 42.059 0.120 0.000 1.278 222 L HN 1.119 nan 8.230 nan 0.000 0.431 223 A N 3.121 126.004 122.820 0.105 0.000 2.410 223 A HA 0.586 4.867 4.320 -0.066 0.000 0.289 223 A C -1.111 176.511 177.584 0.062 0.000 1.200 223 A CA -0.462 51.612 52.037 0.062 0.000 0.751 223 A CB 1.077 20.027 19.000 -0.084 0.000 1.161 223 A HN 0.546 nan 8.150 nan 0.000 0.459 224 L N 3.567 124.848 121.223 0.096 0.000 2.360 224 L HA 0.416 4.717 4.340 -0.066 0.000 0.276 224 L C -0.268 176.651 176.870 0.081 0.000 1.121 224 L CA 0.320 55.233 54.840 0.122 0.000 0.845 224 L CB 1.201 43.339 42.059 0.132 0.000 1.143 224 L HN 0.420 nan 8.230 nan 0.000 0.452 225 V N 4.909 124.908 119.914 0.142 0.000 2.322 225 V HA 0.210 4.291 4.120 -0.066 0.000 0.258 225 V C -0.297 175.882 176.094 0.142 0.000 1.074 225 V CA -0.510 61.854 62.300 0.107 0.000 0.909 225 V CB 0.548 32.440 31.823 0.115 0.000 1.090 225 V HN 0.684 nan 8.190 nan 0.000 0.486 226 D N 3.423 123.867 120.400 0.073 0.000 2.412 226 D HA 0.216 4.817 4.640 -0.066 0.000 0.224 226 D C 1.407 177.699 176.300 -0.013 0.000 1.093 226 D CA -0.177 53.852 54.000 0.049 0.000 0.850 226 D CB 1.720 42.576 40.800 0.093 0.000 1.046 226 D HN 0.586 nan 8.370 nan 0.000 0.507 227 T N -0.159 114.290 114.554 -0.176 0.000 3.118 227 T HA 0.086 4.396 4.350 -0.066 0.000 0.260 227 T C 1.554 176.258 174.700 0.006 0.000 1.139 227 T CA 0.354 62.290 62.100 -0.273 0.000 1.085 227 T CB 0.227 68.522 68.868 -0.956 0.000 0.934 227 T HN 0.304 nan 8.240 nan 0.000 0.518 228 G N 0.344 109.152 108.800 0.013 0.000 3.126 228 G HA2 0.555 4.476 3.960 -0.066 0.000 0.224 228 G HA3 0.555 4.476 3.960 -0.066 0.000 0.224 228 G C 0.382 175.324 174.900 0.070 0.000 1.142 228 G CA 0.023 45.147 45.100 0.039 0.000 0.759 228 G HN 0.762 nan 8.290 nan 0.000 0.550 229 A N 0.234 123.120 122.820 0.111 0.000 2.288 229 A HA 0.651 4.931 4.320 -0.066 0.000 0.320 229 A C 1.183 178.872 177.584 0.174 0.000 1.217 229 A CA -0.195 51.922 52.037 0.134 0.000 0.840 229 A CB 1.271 20.370 19.000 0.164 0.000 1.179 229 A HN 0.062 nan 8.150 nan 0.000 0.504 230 S N 1.098 116.856 115.700 0.096 0.000 2.423 230 S HA 0.015 4.446 4.470 -0.066 0.000 0.231 230 S C 0.276 175.082 174.600 0.343 0.000 1.014 230 S CA 1.218 59.485 58.200 0.112 0.000 0.965 230 S CB -0.285 62.797 63.200 -0.197 0.000 0.785 230 S HN 0.697 nan 8.310 nan 0.000 0.495 231 Y N -0.020 120.411 120.300 0.218 0.000 2.675 231 Y HA 0.558 5.068 4.550 -0.066 0.000 0.328 231 Y C 0.340 176.393 175.900 0.254 0.000 1.092 231 Y CA -2.689 55.551 58.100 0.233 0.000 1.190 231 Y CB 0.187 38.784 38.460 0.228 0.000 1.350 231 Y HN -0.086 nan 8.280 nan 0.000 0.525 232 I N 1.653 122.479 120.570 0.427 0.000 2.395 232 I HA 0.291 4.421 4.170 -0.066 0.000 0.289 232 I C -0.104 176.237 176.117 0.373 0.000 1.023 232 I CA -0.269 61.223 61.300 0.320 0.000 1.350 232 I CB 0.905 39.057 38.000 0.254 0.000 1.409 232 I HN 0.529 nan 8.210 nan 0.000 0.507 233 S N 4.016 119.886 115.700 0.284 0.000 2.566 233 S HA 0.919 5.349 4.470 -0.066 0.000 0.298 233 S C -0.344 174.264 174.600 0.014 0.000 1.083 233 S CA -0.684 57.591 58.200 0.124 0.000 0.978 233 S CB 2.312 65.519 63.200 0.012 0.000 1.073 233 S HN 0.821 nan 8.310 nan 0.000 0.491 234 G N 0.557 109.181 108.800 -0.292 0.000 3.022 234 G HA2 0.635 4.555 3.960 -0.066 0.000 0.284 234 G HA3 0.635 4.555 3.960 -0.066 0.000 0.284 234 G C -0.494 174.077 174.900 -0.549 0.000 1.375 234 G CA -0.526 44.082 45.100 -0.820 0.000 0.902 234 G HN 1.322 nan 8.290 nan 0.000 0.538 235 S N -0.658 114.673 115.700 -0.614 0.000 2.560 235 S HA 0.186 4.616 4.470 -0.066 0.000 0.284 235 S C 1.543 175.997 174.600 -0.243 0.000 1.327 235 S CA 0.720 58.724 58.200 -0.328 0.000 1.055 235 S CB 0.943 63.987 63.200 -0.259 0.000 0.868 235 S HN 0.677 nan 8.310 nan 0.000 0.506 236 T N 2.612 117.088 114.554 -0.130 0.000 2.649 236 T HA -0.244 4.067 4.350 -0.066 0.000 0.268 236 T C 2.036 176.708 174.700 -0.046 0.000 1.036 236 T CA 1.948 64.017 62.100 -0.051 0.000 1.157 236 T CB -0.959 67.902 68.868 -0.012 0.000 0.861 236 T HN 0.770 nan 8.240 nan 0.000 0.445 237 S N 1.023 116.685 115.700 -0.062 0.000 2.369 237 S HA -0.219 4.211 4.470 -0.066 0.000 0.225 237 S C 2.345 176.907 