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 3bsa_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.567 174.600 -0.054 0.000 1.055 1 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 2 M N 3.187 122.749 119.600 -0.063 0.000 2.219 2 M HA 0.260 4.741 4.480 0.000 0.000 0.353 2 M C 1.931 178.118 176.300 -0.188 0.000 1.304 2 M CA 0.025 55.272 55.300 -0.088 0.000 1.115 2 M CB 0.672 33.240 32.600 -0.053 0.000 1.664 2 M HN 1.079 nan 8.290 nan 0.000 0.459 3 S N 3.554 119.077 115.700 -0.295 0.000 2.383 3 S HA -0.112 4.358 4.470 0.000 0.000 0.229 3 S C 0.193 174.387 174.600 -0.677 0.000 1.030 3 S CA 1.036 58.942 58.200 -0.490 0.000 1.002 3 S CB -0.130 62.683 63.200 -0.645 0.000 0.829 3 S HN 0.637 nan 8.310 nan 0.000 0.467 4 Y N -0.284 119.829 120.300 -0.311 0.000 2.562 4 Y HA 0.596 5.146 4.550 0.000 0.000 0.345 4 Y C -0.095 175.463 175.900 -0.570 0.000 1.045 4 Y CA -1.014 56.762 58.100 -0.540 0.000 1.028 4 Y CB 2.060 40.003 38.460 -0.862 0.000 1.297 4 Y HN -0.119 nan 8.280 nan 0.000 0.463 5 T N 1.171 115.438 114.554 -0.479 0.000 2.863 5 T HA 0.481 4.831 4.350 0.000 0.000 0.285 5 T C -1.528 172.884 174.700 -0.480 0.000 1.009 5 T CA -0.822 61.071 62.100 -0.345 0.000 0.989 5 T CB 0.761 69.562 68.868 -0.112 0.000 1.004 5 T HN 0.478 nan 8.240 nan 0.000 0.455 6 W N 0.850 122.204 121.300 0.089 0.000 2.785 6 W HA 0.387 5.048 4.660 0.000 0.000 0.333 6 W C 1.349 177.896 176.519 0.046 0.000 1.062 6 W CA -0.997 56.385 57.345 0.061 0.000 1.233 6 W CB 1.263 30.743 29.460 0.033 0.000 1.413 6 W HN 0.779 nan 8.180 nan 0.000 0.489 7 T N -1.931 112.796 114.554 0.289 0.000 3.067 7 T HA 0.277 4.628 4.350 0.000 0.000 0.261 7 T C 1.458 176.243 174.700 0.142 0.000 1.110 7 T CA 0.902 63.103 62.100 0.170 0.000 1.113 7 T CB -0.028 68.917 68.868 0.128 0.000 0.917 7 T HN 1.270 nan 8.240 nan 0.000 0.499 8 G N 1.095 109.990 108.800 0.159 0.000 2.179 8 G HA2 0.029 3.989 3.960 0.000 0.000 0.220 8 G HA3 0.029 3.989 3.960 0.000 0.000 0.220 8 G C 0.308 175.229 174.900 0.035 0.000 0.990 8 G CA -0.145 44.999 45.100 0.072 0.000 0.646 8 G HN 1.106 nan 8.290 nan 0.000 0.517 9 A N 0.551 123.408 122.820 0.060 0.000 2.445 9 A HA 0.657 4.977 4.320 0.000 0.000 0.242 9 A C 0.846 178.430 177.584 -0.000 0.000 1.075 9 A CA 0.184 52.242 52.037 0.035 0.000 0.777 9 A CB 0.194 19.227 19.000 0.054 0.000 1.013 9 A HN 0.979 nan 8.150 nan 0.000 0.493 10 L N 1.794 123.007 121.223 -0.016 0.000 2.418 10 L HA 0.346 4.686 4.340 0.000 0.000 0.265 10 L C 0.041 176.891 176.870 -0.034 0.000 1.143 10 L CA -0.335 54.477 54.840 -0.046 0.000 0.809 10 L CB 0.468 42.507 42.059 -0.034 0.000 1.124 10 L HN 0.524 nan 8.230 nan 0.000 0.456 11 I N 1.491 122.025 120.570 -0.059 0.000 2.352 11 I HA 0.144 4.314 4.170 0.000 0.000 0.290 11 I C 0.408 176.519 176.117 -0.011 0.000 1.036 11 I CA -0.100 61.181 61.300 -0.031 0.000 1.336 11 I CB 1.027 38.995 38.000 -0.053 0.000 1.407 11 I HN 0.687 nan 8.210 nan 0.000 0.497 12 T N 4.821 119.380 114.554 0.008 0.000 2.895 12 T HA 0.563 4.913 4.350 0.000 0.000 0.283 12 T C -2.462 172.255 174.700 0.029 0.000 1.014 12 T CA -2.076 60.032 62.100 0.014 0.000 1.037 12 T CB 1.753 70.629 68.868 0.012 0.000 1.006 12 T HN 0.276 nan 8.240 nan 0.000 0.468 13 P HA 0.305 nan 4.420 nan 0.000 0.276 13 P C -0.023 177.302 177.300 0.042 0.000 1.244 13 P CA -0.667 62.459 63.100 0.042 0.000 0.801 13 P CB 0.901 32.626 31.700 0.041 0.000 1.006 14 C N 0.683 120.012 119.300 0.049 0.000 2.791 14 C HA 0.625 5.085 4.460 0.000 0.000 0.270 14 C C 0.952 175.965 174.990 0.037 0.000 1.257 14 C CA 0.885 59.929 59.018 0.044 0.000 1.699 14 C CB -1.371 26.402 27.740 0.055 0.000 1.904 14 C HN 0.758 nan 8.230 nan 0.000 0.603 15 A N -0.647 122.197 122.820 0.041 0.000 2.428 15 A HA 0.670 4.990 4.320 0.000 0.000 0.304 15 A C -1.078 176.535 177.584 0.047 0.000 1.085 15 A CA 0.123 52.185 52.037 0.041 0.000 0.605 15 A CB -0.564 18.462 19.000 0.043 0.000 1.393 15 A HN 0.643 nan 8.150 nan 0.000 0.541 16 A N 0.048 122.899 122.820 0.051 0.000 2.520 16 A HA 0.527 4.847 4.320 0.000 0.000 0.245 16 A C 0.020 177.649 177.584 0.076 0.000 1.072 16 A CA 0.570 52.642 52.037 0.058 0.000 0.761 16 A CB -0.374 18.658 19.000 0.055 0.000 1.004 16 A HN 0.578 nan 8.150 nan 0.000 0.499 17 E N 1.282 121.531 120.200 0.082 0.000 2.195 17 E HA 0.408 4.758 4.350 0.000 0.000 0.271 17 E C -0.822 175.858 176.600 0.134 0.000 0.923 17 E CA -0.438 56.026 56.400 0.106 0.000 0.790 17 E CB 1.698 31.452 29.700 0.090 0.000 1.155 17 E HN 0.758 nan 8.360 nan 0.000 0.402 18 E N 0.667 120.988 120.200 0.201 0.000 2.212 18 E HA 0.225 4.575 4.350 0.000 0.000 0.268 18 E C -0.148 176.661 176.600 0.348 0.000 0.902 18 E CA -0.239 56.317 56.400 0.259 0.000 0.779 18 E CB 1.743 31.629 29.700 0.310 0.000 1.172 18 E HN 0.563 nan 8.360 nan 0.000 0.409 19 S N 1.490 117.378 115.700 0.313 0.000 2.575 19 S HA 0.175 4.646 4.470 0.000 0.000 0.230 19 S C 0.579 175.428 174.600 0.415 0.000 1.062 19 S CA -0.298 58.104 58.200 0.337 0.000 0.913 19 S CB 0.400 63.739 63.200 0.232 0.000 0.837 19 S HN 0.106 nan 8.310 nan 0.000 0.487 20 K N 2.133 122.716 120.400 0.306 0.000 2.174 20 K HA 0.422 4.742 4.320 0.000 0.000 0.275 20 K C -0.581 176.096 176.600 0.128 0.000 1.015 20 K CA -1.161 55.271 56.287 0.241 0.000 0.933 20 K CB 1.059 33.635 32.500 0.126 0.000 1.025 20 K HN 0.322 nan 8.250 nan 0.000 0.463 21 L N 5.583 126.879 121.223 0.121 0.000 2.615 21 L HA 0.067 4.407 4.340 0.000 0.000 0.271 21 L C -2.176 174.467 176.870 -0.378 0.000 1.183 21 L CA -0.698 54.026 54.840 -0.194 0.000 0.933 21 L CB -0.265 41.822 42.059 0.047 0.000 1.199 21 L