174.600 -0.063 0.000 1.043 237 S CA 2.121 60.292 58.200 -0.047 0.000 1.074 237 S CB -0.742 62.431 63.200 -0.044 0.000 0.962 237 S HN 0.582 nan 8.310 nan 0.000 0.433 238 S N 1.674 117.292 115.700 -0.136 0.000 2.359 238 S HA -0.061 4.369 4.470 -0.066 0.000 0.224 238 S C 1.871 176.411 174.600 -0.100 0.000 1.035 238 S CA 1.494 59.618 58.200 -0.126 0.000 1.018 238 S CB -0.513 62.452 63.200 -0.393 0.000 0.876 238 S HN 0.489 nan 8.310 nan 0.000 0.448 239 I N 1.965 122.436 120.570 -0.165 0.000 2.315 239 I HA -0.087 4.044 4.170 -0.066 0.000 0.248 239 I C 2.383 178.417 176.117 -0.138 0.000 1.117 239 I CA 1.019 62.235 61.300 -0.139 0.000 1.404 239 I CB -1.556 36.379 38.000 -0.110 0.000 1.071 239 I HN 0.359 nan 8.210 nan 0.000 0.419 240 E N 0.869 121.052 120.200 -0.029 0.000 2.033 240 E HA -0.248 4.063 4.350 -0.066 0.000 0.199 240 E C 2.207 178.799 176.600 -0.013 0.000 1.011 240 E CA 1.373 57.789 56.400 0.027 0.000 0.815 240 E CB -0.045 29.686 29.700 0.052 0.000 0.755 240 E HN 0.260 nan 8.360 nan 0.000 0.451 241 K N 0.676 121.071 120.400 -0.009 0.000 1.988 241 K HA -0.219 4.061 4.320 -0.066 0.000 0.221 241 K C 2.350 178.939 176.600 -0.018 0.000 1.053 241 K CA 1.240 57.527 56.287 0.001 0.000 0.959 241 K CB -0.918 31.597 32.500 0.025 0.000 0.728 241 K HN 0.130 nan 8.250 nan 0.000 0.447 242 L N 0.895 122.106 121.223 -0.019 0.000 2.081 242 L HA -0.206 4.095 4.340 -0.066 0.000 0.212 242 L C 2.375 179.186 176.870 -0.099 0.000 1.080 242 L CA 1.511 56.328 54.840 -0.038 0.000 0.754 242 L CB -0.160 41.906 42.059 0.012 0.000 0.893 242 L HN 0.189 nan 8.230 nan 0.000 0.433 243 M N -1.127 118.368 119.600 -0.176 0.000 2.123 243 M HA -0.135 4.305 4.480 -0.066 0.000 0.263 243 M C 2.179 178.432 176.300 -0.078 0.000 1.069 243 M CA 1.235 56.403 55.300 -0.220 0.000 1.133 243 M CB -1.281 30.969 32.600 -0.582 0.000 1.356 243 M HN 0.311 nan 8.290 nan 0.000 0.415 244 E N 0.848 121.026 120.200 -0.037 0.000 2.132 244 E HA -0.250 4.061 4.350 -0.066 0.000 0.218 244 E C 1.748 178.349 176.600 0.001 0.000 1.058 244 E CA 2.355 58.760 56.400 0.007 0.000 0.882 244 E CB -0.161 29.545 29.700 0.010 0.000 0.774 244 E HN 0.471 nan 8.360 nan 0.000 0.467 245 A N -0.023 122.789 122.820 -0.013 0.000 2.168 245 A HA -0.016 4.265 4.320 -0.066 0.000 0.215 245 A C 2.363 179.944 177.584 -0.005 0.000 1.152 245 A CA 0.610 52.641 52.037 -0.010 0.000 0.716 245 A CB -0.243 18.745 19.000 -0.019 0.000 0.794 245 A HN 0.273 nan 8.150 nan 0.000 0.465 246 L N -2.343 118.875 121.223 -0.008 0.000 2.249 246 L HA 0.195 4.496 4.340 -0.066 0.000 0.207 246 L C 2.015 178.909 176.870 0.040 0.000 1.090 246 L CA 0.956 55.809 54.840 0.021 0.000 0.802 246 L CB -0.042 42.029 42.059 0.020 0.000 0.947 246 L HN 0.548 nan 8.230 nan 0.000 0.453 247 G N -0.683 108.137 108.800 0.034 0.000 2.316 247 G HA2 -0.206 3.715 3.960 -0.066 0.000 0.203 247 G HA3 -0.206 3.715 3.960 -0.066 0.000 0.203 247 G C 0.475 175.412 174.900 0.063 0.000 0.999 247 G CA -0.133 44.994 45.100 0.044 0.000 0.649 247 G HN 0.449 nan 8.290 nan 0.000 0.489 248 A N 0.550 123.416 122.820 0.077 0.000 2.448 248 A HA 0.626 4.906 4.320 -0.066 0.000 0.239 248 A C 0.614 178.312 177.584 0.190 0.000 1.080 248 A CA 1.502 53.616 52.037 0.129 0.000 0.779 248 A CB 0.239 19.327 19.000 0.147 0.000 1.026 248 A HN 1.465 nan 8.150 nan 0.000 0.499 249 K N 0.255 120.776 120.400 0.201 0.000 2.261 249 K HA 0.751 5.032 4.320 -0.066 0.000 0.242 249 K C -0.961 175.703 176.600 0.106 0.000 1.083 249 K CA -0.962 55.430 56.287 0.175 0.000 0.880 249 K CB 0.991 33.539 32.500 0.081 0.000 1.353 249 K HN 0.384 nan 8.250 nan 0.000 0.486 250 K N 0.306 120.673 120.400 -0.055 0.000 2.110 250 K HA 0.396 4.677 4.320 -0.066 0.000 0.263 250 K C -0.345 176.163 176.600 -0.152 0.000 0.975 250 K CA -0.641 55.499 56.287 -0.245 0.000 0.895 250 K CB 1.572 33.879 32.500 -0.322 0.000 1.060 250 K HN 0.374 nan 8.250 nan 0.000 0.448 251 R N 1.307 121.700 120.500 -0.178 0.000 3.112 251 R HA 0.373 4.673 4.340 -0.066 0.000 0.227 251 R C 1.151 177.294 176.300 -0.262 0.000 1.519 251 R CA -0.741 55.254 56.100 -0.175 0.000 1.051 251 R CB 0.240 30.465 30.300 -0.124 0.000 1.652 251 R HN 0.368 nan 8.270 nan 0.000 0.517 252 L N 0.077 121.068 121.223 -0.386 0.000 1.924 252 L HA -0.187 4.114 4.340 -0.066 0.000 0.222 252 L C 1.680 178.265 176.870 -0.475 0.000 1.081 252 L CA 1.919 56.364 54.840 -0.658 0.000 0.780 252 L CB -0.405 40.844 42.059 -1.350 0.000 0.891 252 L HN 0.487 nan 8.230 nan 0.000 0.434 253 F N -0.945 119.024 119.950 0.032 0.000 2.695 253 F HA 0.209 4.693 4.527 -0.071 0.000 0.303 253 F C 0.134 176.026 175.800 0.153 0.000 1.091 253 F CA -1.154 56.901 58.000 0.092 0.000 1.300 253 F CB -0.785 38.276 39.000 0.101 0.000 1.071 253 F HN 0.223 nan 8.300 nan 0.000 0.578 254 D N -2.686 117.812 120.400 0.164 0.000 2.579 254 D HA 0.364 4.964 4.640 -0.066 0.000 0.257 254 D C -1.410 174.913 176.300 0.038 0.000 1.176 254 D CA -0.783 53.336 54.000 0.198 0.000 0.914 254 D CB 0.964 41.909 40.800 0.241 0.000 1.431 254 D HN -0.121 nan 8.370 nan 0.000 0.454 255 Y N -0.796 119.569 120.300 0.108 0.000 2.457 255 Y HA 0.576 5.087 4.550 -0.066 0.000 0.333 255 Y C -0.080 175.855 175.900 0.059 0.000 1.119 255 Y CA -0.831 57.312 58.100 0.071 0.000 1.143 255 Y CB 2.262 40.764 38.460 0.070 0.000 1.230 255 Y HN 0.462 nan 8.280 nan 0.000 0.469 256 V N 1.142 121.179 119.914 0.204 0.000 2.808 256 V HA 0.830 4.910 4.120 -0.066 0.000 0.308 256 V C -0.847 175.310 176.094 0.105 0.000 1.099 256 V CA -1.020 61.355 62.300 0.125 0.000 0.920 256 V CB 0.762 32.630 31.823 0.075 0.000 1.014 256 V HN 0.680 nan 8.190 nan 0.000 0.425 257 V N 1.585 121.544 119.914 0.075 0.000 3.193 257 V HA 0.691 4.771 4.120 -0.066 0.000 0.320 257 V C 0.014 176.124 176.094 0.026 0.000 1.112 257 V CA -1.029 61.299 62.300 0.048 0.000 1.026 257 V CB 1.661 33.504 31.823 0.033 0.000 1.128 257 V HN 0.963 nan 8.190 nan 0.000 0.452 258 K N 1.152 121.563 120.400 0.018 0.000 2.312 258 K HA 0.317 4.598 4.320 -0.066 0.000 0.287 258 K C 0.932 177.528 176.600 -0.007 0.000 1.062 258 K CA -0.040 56.253 56.287 0.011 0.000 0.934 258 K CB 0.783 33.293 32.500 0.016 0.000 1.027 258 K HN 0.857 nan 8.250 nan 0.000 0.478 259 c N 2.681 121.272 118.600 -0.015 0.000 2.369 259 c HA -0.258 4.273 4.570 -0.066 0.000 0.273 259 c C 2.259 176.321 174.090 -0.047 0.000 1.172 259 c CA 1.582 57.877 56.329 -0.056 0.000 1.791 259 c CB -1.327 41.164 42.510 -0.033 0.000 2.086 259 c HN 0.983 nan 8.230 nan 0.000 0.459 260 N N 2.971 121.680 118.700 0.016 0.000 2.018 260 N HA -0.223 4.478 4.740 -0.066 0.000 0.196 260 N C 1.112 176.635 175.510 0.021 0.000 1.043 260 N CA 2.263 55.341 53.050 0.046 0.000 0.856 260 N CB -1.219 37.298 38.487 0.050 0.000 1.042 260 N HN 0.804 nan 8.380 nan 0.000 0.423 261 E N -0.789 119.415 120.200 0.006 0.000 2.365 261 E HA 0.262 4.572 4.350 -0.066 0.000 0.188 261 E C 1.403 177.990 176.600 -0.021 0.000 1.102 261 E CA 0.174 56.575 56.400 0.002 0.000 0.927 261 E CB -0.318 29.388 29.700 0.011 0.000 1.073 261 E HN 0.500 nan 8.360 nan 0.000 0.467 262 G N 2.066 110.831 108.800 -0.057 0.000 2.439 262 G HA2 -0.068 3.853 3.960 -0.066 0.000 0.212 262 G HA3 -0.068 3.853 3.960 -0.066 0.000 0.212 262 G C -0.707 174.112 174.900 -0.135 0.000 1.199 262 G CA 0.001 45.033 45.100 -0.112 0.000 0.807 262 G HN 0.251 nan 8.290 nan 0.000 0.537 263 P HA 0.026 nan 4.420 nan 0.000 0.236 263 P C 1.436 178.711 177.300 -0.042 0.000 1.172 263 P CA 1.472 64.524 63.100 -0.080 0.000 0.759 263 P CB -0.021 31.680 31.700 0.003 0.000 0.843 264 T N -4.968 109.568 114.554 -0.030 0.000 3.040 264 T HA 0.200 4.511 4.350 -0.066 0.000 0.250 264 T C 0.677 175.377 174.700 -0.001 0.000 1.058 264 T CA -0.189 61.907 62.100 -0.006 0.000 0.988 264 T CB -0.527 68.345 68.868 0.006 0.000 0.993 264 T HN -0.057 nan 8.240 nan 0.000 0.519 265 L N 2.858 124.073 121.223 -0.012 0.000 2.483 265 L HA 0.296 4.596 4.340 -0.066 0.000 0.275 265 L C -1.818 175.092 176.870 0.067 0.000 1.220 265 L CA -1.889 52.971 54.840 0.034 0.000 0.833 265 L CB -0.210 41.877 42.059 0.047 0.000 1.102 265 L HN 0.066 nan 8.230 nan 0.000 0.490 266 P HA 0.079 nan 4.420 nan 0.000 0.274 266 P C -1.139 176.260 177.300 0.165 0.000 1.231 266 P CA -0.514 62.641 63.100 0.093 0.000 0.790 266 P CB 0.518 32.249 31.700 0.051 0.000 0.951 267 D N 1.106 121.572 120.400 0.110 0.000 2.455 267 D HA 0.187 4.788 4.640 -0.066 0.000 