HN 0.415 nan 8.230 nan 0.000 0.487 22 P HA 0.227 nan 4.420 nan 0.000 0.271 22 P C -0.926 176.144 177.300 -0.383 0.000 1.218 22 P CA -0.083 62.740 63.100 -0.462 0.000 0.780 22 P CB 0.601 31.970 31.700 -0.553 0.000 0.901 23 I N 2.548 122.946 120.570 -0.286 0.000 2.509 23 I HA 0.384 4.555 4.170 0.000 0.000 0.293 23 I C 0.380 176.384 176.117 -0.188 0.000 1.020 23 I CA -0.568 60.563 61.300 -0.281 0.000 1.088 23 I CB 1.721 39.535 38.000 -0.309 0.000 1.267 23 I HN 0.512 nan 8.210 nan 0.000 0.430 24 N N 3.863 122.469 118.700 -0.156 0.000 3.439 24 N HA 0.449 5.189 4.740 0.000 0.000 0.343 24 N C 0.335 175.802 175.510 -0.071 0.000 1.597 24 N CA -0.302 52.685 53.050 -0.105 0.000 0.733 24 N CB 0.496 38.919 38.487 -0.106 0.000 1.973 24 N HN 0.381 nan 8.380 nan 0.000 0.646 25 A N -0.614 122.173 122.820 -0.055 0.000 2.066 25 A HA 0.172 4.492 4.320 0.000 0.000 0.218 25 A C 1.770 179.338 177.584 -0.027 0.000 1.157 25 A CA 0.843 52.858 52.037 -0.036 0.000 0.670 25 A CB -0.907 18.072 19.000 -0.034 0.000 0.804 25 A HN 0.521 nan 8.150 nan 0.000 0.453 26 L N -1.375 119.827 121.223 -0.035 0.000 2.477 26 L HA 0.044 4.384 4.340 0.000 0.000 0.220 26 L C 2.449 179.346 176.870 0.045 0.000 1.106 26 L CA 0.452 55.287 54.840 -0.008 0.000 0.851 26 L CB -0.300 41.721 42.059 -0.063 0.000 0.994 26 L HN 0.188 nan 8.230 nan 0.000 0.462 27 S N 0.963 116.668 115.700 0.008 0.000 2.359 27 S HA -0.181 4.289 4.470 0.000 0.000 0.223 27 S C 1.716 176.380 174.600 0.106 0.000 1.039 27 S CA 1.811 60.023 58.200 0.020 0.000 1.042 27 S CB -0.286 62.848 63.200 -0.109 0.000 0.915 27 S HN 0.489 nan 8.310 nan 0.000 0.439 28 N N 1.259 120.028 118.700 0.116 0.000 2.453 28 N HA -0.025 4.715 4.740 0.000 0.000 0.183 28 N C 1.794 177.333 175.510 0.047 0.000 1.041 28 N CA 1.080 54.205 53.050 0.125 0.000 0.900 28 N CB -0.457 38.087 38.487 0.095 0.000 0.961 28 N HN 0.578 nan 8.380 nan 0.000 0.443 29 S N -0.408 115.317 115.700 0.042 0.000 2.481 29 S HA -0.013 4.457 4.470 0.000 0.000 0.231 29 S C 1.694 176.296 174.600 0.003 0.000 0.996 29 S CA 0.351 58.551 58.200 0.000 0.000 0.942 29 S CB -0.039 63.187 63.200 0.043 0.000 0.768 29 S HN 0.257 nan 8.310 nan 0.000 0.520 30 L N -0.413 120.832 121.223 0.037 0.000 2.515 30 L HA 0.627 4.967 4.340 0.000 0.000 0.202 30 L C -0.082 176.833 176.870 0.074 0.000 1.056 30 L CA 0.529 55.380 54.840 0.018 0.000 0.847 30 L CB 0.438 42.288 42.059 -0.349 0.000 1.131 30 L HN 0.452 nan 8.230 nan 0.000 0.484 31 L N -0.761 120.502 121.223 0.068 0.000 2.493 31 L HA 0.436 4.776 4.340 0.000 0.000 0.265 31 L C 0.112 177.024 176.870 0.069 0.000 0.954 31 L CA -0.327 54.547 54.840 0.057 0.000 0.844 31 L CB 1.698 43.818 42.059 0.102 0.000 1.302 31 L HN 0.034 nan 8.230 nan 0.000 0.405 32 R N 1.122 121.541 120.500 -0.134 0.000 2.287 32 R HA 0.217 4.557 4.340 0.000 0.000 0.197 32 R C -0.077 175.971 176.300 -0.420 0.000 0.900 32 R CA -0.012 55.899 56.100 -0.314 0.000 1.052 32 R CB 0.320 30.489 30.300 -0.219 0.000 1.117 32 R HN 0.642 nan 8.270 nan 0.000 0.568 33 H N 0.880 119.844 119.070 -0.175 0.000 2.799 33 H HA 0.104 4.660 4.556 0.000 0.000 0.225 33 H C 0.374 175.705 175.328 0.006 0.000 1.904 33 H CA -0.295 55.689 56.048 -0.107 0.000 1.344 33 H CB -0.115 29.636 29.762 -0.019 0.000 1.744 33 H HN 0.323 nan 8.280 nan 0.000 0.542 34 H N 0.804 119.970 119.070 0.160 0.000 2.460 34 H HA -0.174 4.383 4.556 0.000 0.000 0.297 34 H C 1.681 177.093 175.328 0.141 0.000 1.103 34 H CA 1.235 57.357 56.048 0.123 0.000 1.292 34 H CB 0.250 30.060 29.762 0.080 0.000 1.376 34 H HN 0.670 nan 8.280 nan 0.000 0.531 35 N N 0.492 119.329 118.700 0.228 0.000 2.467 35 N HA -0.055 4.685 4.740 0.000 0.000 0.184 35 N C 1.162 176.782 175.510 0.184 0.000 1.106 35 N CA 0.568 53.725 53.050 0.179 0.000 0.892 35 N CB -0.143 38.411 38.487 0.111 0.000 0.969 35 N HN 0.351 nan 8.380 nan 0.000 0.454 36 M N -0.030 119.693 119.600 0.204 0.000 2.561 36 M HA 0.164 4.644 4.480 0.000 0.000 0.238 36 M C -0.410 176.066 176.300 0.294 0.000 1.131 36 M CA 0.150 55.580 55.300 0.217 0.000 1.046 36 M CB 0.526 33.241 32.600 0.190 0.000 1.532 36 M HN -0.076 nan 8.290 nan 0.000 0.497 37 V N 1.011 121.112 119.914 0.311 0.000 2.417 37 V HA 0.405 4.525 4.120 0.000 0.000 0.291 37 V C -0.838 175.514 176.094 0.430 0.000 1.024 37 V CA -0.835 61.659 62.300 0.324 0.000 0.861 37 V CB 0.839 32.834 31.823 0.286 0.000 0.985 37 V HN 0.307 nan 8.190 nan 0.000 0.436 38 Y N 2.493 122.938 120.300 0.242 0.000 2.615 38 Y HA 0.937 5.487 4.550 0.000 0.000 0.341 38 Y C -0.420 175.556 175.900 0.128 0.000 1.089 38 Y CA -1.608 56.638 58.100 0.243 0.000 1.049 38 Y CB 1.674 40.243 38.460 0.182 0.000 1.296 38 Y HN 0.692 nan 8.280 nan 0.000 0.470 39 A N 1.535 124.414 122.820 0.098 0.000 2.331 39 A HA 0.647 4.968 4.320 0.000 0.000 0.320 39 A C -0.086 177.552 177.584 0.091 0.000 1.138 39 A CA -0.401 51.500 52.037 -0.227 0.000 0.790 39 A CB 0.318 18.995 19.000 -0.539 0.000 1.206 39 A HN 1.069 nan 8.150 nan 0.000 0.470 40 T N 0.491 115.093 114.554 0.080 0.000 2.926 40 T HA 0.524 4.874 4.350 0.000 0.000 0.307 40 T C 0.506 175.267 174.700 0.102 0.000 1.059 40 T CA 0.474 62.688 62.100 0.189 0.000 1.122 40 T CB 0.555 69.556 68.868 0.222 0.000 0.972 40 T HN 1.310 nan 8.240 nan 0.000 0.545 41 T N -1.948 112.673 114.554 0.111 0.000 2.716 41 T HA 0.506 4.857 4.350 0.000 0.000 0.286 41 T C 1.295 176.032 174.700 0.062 0.000 1.052 41 T CA -0.265 61.883 62.100 0.081 0.000 1.024 41 T CB 1.104 70.026 68.868 0.090 0.000 1.349 41 T HN 0.727 nan 8.240 nan 0.000 0.525 42 S N -0.696 115.033 115.700 0.049 0.000 2.561 42 S HA 0.006 4.476 4.470 0.000 0.000 0.225 42 S C 1.664 176.274 174.600 0.015 0.000 0.977 42 S CA -0.165 58.053 58.200 0.029 0.000 0.926 42 S CB -0.598 62.618 63.200 0.028 0.000 0.769 42 S HN 0.644 nan 8.310 nan 0.000 0.533 43 R N 1.573 122.090 120.500 0.027 0.000 2.189 43 R HA -0.003 4.337 4.340 0.000 0.000 0.223 43 R C 1.886 178.188 176.300 0.003 0.000 1.092 43 R CA 1.405 57.514 56.100 0.016 0.000 0.989 43 R CB -0.351 29.967 30.300 0.030 0.000 0.876 43 R HN 0.707 nan 8.270 nan 0.000 0.457 44 S N -0.947 114.759 115.700 0.011 0.000 2.540 44 S HA 0.240 4.710 4.470 0.000 0.000 0.218 44 S C 1.739 176.322 174.600 -0.027 0.000 0.977 44 S CA 0.131 58.329 58.200 -0.002 0.000 0.918 44 S CB 0.939 64.153 63.200 0.023 0.000 0.806 44 S HN 0.241 nan 8.310 nan 0.000 0.496 45 A N 2.116 124.911 122.820 -0.041 0.000 1.978 45 A HA 0.165 4.486 4.320 0.000 0.000 0.220 45 A C 2.249 179.739 177.584 -0.155 0.000 1.170 45 A CA 1.509 53.498 52.037 -0.080 0.000 0.636 45 A CB -1.614 17.339 19.000 -0.078 0.000 0.810 45 A HN 0.655 nan 8.150 nan 0.000 0.448 46 G N -0.689 108.017 108.800 -0.156 0.000 2.462 46 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 46 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 46 G C 1.428 176.227 174.900 -0.168 0.000 1.121 46 G CA 0.937 45.916 45.100 -0.203 0.000 0.758 46 G HN 0.430 nan 8.290 nan 0.000 0.559 47 L N -0.179 120.982 121.223 -0.103 0.000 2.209 47 L HA 0.186 4.526 4.340 0.000 0.000 0.207 47 L C 2.772 179.612 176.870 -0.050 0.000 1.094 47 L CA 1.060 55.861 54.840 -0.064 0.000 0.790 47 L CB -0.266 41.770 42.059 -0.037 0.000 0.932 47 L HN 0.224 nan 8.230 nan 0.000 0.447 48 R N 0.284 120.748 120.500 -0.061 0.000 2.073 48 R HA -0.143 4.197 4.340 0.000 0.000 0.229 48 R C 2.212 178.477 176.300 -0.059 0.000 1.120 48 R CA 1.523 57.605 56.100 -0.029 0.000 0.967 48 R CB -0.309 29.980 30.300 -0.018 0.000 0.862 48 R HN 0.424 nan 8.270 nan 0.000 0.436 49 Q N 0.190 119.866 119.800 -0.207 0.000 2.045 49 Q HA -0.206 4.134 4.340 0.000 0.000 0.206 49 Q C 1.829 177.772 176.000 -0.094 0.000 0.991 49 Q CA 1.854 57.435 55.803 -0.369 0.000 0.851 49 Q CB -0.155 28.020 28.738 -0.938 0.000 0.911 49 Q HN 0.160 nan 8.270 nan 0.000 0.418 50 K N 1.027 121.377 120.400 -0.082 0.000 2.032 50 K HA -0.167 4.153 4.320 0.000 0.000 0.209 50 K C 1.902 178.583 176.600 0.135 0.000 1.048 50 K CA 1.223 57.536 56.287 0.043 0.000 0.927 50 K CB -0.338 32.168 32.500 0.011 0.000 0.712 50 K HN 0.160 nan 8.250 nan 0.000 0.441 51 K N 1.289 121.756 120.400 0.112 0.000 2.097 51 K HA -0.094 4.226 4.320 0.000 0.000 0.205 51 K C 1.712 178.497 176.600 0.308 0.000 1.050 51 K CA 1.196 57.584 56.287 0.168 0.000 0.938 51 K CB 0.178 32.743 32.500 0.108 0.000 0.718 51 K HN 0.092 nan 8.250 nan 0.000 0.442 52 V N -1.417 118.672 119.914 0.291 0.000 3.633 52 V HA 0.151 4.271 4.120 0.000 0.000 0.283 52 V C -0.021 176.254 176.094 0.302 0.000 1.305 52 V CA -0.049 62.472 62.300 0.368 0.000 1.153 52 V CB 0.243 32.245 31.823 0.300 0.000 0.950 52 V HN -0.017 nan 8.190 nan 0.000 0.432 53 T N 4.194 118.964 114.554 0.360 0.000 2.770 53 T HA 0.746 5.096 4.350 0.000 0.000 0.297 53 T C -0.761 174.118 174.700 0.297 0.000 0.997 53 T CA -0.069 62.204 62.100 0.287 0.000 0.949 53 T CB 0.337 69.481 68.868 0.460 0.000 0.941 53 T HN 0.627 nan 8.240 nan 0.000 0.457 54 F N -0.228 119.817 119.950 0.159 0.000 2.817 54 F HA 0.650 5.177 4.527 0.000 0.000 0.317 54 F C -1.256 174.578 175.800 0.056 0.000 1.168 54 F CA -1.629 56.428 58.000 0.096 0.000 0.911 54 F CB 0.736 39.784 39.000 0.081 0.000 1.337 54 F HN 0.164 nan 8.300 nan 0.000 0.464 55 D N 0.955 121.537 120.400 0.304 0.000 2.277 55 D HA 0.440 5.081 4.640 0.000 0.000 0.249 55 D C -0.801 175.634 176.300 0.225 0.000 1.134 55 D CA -0.078 54.020 54.000 0.163 0.000 0.863 55 D CB 0.871 41.740 40.800 0.115 0.000 1.143 55 D HN 0.528 nan 8.370 nan 0.000 0.458 56 R N 2.455 123.025 120.500 0.117 0.000 2.407 56 R HA 0.678 5.018 4.340 0.000 0.000 0.303 56 R C -0.704 175.625 176.300 0.049 0.000 0.981 56 R CA -0.487 55.679 56.100 0.111 0.000 0.905 56 R CB 1.089 31.425 30.300 0.060 0.000 1.099 56 R HN 0.390 nan 8.270 nan 0.000 0.459 57 L N 1.799 123.048 121.223 0.042 0.000 2.408 57 L HA 0.505 4.845 4.340 0.000 0.000 0.268 57 L C -0.550 176.320 176.870 -0.000 0.000 0.986 57 L CA -0.681 54.166 54.840 0.012 0.000 0.820 57 L CB 2.291 44.356 42.059 0.010 0.000 1.303 57 L HN 0.416 nan 8.230 nan 0.000 0.411 58 Q N 1.810 121.598 119.800 -0.019 0.000 2.347 58 Q HA 0.646 4.987 4.340 0.000 0.000 0.271 58 Q C -1.596 174.377 176.000 -0.045 0.000 1.064 58 Q CA -0.640 55.144 55.803 -0.033 0.000 0.800 58 Q CB 3.544 32.244 28.738 -0.062 0.000 1.304 58 Q HN 0.364 nan 8.270 nan 0.000 0.438 59 V N 4.673 124.565 119.914 -0.037 0.000 2.419 59 V HA 0.414 4.534 4.120 0.000 0.000 0.287 59 V C -0.859 175.230 176.094 -0.009 0.000 1.017 59 V CA -0.494 61.782 62.300 -0.039 0.000 0.844 59 V CB 1.329 33.120 31.823 -0.052 0.000 1.011 59 V HN 0.621 nan 8.190 nan 0.000 0.429 60 L N 5.689 126.877 121.223 -0.058 0.000 2.305 60 L HA 0.658 4.998 4.340 0.000 0.000 0.284 60 L C -0.299 176.592 176.870 0.034 0.000 1.013 60 L CA -0.550 54.229 54.840 -0.102 0.000 0.819 60 L CB 1.769 43.568 42.059 -0.434 0.000 1.227 60 L HN 0.670 nan 8.230 nan 0.000 0.417 61 D N 0.329 120.832 120.400 0.171 0.000 2.569 61 D HA 0.169 4.809 4.640 0.000 0.000 0.266 61 D C 0.196 176.579 176.300 0.139 0.000 1.164 61 D CA -0.604 53.472 54.000 0.126 0.000 1.071 61 D CB 0.991 41.859 40.800 0.113 0.000 1.183 61 D HN 0.270 nan 8.370 nan 0.000 0.613 62 D N -1.057 119.356 120.400 0.023 0.000 2.117 62 D HA -0.160 4.480 