0.241 267 D C 0.331 176.641 176.300 0.017 0.000 1.138 267 D CA 0.575 54.645 54.000 0.116 0.000 0.877 267 D CB 0.091 40.930 40.800 0.065 0.000 1.187 267 D HN 0.229 nan 8.370 nan 0.000 0.451 268 I N 1.091 121.642 120.570 -0.032 0.000 2.441 268 I HA 0.270 4.400 4.170 -0.066 0.000 0.295 268 I C 0.063 176.031 176.117 -0.249 0.000 0.994 268 I CA -0.447 60.706 61.300 -0.244 0.000 1.144 268 I CB 1.565 39.319 38.000 -0.410 0.000 1.314 268 I HN 0.052 nan 8.210 nan 0.000 0.445 269 S N 5.027 120.478 115.700 -0.415 0.000 2.557 269 S HA 0.636 5.067 4.470 -0.066 0.000 0.291 269 S C -0.894 173.399 174.600 -0.510 0.000 1.116 269 S CA -0.508 57.529 58.200 -0.273 0.000 0.992 269 S CB 1.092 64.228 63.200 -0.108 0.000 1.028 269 S HN 0.253 nan 8.310 nan 0.000 0.484 270 F N 1.879 121.845 119.950 0.027 0.000 2.436 270 F HA 0.364 4.851 4.527 -0.066 0.000 0.340 270 F C 0.433 176.264 175.800 0.053 0.000 1.113 270 F CA -0.719 57.254 58.000 -0.044 0.000 1.022 270 F CB 0.992 39.917 39.000 -0.126 0.000 1.128 270 F HN 0.617 nan 8.300 nan 0.000 0.466 271 H N 4.307 123.422 119.070 0.074 0.000 2.594 271 H HA 0.706 5.223 4.556 -0.066 0.000 0.304 271 H C -1.396 173.987 175.328 0.091 0.000 1.068 271 H CA -0.342 55.746 56.048 0.067 0.000 1.308 271 H CB 0.543 30.301 29.762 -0.006 0.000 1.409 271 H HN 0.602 nan 8.280 nan 0.000 0.460 272 L N 5.775 126.921 121.223 -0.129 0.000 2.528 272 L HA 0.446 4.746 4.340 -0.066 0.000 0.267 272 L C 0.590 177.478 176.870 0.030 0.000 0.961 272 L CA -0.284 54.575 54.840 0.032 0.000 0.866 272 L CB 1.695 43.791 42.059 0.061 0.000 1.248 272 L HN 1.047 nan 8.230 nan 0.000 0.404 273 G N 2.114 110.923 108.800 0.014 0.000 2.569 273 G HA2 -0.214 3.706 3.960 -0.066 0.000 0.259 273 G HA3 -0.214 3.706 3.960 -0.066 0.000 0.259 273 G C 0.734 175.566 174.900 -0.113 0.000 1.263 273 G CA 0.215 45.322 45.100 0.011 0.000 0.928 273 G HN 0.915 nan 8.290 nan 0.000 0.572 274 G N 0.147 108.892 108.800 -0.093 0.000 2.453 274 G HA2 0.022 3.943 3.960 -0.066 0.000 0.215 274 G HA3 0.022 3.943 3.960 -0.066 0.000 0.215 274 G C 1.034 175.769 174.900 -0.275 0.000 1.201 274 G CA 1.574 46.604 45.100 -0.118 0.000 0.784 274 G HN 0.815 nan 8.290 nan 0.000 0.545 275 K N 0.880 121.117 120.400 -0.273 0.000 2.455 275 K HA 0.039 4.319 4.320 -0.066 0.000 0.269 275 K C -0.304 176.008 176.600 -0.480 0.000 0.972 275 K CA 0.509 56.575 56.287 -0.369 0.000 0.938 275 K CB 0.221 32.469 32.500 -0.419 0.000 0.931 275 K HN 0.202 nan 8.250 nan 0.000 0.507 276 E N 2.613 122.540 120.200 -0.455 0.000 2.171 276 E HA 0.170 4.480 4.350 -0.066 0.000 0.271 276 E C -1.278 175.027 176.600 -0.492 0.000 0.916 276 E CA -0.541 55.661 56.400 -0.329 0.000 0.774 276 E CB 1.154 30.792 29.700 -0.104 0.000 1.128 276 E HN 0.372 nan 8.360 nan 0.000 0.403 277 Y N 0.695 120.966 120.300 -0.047 0.000 2.334 277 Y HA 0.266 4.777 4.550 -0.065 0.000 0.336 277 Y C 0.255 176.273 175.900 0.197 0.000 0.960 277 Y CA -0.564 57.504 58.100 -0.054 0.000 1.164 277 Y CB 1.790 40.018 38.460 -0.387 0.000 1.155 277 Y HN 0.172 nan 8.280 nan 0.000 0.478 278 T N 5.198 119.983 114.554 0.385 0.000 2.807 278 T HA 0.570 4.880 4.350 -0.066 0.000 0.279 278 T C -0.473 174.397 174.700 0.284 0.000 0.993 278 T CA -0.750 61.506 62.100 0.259 0.000 0.970 278 T CB 0.743 69.691 68.868 0.134 0.000 0.950 278 T HN 0.371 nan 8.240 nan 0.000 0.441 279 L N 3.623 125.008 121.223 0.269 0.000 2.282 279 L HA 0.546 4.847 4.340 -0.066 0.000 0.288 279 L C 1.050 178.087 176.870 0.277 0.000 1.033 279 L CA -0.973 54.029 54.840 0.271 0.000 0.807 279 L CB 1.401 43.682 42.059 0.370 0.000 1.209 279 L HN 0.728 nan 8.230 nan 0.000 0.423 280 T N -1.958 112.708 114.554 0.187 0.000 2.922 280 T HA 0.167 4.477 4.350 -0.066 0.000 0.285 280 T C 1.234 175.898 174.700 -0.060 0.000 1.005 280 T CA -0.251 61.916 62.100 0.113 0.000 1.061 280 T CB 1.599 70.481 68.868 0.024 0.000 1.007 280 T HN 0.670 nan 8.240 nan 0.000 0.502 281 S N 1.553 117.079 115.700 -0.290 0.000 2.420 281 S HA -0.151 4.280 4.470 -0.066 0.000 0.237 281 S C 2.310 176.543 174.600 -0.612 0.000 1.023 281 S CA 0.751 58.401 58.200 -0.916 0.000 0.991 281 S CB -1.106 61.755 63.200 -0.566 0.000 0.792 281 S HN 1.059 nan 8.310 