4.640 0.000 0.000 0.197 62 D C 1.795 178.115 176.300 0.033 0.000 0.987 62 D CA 1.229 55.223 54.000 -0.010 0.000 0.829 62 D CB -0.269 40.471 40.800 -0.100 0.000 0.961 62 D HN 0.413 nan 8.370 nan 0.000 0.460 63 H N -0.779 118.357 119.070 0.110 0.000 2.353 63 H HA -0.175 4.381 4.556 0.000 0.000 0.298 63 H C 1.996 177.366 175.328 0.071 0.000 1.103 63 H CA 1.198 57.301 56.048 0.092 0.000 1.293 63 H CB -0.765 29.072 29.762 0.126 0.000 1.372 63 H HN 0.337 nan 8.280 nan 0.000 0.501 64 Y N 1.715 122.079 120.300 0.106 0.000 2.145 64 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 64 Y C 2.680 178.545 175.900 -0.058 0.000 1.145 64 Y CA 1.622 59.666 58.100 -0.093 0.000 1.148 64 Y CB -0.064 38.273 38.460 -0.204 0.000 0.981 64 Y HN -0.048 nan 8.280 nan 0.000 0.507 65 R N 0.027 120.577 120.500 0.083 0.000 2.090 65 R HA -0.118 4.222 4.340 0.000 0.000 0.228 65 R C 1.782 178.053 176.300 -0.050 0.000 1.110 65 R CA 1.244 57.346 56.100 0.002 0.000 0.973 65 R CB -0.250 30.103 30.300 0.089 0.000 0.869 65 R HN 0.421 nan 8.270 nan 0.000 0.440 66 D N 0.317 120.712 120.400 -0.008 0.000 2.092 66 D HA -0.146 4.494 4.640 0.000 0.000 0.193 66 D C 1.984 178.263 176.300 -0.035 0.000 0.994 66 D CA 1.231 55.230 54.000 -0.001 0.000 0.828 66 D CB -0.346 40.484 40.800 0.050 0.000 0.963 66 D HN -0.015 nan 8.370 nan 0.000 0.450 67 V N 1.246 121.121 119.914 -0.064 0.000 2.332 67 V HA -0.226 3.894 4.120 0.000 0.000 0.248 67 V C 2.493 178.518 176.094 -0.114 0.000 1.055 67 V CA 1.179 63.426 62.300 -0.087 0.000 1.038 67 V CB -0.503 31.239 31.823 -0.136 0.000 0.651 67 V HN 0.128 nan 8.190 nan 0.000 0.450 68 L N 0.228 121.321 121.223 -0.217 0.000 2.046 68 L HA -0.141 4.200 4.340 0.000 0.000 0.208 68 L C 2.365 179.168 176.870 -0.112 0.000 1.077 68 L CA 2.048 56.759 54.840 -0.215 0.000 0.747 68 L CB -0.819 41.043 42.059 -0.328 0.000 0.896 68 L HN 0.215 nan 8.230 nan 0.000 0.432 69 K N -0.450 119.900 120.400 -0.083 0.000 2.057 69 K HA -0.213 4.107 4.320 0.000 0.000 0.207 69 K C 1.972 178.553 176.600 -0.032 0.000 1.049 69 K CA 1.860 58.120 56.287 -0.045 0.000 0.931 69 K CB -0.072 32.411 32.500 -0.028 0.000 0.714 69 K HN 0.492 nan 8.250 nan 0.000 0.440 70 E N 0.215 120.401 120.200 -0.024 0.000 2.058 70 E HA -0.218 4.132 4.350 0.000 0.000 0.194 70 E C 2.057 178.652 176.600 -0.009 0.000 0.997 70 E CA 1.868 58.265 56.400 -0.006 0.000 0.801 70 E CB -0.096 29.613 29.700 0.014 0.000 0.746 70 E HN 0.331 nan 8.360 nan 0.000 0.450 71 M N 0.393 119.984 119.600 -0.014 0.000 2.159 71 M HA -0.165 4.315 4.480 0.000 0.000 0.263 71 M C 2.090 178.358 176.300 -0.052 0.000 1.063 71 M CA 1.413 56.695 55.300 -0.031 0.000 1.110 71 M CB -0.127 32.453 32.600 -0.034 0.000 1.374 71 M HN -0.065 nan 8.290 nan 0.000 0.411 72 K N 0.402 120.772 120.400 -0.050 0.000 2.103 72 K HA -0.007 4.313 4.320 0.000 0.000 0.204 72 K C 2.160 178.742 176.600 -0.031 0.000 1.052 72 K CA 1.214 57.474 56.287 -0.045 0.000 0.945 72 K CB -0.216 32.258 32.500 -0.045 0.000 0.722 72 K HN 0.284 nan 8.250 nan 0.000 0.443 73 A N 1.915 124.719 122.820 -0.025 0.000 1.933 73 A HA -0.188 4.132 4.320 0.000 0.000 0.218 73 A C 1.855 179.427 177.584 -0.020 0.000 1.175 73 A CA 1.452 53.479 52.037 -0.018 0.000 0.628 73 A CB -0.194 18.799 19.000 -0.012 0.000 0.814 73 A HN 0.101 nan 8.150 nan 0.000 0.444 74 K N -0.405 119.978 120.400 -0.027 0.000 2.062 74 K HA 0.006 4.326 4.320 0.000 0.000 0.205 74 K C 2.262 178.837 176.600 -0.042 0.000 1.051 74 K CA 1.115 57.380 56.287 -0.036 0.000 0.941 74 K CB -0.482 31.988 32.500 -0.050 0.000 0.719 74 K HN 0.433 nan 8.250 nan 0.000 0.440 75 A N 1.229 124.022 122.820 -0.044 0.000 2.019 75 A HA -0.105 4.215 4.320 0.000 0.000 0.219 75 A C 2.182 179.755 177.584 -0.019 0.000 1.164 75 A CA 1.559 53.574 52.037 -0.036 0.000 0.644 75 A CB -0.380 18.600 19.000 -0.034 0.000 0.805 75 A HN 0.167 nan 8.150 nan 0.000 0.449 76 S N -0.468 115.222 115.700 -0.017 0.000 2.515 76 S HA -0.079 4.391 4.470 0.000 0.000 0.231 76 S C 1.902 176.497 174.600 -0.008 0.000 0.987 76 S CA 1.477 59.672 58.200 -0.008 0.000 0.936 76 S CB -0.369 62.826 63.200 -0.008 0.000 0.766 76 S HN 0.904 nan 8.310 nan 0.000 0.528 77 T N -0.925 113.621 114.554 -0.014 0.000 3.107 77 T HA 0.206 4.556 4.350 0.000 0.000 0.249 77 T C 0.438 175.129 174.700 -0.015 0.000 1.096 77 T CA -0.129 61.963 62.100 -0.014 0.000 1.012 77 T CB -0.225 68.632 68.868 -0.017 0.000 0.977 77 T HN 0.006 nan 8.240 nan 0.000 0.527 78 V N 2.149 122.053 119.914 -0.017 0.000 2.461 78 V HA 0.363 4.483 4.120 0.000 0.000 0.275 78 V C 0.174 176.264 176.094 -0.008 0.000 1.047 78 V CA -0.842 61.447 62.300 -0.019 0.000 0.955 78 V CB 1.067 32.875 31.823 -0.025 0.000 0.988 78 V HN 0.367 nan 8.190 nan 0.000 0.471 79 K N 3.932 124.327 120.400 -0.008 0.000 2.265 79 K HA 0.736 5.056 4.320 0.000 0.000 0.267 79 K C -0.489 176.110 176.600 -0.001 0.000 0.994 79 K CA -0.379 55.909 56.287 0.000 0.000 0.860 79 K CB 1.327 33.828 32.500 0.003 0.000 1.099 79 K HN 0.830 nan 8.250 nan 0.000 0.448 80 A N 4.258 127.081 122.820 0.005 0.000 2.350 80 A HA 0.459 4.779 4.320 0.000 0.000 0.324 80 A C -1.131 176.465 177.584 0.019 0.000 1.118 80 A CA -0.886 51.154 52.037 0.004 0.000 0.783 80 A CB 0.942 19.939 19.000 -0.005 0.000 1.236 80 A HN 0.812 nan 8.150 nan 0.000 0.457 81 K N 2.242 122.656 120.400 0.024 0.000 2.156 81 K HA 0.579 4.899 4.320 0.000 0.000 0.254 81 K C -1.040 175.582 176.600 0.037 0.000 0.950 81 K CA -0.745 55.560 56.287 0.030 0.000 0.849 81 K CB 1.297 33.811 32.500 0.023 0.000 1.100 81 K HN 0.401 nan 8.250 nan 0.000 0.434 82 L N 2.784 124.029 121.223 0.037 0.000 2.525 82 L HA 0.061 4.401 4.340 0.000 0.000 0.278 82 L C -0.415 176.440 176.870 -0.025 0.000 1.218 82 L CA 0.173 55.025 54.840 0.020 0.000 0.878 82 L CB -0.013 42.063 42.059 0.028 0.000 1.127 82 L HN 0.632 nan 8.230 nan 0.000 0.492 83 L N 3.207 124.391 121.223 -0.065 0.000 2.343 83 L HA 0.431 4.771 4.340 0.000 0.000 0.275 83 L C 0.397 177.155 176.870 -0.187 0.000 1.056 83 L CA 0.210 54.992 54.840 -0.095 0.000 0.804 83 L CB 1.597 43.608 42.059 -0.080 0.000 1.203 83 L HN 0.820 nan 8.230 nan 0.000 0.440 84 S N 1.528 117.130 115.700 -0.163 0.000 2.603 84 S HA 0.224 4.694 4.470 0.000 0.000 0.268 84 S C 1.287 175.743 174.600 -0.241 0.000 1.317 84 S CA -0.580 57.505 58.200 -0.193 0.000 1.012 84 S CB 1.041 64.166 63.200 -0.124 0.000 0.926 84 S HN 0.364 nan 8.310 nan 0.000 0.539 85 V N 2.209 121.951 119.914 -0.287 0.000 2.324 85 V HA -0.192 3.928 4.120 0.000 0.000 0.250 85 V C 2.610 178.576 176.094 -0.214 0.000 1.060 85 V CA 2.498 64.610 62.300 -0.312 0.000 1.042 85 V CB -1.452 30.132 31.823 -0.398 0.000 0.650 85 V HN 0.887 nan 8.190 nan 0.000 0.450 86 E N 0.212 120.316 120.200 -0.159 0.000 2.051 86 E HA -0.201 4.149 4.350 0.000 0.000 0.192 86 E C 2.219 178.743 176.600 -0.127 0.000 0.991 86 E CA 1.518 57.846 56.400 -0.120 0.000 0.799 86 E CB -0.307 29.342 29.700 -0.085 0.000 0.748 86 E HN 0.705 nan 8.360 nan 0.000 0.449 87 E N 0.314 120.432 120.200 -0.136 0.000 2.051 87 E HA -0.182 4.168 4.350 0.000 0.000 0.192 87 E C 2.094 178.574 176.600 -0.200 0.000 0.991 87 E CA 1.024 57.335 56.400 -0.147 0.000 0.799 87 E CB -0.216 29.405 29.700 -0.132 0.000 0.748 87 E HN 0.281 nan 8.360 nan 0.000 0.449 88 A N 0.864 123.558 122.820 -0.210 0.000 1.933 88 A HA -0.200 4.121 4.320 0.000 0.000 0.218 88 A C 2.421 179.887 177.584 -0.198 0.000 1.175 88 A CA 1.230 53.130 52.037 -0.227 0.000 0.628 88 A CB -0.878 17.995 19.000 -0.210 0.000 0.814 88 A HN 0.368 nan 8.150 nan 0.000 0.444 89 C N -0.235 118.966 119.300 -0.165 0.000 2.425 89 C HA -0.044 4.416 4.460 0.000 0.000 0.277 89 C C 2.454 177.369 174.990 -0.126 0.000 1.280 89 C CA 1.187 60.126 59.018 -0.132 0.000 1.744 89 C CB -0.704 26.966 27.740 -0.117 0.000 1.989 89 C HN 0.485 nan 8.230 nan 0.000 0.491 90 K N 0.952 121.277 120.400 -0.126 0.000 2.432 90 K HA 0.133 4.454 4.320 0.000 0.000 0.196 90 K C 1.419 177.954 176.600 -0.108 0.000 1.038 90 K CA 0.654 56.885 56.287 -0.094 0.000 0.986 90 K CB -0.379 32.078 32.500 -0.071 0.000 0.782 90 K HN 0.541 nan 8.250 nan 0.000 0.485 91 L N 0.942 122.044 121.223 -0.202 0.000 2.554 91 L HA 0.015 4.355 4.340 0.000 0.000 0.226 91 L C 0.352 177.088 176.870 -0.223 0.000 1.137 91 L CA 0.246 54.914 54.840 -0.286 0.000 0.863 91 L CB -0.248 41.521 42.059 -0.483 0.000 0.985 91 L HN -0.095 nan 8.230 nan 0.000 0.451 92 T N 1.745 116.195 114.554 -0.175 0.000 2.794 92 T HA 0.195 4.545 4.350 0.000 0.000 0.296 92 T C -2.304 172.248 174.700 -0.247 0.000 0.949 92 T CA -1.140 60.851 62.100 -0.182 0.000 1.101 92 T CB 0.876 69.659 68.868 -0.141 0.000 0.905 92 T HN -0.144 nan 8.240 nan 0.000 0.516 93 P HA 0.099 nan 4.420 nan 0.000 0.265 93 P C -1.862 175.148 177.300 -0.483 0.000 1.193 93 P CA -1.252 61.534 63.100 -0.523 0.000 0.765 93 P CB 0.127 31.409 31.700 -0.696 0.000 0.823 94 P HA -0.169 nan 4.420 nan 0.000 0.220 94 P C 0.537 177.813 177.300 -0.041 0.000 1.144 94 P CA 1.696 64.689 63.100 -0.179 0.000 0.800 94 P CB -0.413 31.192 31.700 -0.157 0.000 0.772 95 H N -4.892 114.065 119.070 -0.189 0.000 2.755 95 H HA 0.394 4.951 4.556 0.000 0.000 0.273 95 H C 0.658 175.920 175.328 -0.111 0.000 1.055 95 H CA -0.488 55.486 56.048 -0.123 0.000 1.191 95 H CB -0.189 29.509 29.762 -0.106 0.000 1.536 95 H HN -0.149 nan 8.280 nan 0.000 0.529 96 S N 1.503 116.992 115.700 -0.351 0.000 2.549 96 S HA 0.322 4.792 4.470 0.000 0.000 0.286 96 S C 0.864 175.372 174.600 -0.154 0.000 1.314 96 S CA -0.285 57.741 58.200 -0.291 0.000 1.062 96 S CB -0.053 62.981 63.200 -0.278 0.000 0.865 96 S HN 0.629 nan 8.310 nan 0.000 0.498 97 A N 5.327 128.060 122.820 -0.145 0.000 2.580 97 A HA 0.146 4.466 4.320 0.000 0.000 0.244 97 A C 0.722 178.285 177.584 -0.036 0.000 1.045 97 A CA 0.177 52.176 52.037 -0.064 0.000 0.761 97 A CB -0.296 18.686 19.000 -0.029 0.000 0.962 97 A HN 0.904 nan 8.150 nan 0.000 0.512 98 K N 2.541 122.913 120.400 -0.047 0.000 2.286 98 K HA 0.298 4.618 4.320 0.000 0.000 0.256 98 K C 0.524 177.033 176.600 -0.151 0.000 0.999 98 K CA 0.133 56.359 56.287 -0.101 0.000 0.908 98 K CB 0.282 32.723 32.500 -0.098 0.000 0.981 98 K HN 0.475 nan 8.250 nan 0.000 0.500 99 S N -0.248 115.243 115.700 -0.349 0.000 2.608 99 S HA 0.042 4.512 4.470 0.000 0.000 0.261 99 S C 0.511 174.912 174.600 -0.332 0.000 1.314 99 S CA -0.538 57.424 58.200 -0.396 0.000 0.992 99 S CB 0.457 63.071 63.200 -0.977 0.000 0.935 99 S HN 0.647 nan 8.310 nan 0.000 0.564 100 K N 1.237 121.410 120.400 -0.378 0.000 2.444 100 K HA 0.101 4.421 4.320 0.000 0.000 0.193 100 K C -0.509 175.618 176.600 -0.788 0.000 1.024 100 K CA 0.437 56.373 56.287 -0.585 0.000 1.077 100 K CB 0.006 32.074 32.500 -0.720 0.000 0.833 100 K HN 0.540 nan 8.250 nan 0.000 0.517 101 F N 0.758 120.520 119.950 -0.312 0.000 2.928 101 F HA 0.274 4.801 4.527 0.000 0.000 0.337 101 F C 0.860 176.566 175.800 -0.156 0.000 1.259 101 F CA -0.701 57.132 58.000 -0.279 0.000 1.267 101 F CB 0.936 39.613 39.000 -0.539 0.000 0.986 101 F HN 0.091 nan 8.300 nan 0.000 0.507 102 G N 1.156 109.924 108.800 -0.053 0.000 2.256 102 G HA2 -0.268 3.692 3.960 0.000 0.000 0.272 102 G HA3 -0.268 3.692 3.960 0.000 0.000 0.272 102 G C -0.542 174.464 174.900 0.178 0.000 