nan 0.000 0.488 282 A N 1.762 124.405 122.820 -0.295 0.000 2.070 282 A HA -0.079 4.202 4.320 -0.066 0.000 0.220 282 A C 1.807 179.297 177.584 -0.157 0.000 1.159 282 A CA 1.469 53.392 52.037 -0.189 0.000 0.656 282 A CB -0.431 18.512 19.000 -0.094 0.000 0.800 282 A HN 0.454 nan 8.150 nan 0.000 0.453 283 D N -1.890 118.431 120.400 -0.131 0.000 2.271 283 D HA 0.015 4.616 4.640 -0.066 0.000 0.206 283 D C 1.092 177.398 176.300 0.011 0.000 0.967 283 D CA 1.179 55.164 54.000 -0.026 0.000 0.867 283 D CB -0.069 40.769 40.800 0.062 0.000 0.960 283 D HN 0.809 nan 8.370 nan 0.000 0.509 284 Y N -1.307 118.938 120.300 -0.091 0.000 2.557 284 Y HA 0.519 5.029 4.550 -0.067 0.000 0.247 284 Y C -0.328 175.404 175.900 -0.281 0.000 1.164 284 Y CA -0.607 57.401 58.100 -0.153 0.000 1.218 284 Y CB 0.179 38.605 38.460 -0.057 0.000 1.210 284 Y HN -0.368 nan 8.280 nan 0.000 0.529 285 V N 1.831 121.488 119.914 -0.430 0.000 2.588 285 V HA 0.254 4.335 4.120 -0.066 0.000 0.304 285 V C -0.920 174.997 176.094 -0.294 0.000 1.042 285 V CA -0.868 61.206 62.300 -0.377 0.000 0.877 285 V CB 1.232 32.838 31.823 -0.362 0.000 0.996 285 V HN 0.072 nan 8.190 nan 0.000 0.425 286 F N 3.124 123.023 119.950 -0.085 0.000 2.600 286 F HA 0.254 4.749 4.527 -0.052 0.000 0.345 286 F C 1.077 176.809 175.800 -0.114 0.000 1.271 286 F CA -0.300 57.656 58.000 -0.072 0.000 1.138 286 F CB 0.128 39.109 39.000 -0.031 0.000 1.449 286 F HN 0.513 nan 8.300 nan 0.000 0.645 287 Q N 1.970 121.767 119.800 -0.005 0.000 3.223 287 Q HA -0.006 4.295 4.340 -0.066 0.000 0.299 287 Q C 1.171 177.117 176.000 -0.090 0.000 1.385 287 Q CA 0.273 55.960 55.803 -0.193 0.000 0.942 287 Q CB -0.423 28.095 28.738 -0.367 0.000 1.748 287 Q HN 0.573 nan 8.270 nan 0.000 0.523 288 E N 0.649 120.843 120.200 -0.010 0.000 2.382 288 E HA 0.043 4.354 4.350 -0.066 0.000 0.190 288 E C -0.916 175.717 176.600 0.054 0.000 1.125 288 E CA 0.292 56.707 56.400 0.025 0.000 0.929 288 E CB 0.026 29.733 29.700 0.010 0.000 1.053 288 E HN 0.611 nan 8.360 nan 0.000 0.475 289 S N -2.135 113.604 115.700 0.065 0.000 2.754 289 S HA -0.007 4.423 4.470 -0.066 0.000 0.277 289 S C -0.721 173.988 174.600 0.183 0.000 0.859 289 S CA -0.876 57.453 58.200 0.213 0.000 1.014 289 S CB -0.513 62.758 63.200 0.118 0.000 1.276 289 S HN 0.214 nan 8.310 nan 0.000 0.466 290 Y N 0.557 120.859 120.300 0.002 0.000 2.696 290 Y HA 0.493 5.004 4.550 -0.066 0.000 0.260 290 Y C 1.375 177.277 175.900 0.002 0.000 1.165 290 Y CA -0.356 57.744 58.100 0.000 0.000 1.189 290 Y CB 0.795 39.253 38.460 -0.004 0.000 1.180 290 Y HN 0.811 nan 8.280 nan 0.000 0.538 291 S N 0.276 116.064 115.700 0.148 0.000 2.566 291 S HA -0.027 4.404 4.470 -0.066 0.000 0.280 291 S C 1.326 175.961 174.600 0.059 0.000 1.343 291 S CA 0.056 58.306 58.200 0.083 0.000 1.036 291 S CB 0.972 64.208 63.200 0.061 0.000 0.866 291 S HN 0.412 nan 8.310 nan 0.000 0.526 292 S N 3.183 118.910 115.700 0.045 0.000 2.470 292 S HA 0.057 4.488 4.470 -0.066 0.000 0.225 292 S C 0.962 175.578 174.600 0.026 0.000 1.006 292 S CA 0.697 58.918 58.200 0.035 0.000 0.934 292 S CB -0.074 63.143 63.200 0.030 0.000 0.778 292 S HN 0.816 nan 8.310 nan 0.000 0.517 293 K N 0.013 120.427 120.400 0.024 0.000 2.438 293 K HA 0.280 4.560 4.320 -0.066 0.000 0.206 293 K C -0.209 176.402 176.600 0.019 0.000 1.081 293 K CA -0.164 56.134 56.287 0.019 0.000 1.053 293 K CB 0.439 32.948 32.500 0.016 0.000 0.908 293 K HN -0.117 nan 8.250 nan 0.000 0.556 294 K N 1.513 121.926 120.400 0.022 0.000 2.185 294 K HA 0.298 4.579 4.320 -0.066 0.000 0.271 294 K C -0.098 176.513 176.600 0.019 0.000 1.013 294 K CA -0.213 56.086 56.287 0.021 0.000 0.943 294 K CB 0.745 33.260 32.500 0.025 0.000 0.998 294 K HN 0.091 nan 8.250 nan 0.000 0.468 295 L N 1.923 123.157 121.223 0.019 0.000 2.307 295 L HA 0.373 4.674 4.340 -0.066 0.000 0.282 295 L C -0.201 176.686 176.870 0.028 0.000 1.051 295 L CA -0.857 53.996 54.840 0.023 0.000 0.804 295 L CB 1.354 43.429 42.059 0.026 0.000 1.197 295 L HN 0.453 nan 8.230 nan 0.000 0.431 296 c N 1.201 119.816 118.600 0.026 0.000 2.456 296 c HA 0.595 5.126 4.570 -0.066 0.000 0.325 296 c C 0.470 174.599 174.090 0.066 0.000 1.217 296 c CA -0.419 