1.076 102 G CA 0.315 45.443 45.100 0.047 0.000 0.882 102 G HN 0.716 nan 8.290 nan 0.000 0.497 103 Y N -3.452 116.845 120.300 -0.006 0.000 2.662 103 Y HA 0.674 5.224 4.550 0.000 0.000 0.334 103 Y C 0.316 176.218 175.900 0.003 0.000 1.185 103 Y CA -0.903 57.198 58.100 0.002 0.000 1.074 103 Y CB 0.263 38.731 38.460 0.013 0.000 1.330 103 Y HN 0.768 nan 8.280 nan 0.000 0.458 104 G N 0.157 109.033 108.800 0.127 0.000 3.075 104 G HA2 0.567 4.527 3.960 0.000 0.000 0.253 104 G HA3 0.567 4.527 3.960 0.000 0.000 0.253 104 G C 0.279 175.242 174.900 0.106 0.000 1.353 104 G CA -0.733 44.387 45.100 0.034 0.000 1.051 104 G HN 1.259 nan 8.290 nan 0.000 0.553 105 A N -0.613 122.219 122.820 0.021 0.000 1.930 105 A HA 0.057 4.378 4.320 0.000 0.000 0.217 105 A C 2.139 179.714 177.584 -0.016 0.000 1.175 105 A CA 1.766 53.798 52.037 -0.010 0.000 0.627 105 A CB -0.329 18.618 19.000 -0.088 0.000 0.815 105 A HN 0.543 nan 8.150 nan 0.000 0.443 106 K N -0.266 120.127 120.400 -0.012 0.000 2.217 106 K HA -0.078 4.242 4.320 0.000 0.000 0.202 106 K C 1.397 177.997 176.600 0.000 0.000 1.051 106 K CA 1.028 57.302 56.287 -0.022 0.000 0.952 106 K CB -0.130 32.358 32.500 -0.020 0.000 0.736 106 K HN 0.460 nan 8.250 nan 0.000 0.453 107 D N 0.578 121.004 120.400 0.043 0.000 2.104 107 D HA -0.162 4.479 4.640 0.000 0.000 0.194 107 D C 1.907 178.210 176.300 0.005 0.000 0.994 107 D CA 1.268 55.298 54.000 0.050 0.000 0.830 107 D CB 0.127 41.019 40.800 0.154 0.000 0.959 107 D HN -0.058 nan 8.370 nan 0.000 0.452 108 V N 1.318 121.255 119.914 0.038 0.000 2.261 108 V HA -0.242 3.879 4.120 0.000 0.000 0.246 108 V C 2.455 178.518 176.094 -0.051 0.000 1.047 108 V CA 1.645 63.939 62.300 -0.011 0.000 1.015 108 V CB -0.378 31.468 31.823 0.038 0.000 0.642 108 V HN 0.150 nan 8.190 nan 0.000 0.446 109 R N 0.327 120.796 120.500 -0.052 0.000 2.189 109 R HA -0.062 4.278 4.340 0.000 0.000 0.223 109 R C 1.570 177.839 176.300 -0.052 0.000 1.092 109 R CA 1.055 57.116 56.100 -0.066 0.000 0.989 109 R CB -0.303 29.947 30.300 -0.084 0.000 0.876 109 R HN 0.504 nan 8.270 nan 0.000 0.457 110 N N 0.850 119.524 118.700 -0.043 0.000 2.322 110 N HA 0.025 4.765 4.740 0.000 0.000 0.194 110 N C -0.167 175.318 175.510 -0.042 0.000 1.126 110 N CA 0.244 53.272 53.050 -0.036 0.000 0.845 110 N CB 0.375 38.846 38.487 -0.026 0.000 0.976 110 N HN 0.003 nan 8.380 nan 0.000 0.475 111 L N 0.625 121.814 121.223 -0.057 0.000 3.742 111 L HA -0.215 4.126 4.340 0.000 0.000 0.431 111 L C 0.608 177.441 176.870 -0.062 0.000 1.220 111 L CA 0.417 55.218 54.840 -0.066 0.000 0.863 111 L CB -3.449 38.576 42.059 -0.055 0.000 1.751 111 L HN 0.183 nan 8.230 nan 0.000 0.922 112 S N -0.967 114.693 115.700 -0.066 0.000 2.568 112 S HA 0.259 4.729 4.470 0.000 0.000 0.282 112 S C 1.614 176.167 174.600 -0.078 0.000 1.338 112 S CA 0.140 58.304 58.200 -0.058 0.000 1.045 112 S CB 1.474 64.647 63.200 -0.047 0.000 0.873 112 S HN 0.548 nan 8.310 nan 0.000 0.516 113 S N 2.813 118.483 115.700 -0.051 0.000 2.399 113 S HA -0.168 4.302 4.470 0.000 0.000 0.231 113 S C 1.682 176.245 174.600 -0.061 0.000 1.022 113 S CA 1.121 59.296 58.200 -0.042 0.000 0.983 113 S CB -0.537 62.651 63.200 -0.021 0.000 0.803 113 S HN 0.837 nan 8.310 nan 0.000 0.480 114 K N 1.486 121.841 120.400 -0.075 0.000 2.025 114 K HA 0.088 4.408 4.320 0.000 0.000 0.207 114 K C 2.414 178.840 176.600 -0.289 0.000 1.049 114 K CA 1.055 57.291 56.287 -0.086 0.000 0.933 114 K CB -0.551 31.940 32.500 -0.014 0.000 0.714 114 K HN 0.443 nan 8.250 nan 0.000 0.438 115 A N 0.408 122.927 122.820 -0.502 0.000 1.855 115 A HA -0.130 4.190 4.320 0.000 0.000 0.215 115 A C 2.217 179.519 177.584 -0.470 0.000 1.191 115 A CA 1.592 53.033 52.037 -0.994 0.000 0.613 115 A CB -0.880 17.708 19.000 -0.687 0.000 0.829 115 A HN 0.211 nan 8.150 nan 0.000 0.442 116 V N 0.916 120.686 119.914 -0.239 0.000 2.407 116 V HA -0.274 3.846 4.120 0.000 0.000 0.248 116 V C 2.064 178.168 176.094 0.017 0.000 1.055 116 V CA 2.466 64.693 62.300 -0.121 0.000 1.049 116 V CB -0.945 30.852 31.823 -0.044 0.000 0.662 116 V HN 0.682 nan 8.190 nan 0.000 0.455 117 N N -1.234 117.479 118.700 0.022 0.000 2.166 117 N HA -0.220 4.521 4.740 0.000 0.000 0.186 117 N C 1.893 177.452 175.510 0.081 0.000 1.019 117 N CA 1.332 54.428 53.050 0.078 0.000 0.856 117 N CB -0.273 38.237 38.487 0.038 0.000 0.993 117 N HN 0.636 nan 8.380 nan 0.000 0.426 118 H N 1.234 120.261 119.070 -0.070 0.000 2.363 118 H HA 0.014 4.570 4.556 0.000 0.000 0.301 118 H C 2.128 177.438 175.328 -0.030 0.000 1.074 118 H CA 0.961 56.983 56.048 -0.042 0.000 1.354 118 H CB 0.113 29.897 29.762 0.036 0.000 1.397 118 H HN 0.155 nan 8.280 nan 0.000 0.516 119 I N 0.581 121.069 120.570 -0.137 0.000 2.208 119 I HA -0.304 3.866 4.170 0.000 0.000 0.245 119 I C 2.569 178.587 176.117 -0.166 0.000 1.097 119 I CA 1.071 62.257 61.300 -0.190 0.000 1.363 119 I CB -0.390 37.485 38.000 -0.209 0.000 1.051 119 I HN 0.366 nan 8.210 nan 0.000 0.413 120 H N 0.077 119.107 119.070 -0.067 0.000 2.387 120 H HA -0.099 4.457 4.556 0.000 0.000 0.299 120 H C 2.552 177.898 175.328 0.029 0.000 1.090 120 H CA 1.874 57.920 56.048 -0.003 0.000 1.332 120 H CB -0.106 29.643 29.762 -0.022 0.000 1.386 120 H HN 0.408 nan 8.280 nan 0.000 0.516 121 S N 0.107 115.841 115.700 0.056 0.000 2.470 121 S HA -0.022 4.448 4.470 0.000 0.000 0.225 121 S C 2.252 176.799 174.600 -0.089 0.000 1.006 121 S CA 0.655 58.847 58.200 -0.013 0.000 0.934 121 S CB -0.534 62.644 63.200 -0.037 0.000 0.778 121 S HN 0.070 nan 8.310 nan 0.000 0.517 122 V N 0.853 120.659 119.914 -0.179 0.000 2.307 122 V HA -0.105 4.015 4.120 0.000 0.000 0.245 122 V C 2.235 178.327 176.094 -0.004 0.000 1.045 122 V CA 1.624 63.830 62.300 -0.157 0.000 1.024 122 V CB -1.244 30.448 31.823 -0.217 0.000 0.651 122 V HN 0.685 nan 8.190 nan 0.000 0.449 123 W N 1.621 122.843 121.300 -0.129 0.000 2.315 123 W HA -0.292 4.368 4.660 0.000 0.000 0.323 123 W C 2.616 179.103 176.519 -0.054 0.000 1.233 123 W CA 2.516 59.813 57.345 -0.080 0.000 1.267 123 W CB -0.191 29.229 29.460 -0.066 0.000 1.160 123 W HN 0.223 nan 8.180 nan 0.000 0.474 124 K N 0.446 120.875 120.400 0.049 0.000 2.044 124 K HA -0.301 4.019 4.320 0.000 0.000 0.210 124 K C 1.746 178.272 176.600 -0.124 0.000 1.049 124 K CA 2.415 58.672 56.287 -0.051 0.000 0.927 124 K CB -0.667 31.851 32.500 0.029 0.000 0.713 124 K HN 0.082 nan 8.250 nan 0.000 0.443 125 D N 0.113 120.452 120.400 -0.101 0.000 2.144 125 D HA -0.140 4.500 4.640 0.000 0.000 0.199 125 D C 1.974 178.183 176.300 -0.152 0.000 0.984 125 D CA 0.907 54.842 54.000 -0.108 0.000 0.834 125 D CB 0.064 40.809 40.800 -0.091 0.000 0.955 125 D HN 0.218 nan 8.370 nan 0.000 0.465 126 L N -0.062 121.035 121.223 -0.211 0.000 2.083 126 L HA -0.140 4.200 4.340 0.000 0.000 0.209 126 L C 2.315 178.998 176.870 -0.311 0.000 1.083 126 L CA 0.719 55.397 54.840 -0.271 0.000 0.752 126 L CB -0.340 41.502 42.059 -0.362 0.000 0.899 126 L HN 0.243 nan 8.230 nan 0.000 0.433 127 L N -0.993 120.005 121.223 -0.376 0.000 2.313 127 L HA -0.106 4.234 4.340 0.000 0.000 0.214 127 L C 1.677 178.437 176.870 -0.185 0.000 1.119 127 L CA 0.866 55.516 54.840 -0.317 0.000 0.809 127 L CB -0.225 41.627 42.059 -0.345 0.000 0.933 127 L HN 0.284 nan 8.230 nan 0.000 0.449 128 E N -1.265 118.843 120.200 -0.153 0.000 2.526 128 E HA 0.050 4.401 4.350 0.000 0.000 0.208 128 E C -0.264 176.286 176.600 -0.084 0.000 0.997 128 E CA -0.066 56.273 56.400 -0.101 0.000 0.961 128 E CB 0.730 30.381 29.700 -0.080 0.000 1.030 128 E HN 0.105 nan 8.360 nan 0.000 0.483 129 D N 0.433 120.775 120.400 -0.098 0.000 2.616 129 D HA 0.038 4.678 4.640 0.000 0.000 0.238 129 D C -0.067 176.183 176.300 -0.084 0.000 1.354 129 D CA -0.195 53.759 54.000 -0.076 0.000 0.970 129 D CB 1.383 42.143 40.800 -0.067 0.000 1.369 129 D HN -0.019 nan 8.370 nan 0.000 0.585 130 T N 0.079 114.592 114.554 -0.069 0.000 3.174 130 T HA 0.228 4.578 4.350 0.000 0.000 0.269 130 T C 1.273 175.944 174.700 -0.048 0.000 1.017 130 T CA 0.452 62.512 62.100 -0.067 0.000 0.899 130 T CB -0.018 68.814 68.868 -0.060 0.000 1.077 130 T HN 0.185 nan 8.240 nan 0.000 0.552 131 V N -2.511 117.379 119.914 -0.040 0.000 3.058 131 V HA 0.331 4.452 4.120 0.000 0.000 0.233 131 V C 0.832 176.917 176.094 -0.015 0.000 1.255 131 V CA -0.043 62.243 62.300 -0.024 0.000 1.267 131 V CB -0.734 31.077 31.823 -0.020 0.000 1.049 131 V HN 0.271 nan 8.190 nan 0.000 0.486 132 T N 4.786 119.330 114.554 -0.017 0.000 2.793 132 T HA 0.298 4.648 4.350 0.000 0.000 0.289 132 T C -2.400 172.300 174.700 0.001 0.000 0.956 132 T CA -0.102 61.996 62.100 -0.003 0.000 1.177 132 T CB 0.512 69.377 68.868 -0.006 0.000 0.897 132 T HN 0.394 nan 8.240 nan 0.000 0.533 133 P HA 0.223 nan 4.420 nan 0.000 0.269 133 P C -0.170 177.137 177.300 0.011 0.000 1.209 133 P CA -0.322 62.796 63.100 0.029 0.000 0.776 133 P CB 0.450 32.209 31.700 0.099 0.000 0.876 134 I N 1.753 122.314 120.570 -0.015 0.000 2.396 134 I HA 0.164 4.334 4.170 0.000 0.000 0.292 134 I C 0.886 176.997 176.117 -0.011 0.000 0.999 134 I CA -0.410 60.885 61.300 -0.009 0.000 1.310 134 I CB 0.781 38.766 38.000 -0.025 0.000 1.404 134 I HN 0.329 nan 8.210 nan 0.000 0.496 135 D N 3.949 124.356 120.400 0.011 0.000 2.399 135 D HA 0.227 4.867 4.640 0.000 0.000 0.241 135 D C -0.399 175.877 176.300 -0.040 0.000 1.133 135 D CA 0.297 54.292 54.000 -0.007 0.000 0.890 135 D CB 0.812 41.624 40.800 0.019 0.000 1.201 135 D HN 0.623 nan 8.370 nan 0.000 0.432 136 T N -0.863 113.638 114.554 -0.088 0.000 2.909 136 T HA 0.537 4.887 4.350 0.000 0.000 0.299 136 T C -0.407 174.143 174.700 -0.250 0.000 1.073 136 T CA -0.993 61.011 62.100 -0.159 0.000 0.999 136 T CB 1.511 70.312 68.868 -0.112 0.000 1.098 136 T HN 0.200 nan 8.240 nan 0.000 0.477 137 T N 2.719 116.960 114.554 -0.522 0.000 2.845 137 T HA 0.534 4.884 4.350 0.000 0.000 0.288 137 T C -0.161 174.259 174.700 -0.467 0.000 0.980 137 T CA -0.559 61.195 62.100 -0.577 0.000 1.071 137 T CB 0.544 68.875 68.868 -0.897 0.000 0.941 137 T HN 0.721 nan 8.240 nan 0.000 0.487 138 I N 4.378 124.851 120.570 -0.161 0.000 2.339 138 I HA 0.478 4.648 4.170 0.000 0.000 0.290 138 I C -0.851 175.305 176.117 0.065 0.000 0.994 138 I CA -0.705 60.597 61.300 0.003 0.000 1.191 138 I CB 0.502 38.549 38.000 0.078 0.000 1.343 138 I HN 0.412 nan 8.210 nan 0.000 0.458 139 M N 6.356 126.052 119.600 0.159 0.000 2.619 139 M HA 0.555 5.035 4.480 0.000 0.000 0.297 139 M C -0.612 175.762 176.300 0.124 0.000 1.229 139 M CA -0.656 54.742 55.300 0.164 0.000 0.860 139 M CB 1.856 34.618 32.600 0.270 0.000 1.741 139 M HN 0.585 nan 8.290 nan 0.000 0.462 140 A N 1.840 124.712 122.820 0.086 0.000 2.274 140 A HA 0.535 4.855 4.320 0.000 0.000 0.309 140 A C -0.206 177.419 177.584 0.069 0.000 1.226 140 A CA -0.645 51.434 52.037 0.069 0.000 0.853 140 A CB 0.402 19.429 19.000 0.044 0.000 1.146 140 A HN 0.757 nan 8.150 nan 0.000 0.518 141 K N 2.083 122.525 120.400 0.070 0.000 2.401 141 K HA 0.061 4.381 4.320 0.000 0.000 0.278 141 K C -0.665 175.953 176.600 0.029 0.000 1.018 141 K CA 0.285 56.600 56.287 0.047 0.000 0.981 141 K CB 0.396 32.930 32.500 0.057 0.000 0.933 141 K HN 0.730 nan 8.250 nan 0.000 0.477 142 N N 2.966 121.657 