55.931 56.329 0.035 0.000 1.687 296 c CB 1.878 44.373 42.510 -0.025 0.000 2.270 296 c HN 0.745 nan 8.230 nan 0.000 0.499 297 T N 4.092 118.726 114.554 0.134 0.000 2.829 297 T HA 0.432 4.742 4.350 -0.066 0.000 0.282 297 T C -0.203 174.521 174.700 0.039 0.000 0.990 297 T CA -0.375 61.825 62.100 0.167 0.000 1.028 297 T CB 0.596 69.654 68.868 0.317 0.000 0.951 297 T HN 0.386 nan 8.240 nan 0.000 0.460 298 L N 2.434 123.660 121.223 0.005 0.000 2.360 298 L HA 0.339 4.640 4.340 -0.066 0.000 0.276 298 L C 1.174 177.815 176.870 -0.382 0.000 1.121 298 L CA -0.704 54.081 54.840 -0.092 0.000 0.845 298 L CB 0.487 42.583 42.059 0.061 0.000 1.143 298 L HN 0.803 nan 8.230 nan 0.000 0.452 299 A N 6.486 128.932 122.820 -0.623 0.000 2.478 299 A HA 0.414 4.695 4.320 -0.066 0.000 0.239 299 A C 0.271 177.517 177.584 -0.563 0.000 1.480 299 A CA 0.232 51.709 52.037 -0.933 0.000 1.308 299 A CB -0.916 17.650 19.000 -0.724 0.000 0.899 299 A HN 0.646 nan 8.150 nan 0.000 0.600 300 I N 0.504 120.828 120.570 -0.411 0.000 2.752 300 I HA 0.416 4.546 4.170 -0.066 0.000 0.295 300 I C -0.332 175.898 176.117 0.188 0.000 1.219 300 I CA -0.802 60.498 61.300 0.001 0.000 1.030 300 I CB 2.231 40.248 38.000 0.029 0.000 1.259 300 I HN 0.590 nan 8.210 nan 0.000 0.423 301 H N 3.619 122.802 119.070 0.188 0.000 2.950 301 H HA 0.820 5.338 4.556 -0.062 0.000 0.272 301 H C -1.942 173.516 175.328 0.216 0.000 1.495 301 H CA -1.116 55.102 56.048 0.283 0.000 1.183 301 H CB 1.306 31.321 29.762 0.421 0.000 1.867 301 H HN 0.626 nan 8.280 nan 0.000 0.597 302 A N 0.942 123.695 122.820 -0.112 0.000 2.317 302 A HA 0.715 4.995 4.320 -0.066 0.000 0.327 302 A C -0.742 176.641 177.584 -0.335 0.000 1.178 302 A CA -0.632 51.292 52.037 -0.188 0.000 0.817 302 A CB 0.789 19.788 19.000 -0.001 0.000 1.189 302 A HN 0.609 nan 8.150 nan 0.000 0.489 303 M N 1.642 121.092 119.600 -0.250 0.000 2.421 303 M HA 0.352 4.792 4.480 -0.066 0.000 0.287 303 M C -2.029 174.207 176.300 -0.107 0.000 1.183 303 M CA -0.153 55.057 55.300 -0.151 0.000 0.916 303 M CB 2.613 35.139 32.600 -0.123 0.000 1.701 303 M HN 0.622 nan 8.290 nan 0.000 0.470 304 D N 4.609 124.973 120.400 -0.060 0.000 2.392 304 D HA 0.439 5.040 4.640 -0.066 0.000 0.228 304 D C -0.696 175.589 176.300 -0.026 0.000 1.074 304 D CA -0.008 53.958 54.000 -0.055 0.000 0.838 304 D CB 1.093 41.869 40.800 -0.039 0.000 1.067 304 D HN 0.482 nan 8.370 nan 0.000 0.511 305 I N 4.263 124.818 120.570 -0.025 0.000 2.371 305 I HA 0.170 4.300 4.170 -0.066 0.000 0.290 305 I C -1.861 174.257 176.117 0.001 0.000 1.028 305 I CA -1.633 59.669 61.300 0.004 0.000 1.345 305 I CB 1.000 39.012 38.000 0.021 0.000 1.407 305 I HN 0.039 nan 8.210 nan 0.000 0.501 306 P HA 0.301 nan 4.420 nan 0.000 0.274 306 P C -2.660 174.644 177.300 0.007 0.000 1.237 306 P CA -1.599 61.504 63.100 0.005 0.000 0.793 306 P CB 0.037 31.740 31.700 0.005 0.000 0.977 307 P HA 0.112 nan 4.420 nan 0.000 0.274 307 P C -1.282 176.020 177.300 0.003 0.000 1.260 307 P CA -0.869 62.233 63.100 0.004 0.000 0.793 307 P CB -1.010 30.691 31.700 0.002 0.000 1.048 308 P HA -0.149 nan 4.420 nan 0.000 0.216 308 P C 1.210 178.512 177.300 0.003 0.000 1.150 308 P CA 1.755 64.854 63.100 -0.002 0.000 0.837 308 P CB -0.572 31.123 31.700 -0.009 0.000 0.786 309 T N -0.718 113.843 114.554 0.011 0.000 2.777 309 T HA 0.039 4.349 4.350 -0.066 0.000 0.266 309 T C 1.265 175.982 174.700 0.029 0.000 1.040 309 T CA 1.430 63.544 62.100 0.023 0.000 1.141 309 T CB -0.691 68.201 68.868 0.039 0.000 0.868 309 T HN 0.247 nan 8.240 nan 0.000 0.444 310 G N 1.569 110.383 108.800 0.023 0.000 2.522 310 G HA2 0.530 4.450 3.960 -0.066 0.000 0.304 310 G HA3 0.530 4.450 3.960 -0.066 0.000 0.304 310 G C -2.882 172.025 174.900 0.011 0.000 1.210 310 G CA -1.438 43.672 45.100 0.017 0.000 0.960 310 G HN 0.075 nan 8.290 nan 0.000 0.497 311 P HA 0.348 nan 4.420 nan 0.000 0.276 311 P C -0.335 176.973 177.300 0.014 0.000 1.230 311 P CA 0.044 63.139 63.100 -0.008 0.000 0.776 311 P CB 1.567 33.254 31.700 -0.022 0.000 0.888 312 T N 1.798 116.353 114.554 0.001 0.000 2.853 312 T HA 0.502 4.813 4.350 -0.066 0.000 0.311 312 T C -1.418 173.292 174.700 0.017 0.000 1.307 312 T CA -0.589 61.551 62.100 0.067 0.000 1.019 312 T CB 0.334 69.265 68.868 0.105 0.000 1.264 312 T HN 0.118 nan 8.240 nan 0.000 0.497 313 W N 1.525 122.833 121.300 0.014 0.000 2.141 313 W HA 0.697 5.317 4.660 -0.066 0.000 0.354 313 W C 0.296 176.805 176.519 -0.018 0.000 1.297 313 W CA -0.130 57.217 57.345 0.003 0.000 1.380 313 W CB 0.648 30.106 29.460 -0.003 0.000 1.168 313 W HN 0.839 nan 8.180 nan 0.000 0.639 314 A N 1.343 124.314 122.820 0.252 0.000 2.459 314 A HA 0.693 4.973 4.320 -0.066 0.000 0.296 314 A C -1.766 175.844 177.584 0.044 0.000 1.039 314 A CA -0.801 51.309 52.037 0.121 0.000 0.698 314 A CB 0.672 19.747 19.000 0.125 0.000 1.261 314 A HN 0.588 nan 8.150 nan 0.000 0.405 315 L N 3.510 124.679 121.223 -0.090 0.000 2.297 315 L HA 0.534 4.834 4.340 -0.066 0.000 0.277 315 L C 1.055 177.925 176.870 -0.001 0.000 1.040 315 L CA -0.229 54.473 54.840 -0.230 0.000 0.867 315 L CB 1.080 42.668 42.059 -0.784 0.000 1.244 315 L HN 0.888 nan 8.230 nan 0.000 0.433 316 G N 0.889 109.770 108.800 0.135 0.000 2.509 316 G HA2 0.421 4.342 3.960 -0.066 0.000 0.269 316 G HA3 0.421 4.342 3.960 -0.066 0.000 0.269 316 G C 1.056 176.122 174.900 0.277 0.000 1.416 316 G CA 0.141 45.366 45.100 0.208 0.000 1.052 316 G HN 0.583 nan 8.290 nan 0.000 0.542 317 A N -1.289 121.734 122.820 0.338 0.000 1.986 317 A HA -0.090 4.191 4.320 -0.066 0.000 0.220 317 A C 2.409 180.207 177.584 0.357 0.000 1.171 317 A CA 2.722 55.008 52.037 0.415 0.000 0.640 317 A CB -1.134 18.099 19.000 0.388 0.000 0.811 317 A HN 0.550 nan 8.150 nan 0.000 0.451 318 T N -1.326 113.430 114.554 0.337 0.000 2.788 318 T HA -0.130 4.181 4.350 -0.066 0.000 0.268 318 T C 1.561 176.404 174.700 0.238 0.000 1.044 318 T CA 1.575 63.835 62.100 0.267 0.000 1.139 318 T CB -0.324 68.698 68.868 0.257 0.000 0.867 318 T HN 0.541 nan 8.240 nan 0.000 0.454 319 F N 1.049 121.068 119.950 0.115 0.000 2.219 319 F HA 0.211 4.698 4.527 -0.067 0.000 0.294 319 F C 1.893 177.770 175.800 0.127 0.000 1.086 319 F CA 0.732 58.778 58.000 0.075 0.000 1.330 319 F CB -0.120 38.811 39.000 -0.115 0.000 1.047 319 F HN 0.037 nan 8.300 nan 0.000 0.495 320 I N -0.124 120.597 120.570 0.251 0.000 2.439 320 I HA -0.190 3.941 4.170 -0.066 0.000 0.251 320 I C 2.302 178.463 176.117 0.074 0.000 1.139 320 I CA 0.762 62.137 61.300 0.125 0.000 1.438 320 I CB -0.552 37.399 38.000 -0.081 0.000 1.085 320 I HN 0.042 nan 8.210 nan 0.000 0.427 321 R N 0.819 121.412 120.500 0.156 0.000 2.170 321 R HA -0.198 4.102 4.340 -0.066 0.000 0.242 321 R C 2.213 178.633 176.300 0.199 0.000 1.145 321 R CA 1.262 57.489 56.100 0.211 0.000 0.984 321 R CB -0.102 30.317 30.300 0.199 0.000 0.869 321 R HN 0.313 nan 8.270 nan 0.000 0.455 322 K N -0.879 119.504 120.400 -0.028 0.000 2.335 322 K HA 0.070 4.350 4.320 -0.066 0.000 0.195 322 K C -0.567 175.693 176.600 -0.566 0.000 1.058 322 K CA 0.373 56.486 56.287 -0.289 0.000 0.988 322 K CB 0.683 32.868 32.500 -0.524 0.000 0.880 322 K HN -0.073 nan 8.250 nan 0.000 0.513 323 F N 0.892 120.763 119.950 -0.131 0.000 2.532 323 F HA 0.200 4.687 4.527 -0.066 0.000 0.365 323 F C -0.480 175.388 175.800 0.113 0.000 1.112 323 F CA -1.267 56.687 58.000 -0.078 0.000 1.082 323 F CB 0.366 39.124 39.000 -0.403 0.000 1.319 323 F HN -0.079 nan 8.300 nan 0.000 0.457 324 Y N 2.637 123.054 120.300 0.195 0.000 2.881 324 Y HA 0.061 4.572 4.550 -0.065 0.000 0.335 324 Y C 0.464 176.498 175.900 0.224 0.000 1.263 324 Y CA 0.638 58.855 58.100 0.195 0.000 1.572 324 Y CB 0.233 38.764 38.460 0.118 0.000 1.237 324 Y HN 0.513 nan 8.280 nan 0.000 0.568 325 T N 6.990 121.554 114.554 0.016 0.000 2.855 325 T HA 0.307 4.618 4.350 -0.066 0.000 0.281 325 T C -1.016 173.528 174.700 -0.261 0.000 1.007 325 T CA -0.906 61.119 62.100 -0.125 0.000 1.009 325 T CB 1.354 70.061 68.868 -0.267 0.000 0.983 325 T HN 0.621 nan 8.240 nan 0.000 0.455 326 E N 1.841 121.727 120.200 -0.524 0.000 2.191 326 E HA 0.430 4.741 4.350 -0.066 0.000 0.263 326 E C -1.447 174.626 176.600 -0.879 0.000 0.881 326 E CA -0.688 55.366 56.400 -0.577 0.000 0.757 326 E CB 0.803 30.055 29.700 -0.747 0.000 1.147 326 E HN 0.476 nan 8.360 nan 0.000 0.414 327 F N 3.230 122.651 119.950 -0.881 0.000 2.313 327 F HA 0.202 4.689 4.527 -0.066 0.000 0.369 327 F C 0.260 175.635 175.800 -0.709 0.000 1.109 327 F CA -0.799 56.480 58.000 -1.202 0.000 1.132 327 F CB 0.951 38.529 39.000 -2.370 0.000 1.291 327 F HN 0.318 nan 8.300 nan 0.000 0.496 328 D N 3.580 123.931 120.400 -0.082 0.000 2.456 328 D HA 0.179 4.779 4.640 -0.066 0.000 0.219 328 D C 1.191 177.648 176.300 0.262 0.000 1.126 328 D CA -0.145 53.885 54.000 0.049 0.000 0.890 328 D CB 0.655 41.437 40.800 -0.030 0.000 1.025 328 D HN 0.321 nan 8.370 nan 0.000 0.511 329 R N 2.823 123.508 120.500 0.307 0.000 2.090 329 R HA -0.065 4.236 4.340 -0.066 0.000 0.228 329 R C 1.851 178.261 176.300 0.182 0.000 1.110 329 R CA 0.615 56.896 56.100 0.301 0.000 0.973 329 R CB -0.213 30.293 30.300 0.345 0.000 0.869 329 R HN 0.386 nan 8.270 nan 0.000 0.440 330 R N 1.209 121.788 120.500 0.131 0.000 2.081 330 R HA -0.074 4.226 4.340 -0.066 0.000 0.235 330 R C 1.166 177.493 176.300 0.045 0.000 1.131 330 R CA 2.133 58.277 56.100 0.073 0.000 0.960 330 R CB -0.314 30.011 30.300 0.043 0.000 0.856 330 R HN 0.268 nan 8.270 nan 0.000 0.436 331 N N 0.141 118.856 118.700 0.025 0.000 2.299 331 N HA 0.074 4.774 4.740 -0.066 0.000 0.187 331 N C -0.704 174.822 175.510 0.027 0.000 1.099 331 N CA 0.093 53.137 53.050 -0.010 0.000 0.867 331 N CB 0.336 38.764 38.487 -0.097 0.000 0.974 331 N HN 0.205 nan 8.380 nan 0.000 0.477 332 N N 1.617 120.372 118.700 0.091 0.000 2.667 332 N HA -0.182 4.519 4.740 -0.066 0.000 0.263 332 N C -0.992 174.592 175.510 0.123 0.000 1.038 332 N CA 0.998 54.122 53.050 0.124 0.000 0.749 332 N CB -0.703 37.822 38.487 0.063 0.000 0.892 332 N HN 0.580 nan 8.380 nan 0.000 0.546 333 R N -1.148 119.461 120.500 0.182 0.000 2.716 333 R HA 0.749 5.050 4.340 -0.066 0.000 0.271 333 R C -1.236 175.144 176.300 0.133 0.000 1.028 333 R CA -0.886 55.296 56.100 0.137 0.000 0.883 333 R CB 1.116 31.448 30.300 0.055 0.000 1.250 333 R HN 0.034 nan 8.270 nan 0.000 0.465 334 I N 1.056 121.611 120.570 -0.025 0.000 2.418 334 I HA 0.483 4.614 4.170 -0.066 0.000 0.287 334 I C 0.039 175.841 176.117 -0.525 0.000 1.008 334 I CA -0.695 60.358 61.300 -0.412 0.000 1.104 334 I CB 2.352 39.947 38.000 -0.676 0.000 1.264 334 I HN 0.862 nan 8.210 nan 0.000 0.438 335 G N 5.163 113.591 108.800 -0.621 0.000 2.389 335 G HA2 0.690 4.611 3.960 -0.066 0.000 0.317 335 G HA3 0.690 4.611 3.960 -0.066 0.000 0.317 335 G C -1.146 173.305 174.900 -0.747 0.000 1.137 335 G CA -0.227 44.350 45.100 -0.872 0.000 0.870 335 G HN 0.297 nan 8.290 nan 0.000 0.496 336 F N 0.314 120.205 119.950 -0.098 0.000 2.522 336 F HA 0.755 5.242 4.527 -0.066 0.000 0.324 336 F C 0.539 176.333 175.800 -0.010 0.000 1.077 336 F CA -0.741 57.264 58.000 0.008 0.000 0.944 336 F CB 2.511 41.413 39.000 -0.164 0.000 1.175 336 F HN 0.666 nan 8.300 nan 0.000 0.468 337 A N 2.306 125.182 122.820 0.094 0.000 2.515 337 A HA 0.640 4.921 4.320 -0.066 0.000 0.296 337 A C -1.378 176.300 177.584 0.156 0.000 1.094 337 A CA -0.830 51.096 52.037 -0.185 0.000 0.718 337 A CB 1.478 19.834 19.000 -1.073 0.000 1.307 337 A HN 0.829 nan 8.150 nan 0.000 0.408 338 L N 1.972 123.271 121.223 0.125 0.000 2.534 338 L HA 0.323 4.624 4.340 -0.066 0.000 0.271 338 L C 0.945 177.802 176.870 -0.021 0.000 1.178 338 L CA -0.162 54.688 54.840 0.017 0.000 0.907 338 L CB 0.698 42.742 42.059 -0.025 0.000 1.164 338 L HN 0.925 nan 8.230 nan 0.000 0.482 339 A N 6.983 129.774 122.820 -0.048 0.000 2.445 339 A HA 0.268 4.549 4.320 -0.066 0.000 0.242 339 A C 0.225 177.655 177.584 -0.257 0.000 1.075 339 A CA -0.255 51.757 52.037 -0.041 0.000 0.777 339 A CB 0.290 19.307 19.000 0.029 0.000 1.013 339 A HN 0.793 nan 8.150 nan 0.000 0.493 340 R N 0.869 121.190 120.500 -0.297 0.000 2.349 340 R HA 0.463 4.764 4.340 -0.066 0.000 0.299 340 R C -0.800 175.276 176.300 -0.374 0.000 1.027 340 R CA -0.109 55.820 56.100 -0.284 0.000 0.958 340 R CB 0.716 30.875 30.300 -0.235 0.000 1.047 340 R HN 0.985 nan 8.270 nan 0.000 0.468 341 H N 0.000 119.112 119.070 0.071 0.000 2.539 341 H HA 0.000 4.517 4.556 -0.065 0.000 0.296 341 H CA 0.000 56.125 56.048 0.128 0.000 1.023 341 H CB 0.000 29.844 29.762 0.136 0.000 1.292 341 H HN 0.000 nan 8.280 nan 0.000 0.496