118.700 -0.015 0.000 2.500 142 N HA 0.093 4.834 4.740 0.000 0.000 0.236 142 N C -1.159 174.247 175.510 -0.173 0.000 1.022 142 N CA -0.271 52.736 53.050 -0.072 0.000 0.935 142 N CB 0.903 39.346 38.487 -0.073 0.000 1.147 142 N HN 0.398 nan 8.380 nan 0.000 0.512 143 E N 0.959 121.035 120.200 -0.207 0.000 2.266 143 E HA 0.402 4.752 4.350 0.000 0.000 0.268 143 E C -0.931 175.254 176.600 -0.691 0.000 0.879 143 E CA -0.963 55.188 56.400 -0.417 0.000 0.762 143 E CB 2.517 32.024 29.700 -0.322 0.000 1.199 143 E HN 0.106 nan 8.360 nan 0.000 0.422 144 V N 3.553 122.934 119.914 -0.888 0.000 2.439 144 V HA 0.432 4.552 4.120 0.000 0.000 0.282 144 V C -0.670 174.832 176.094 -0.986 0.000 1.039 144 V CA -0.126 61.666 62.300 -0.847 0.000 0.913 144 V CB -0.001 31.405 31.823 -0.695 0.000 0.983 144 V HN 0.525 nan 8.190 nan 0.000 0.460 145 F N 2.362 121.977 119.950 -0.559 0.000 2.764 145 F HA 0.693 5.220 4.527 0.000 0.000 0.347 145 F C 0.073 175.709 175.800 -0.273 0.000 1.151 145 F CA -0.780 56.968 58.000 -0.420 0.000 1.021 145 F CB 1.355 40.092 39.000 -0.439 0.000 1.438 145 F HN 0.513 nan 8.300 nan 0.000 0.516 146 C N 2.293 121.719 119.300 0.209 0.000 2.455 146 C HA 0.755 5.215 4.460 0.000 0.000 0.320 146 C C -0.289 174.916 174.990 0.359 0.000 1.226 146 C CA -0.881 58.289 59.018 0.252 0.000 1.569 146 C CB 0.126 27.959 27.740 0.155 0.000 2.200 146 C HN 0.758 nan 8.230 nan 0.000 0.491 147 V N 4.878 125.020 119.914 0.380 0.000 2.678 147 V HA 0.132 4.252 4.120 0.000 0.000 0.304 147 V C 0.095 176.271 176.094 0.137 0.000 1.086 147 V CA 0.615 63.053 62.300 0.231 0.000 1.246 147 V CB -0.255 31.639 31.823 0.118 0.000 0.861 147 V HN 1.033 nan 8.190 nan 0.000 0.491 155 K N 3.273 123.692 120.400 0.031 0.000 2.436 155 K HA 0.164 4.484 4.320 0.000 0.000 0.275 155 K C -1.975 174.650 176.600 0.042 0.000 0.999 155 K CA -1.055 55.213 56.287 -0.032 0.000 0.980 155 K CB 0.407 32.751 32.500 -0.259 0.000 0.919 155 K HN 0.254 nan 8.250 nan 0.000 0.484 156 P HA 0.100 nan 4.420 nan 0.000 0.279 156 P C -1.153 176.186 177.300 0.065 0.000 1.252 156 P CA -0.600 62.523 63.100 0.038 0.000 0.811 156 P CB 0.822 32.527 31.700 0.008 0.000 1.035 157 A N 2.401 125.269 122.820 0.081 0.000 2.546 157 A HA 0.086 4.406 4.320 0.000 0.000 0.243 157 A C 0.604 178.239 177.584 0.085 0.000 1.063 157 A CA 0.088 52.184 52.037 0.100 0.000 0.757 157 A CB -0.517 18.531 19.000 0.079 0.000 0.991 157 A HN 0.410 nan 8.150 nan 0.000 0.503 158 R N 0.402 120.971 120.500 0.116 0.000 2.756 158 R HA 0.354 4.694 4.340 0.000 0.000 0.264 158 R C -0.359 176.000 176.300 0.100 0.000 1.026 158 R CA 0.113 56.282 56.100 0.114 0.000 1.121 158 R CB -0.073 30.311 30.300 0.140 0.000 0.999 158 R HN 0.560 nan 8.270 nan 0.000 0.449 159 L N 2.533 123.820 121.223 0.107 0.000 2.334 159 L HA 0.575 4.915 4.340 0.000 0.000 0.272 159 L C -0.630 176.329 176.870 0.149 0.000 1.020 159 L CA -0.579 54.328 54.840 0.111 0.000 0.812 159 L CB 1.560 43.674 42.059 0.091 0.000 1.264 159 L HN 0.556 nan 8.230 nan 0.000 0.439 160 I N 1.878 122.556 120.570 0.179 0.000 2.466 160 I HA 0.587 4.757 4.170 0.000 0.000 0.289 160 I C -1.279 175.037 176.117 0.331 0.000 1.026 160 I CA -0.307 61.136 61.300 0.239 0.000 1.078 160 I CB 1.774 39.895 38.000 0.201 0.000 1.249 160 I HN 0.195 nan 8.210 nan 0.000 0.429 161 V N 8.768 128.864 119.914 0.303 0.000 2.409 161 V HA 0.599 4.720 4.120 0.000 0.000 0.291 161 V C -0.794 175.476 176.094 0.292 0.000 1.020 161 V CA -0.495 61.936 62.300 0.219 0.000 0.848 161 V CB 0.996 32.920 31.823 0.167 0.000 0.990 161 V HN 0.583 nan 8.190 nan 0.000 0.430 162 F N 4.991 124.983 119.950 0.070 0.000 2.596 162 F HA 0.877 5.404 4.527 0.000 0.000 0.311 162 F C -3.045 172.792 175.800 0.061 0.000 1.116 162 F CA -2.746 55.294 58.000 0.067 0.000 0.957 162 F CB 1.630 40.660 39.000 0.051 0.000 1.250 162 F HN 0.296 nan 8.300 nan 0.000 0.444 163 P HA 0.121 nan 4.420 nan 0.000 0.274 163 P C -0.784 176.615 177.300 0.164 0.000 1.256 163 P CA -0.088 63.070 63.100 0.097 0.000 0.795 163 P CB 1.029 32.801 31.700 0.120 0.000 1.038 164 D N -0.595 119.891 120.400 0.144 0.000 2.378 164 D HA -0.074 4.566 4.640 0.000 0.000 0.238 164 D C 1.347 177.770 176.300 0.207 0.000 1.180 164 D CA -0.293 53.821 54.000 0.190 0.000 0.895 164 D CB 0.235 41.205 40.800 0.282 0.000 1.192 164 D HN 0.101 nan 8.370 nan 0.000 0.438 165 L N 3.089 124.414 121.223 0.171 0.000 2.137 165 L HA -0.037 4.303 4.340 0.000 0.000 0.213 165 L C 1.987 178.992 176.870 0.225 0.000 1.085 165 L CA 2.567 57.495 54.840 0.148 0.000 0.760 165 L CB -1.055 41.037 42.059 0.054 0.000 0.893 165 L HN 0.661 nan 8.230 nan 0.000 0.434 166 G N -1.599 107.398 108.800 0.328 0.000 2.402 166 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 166 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 166 G C 1.522 176.507 174.900 0.142 0.000 1.162 166 G CA 0.860 46.154 45.100 0.322 0.000 0.777 166 G HN 0.337 nan 8.290 nan 0.000 0.539 167 V N 0.857 120.856 119.914 0.142 0.000 2.407 167 V HA -0.157 3.963 4.120 0.000 0.000 0.248 167 V C 2.923 179.085 176.094 0.115 0.000 1.055 167 V CA 1.818 64.181 62.300 0.104 0.000 1.049 167 V CB -0.427 31.454 31.823 0.097 0.000 0.662 167 V HN 0.333 nan 8.190 nan 0.000 0.455 168 R N -0.328 120.246 120.500 0.124 0.000 2.092 168 R HA -0.083 4.257 4.340 0.000 0.000 0.231 168 R C 2.235 178.574 176.300 0.065 0.000 1.119 168 R CA 1.304 57.468 56.100 0.107 0.000 0.970 168 R CB -0.597 29.762 30.300 0.098 0.000 0.864 168 R HN 0.431 nan 8.270 nan 0.000 0.440 169 V N 0.765 120.708 119.914 0.048 0.000 2.295 169 V HA -0.308 3.812 4.120 0.000 0.000 0.246 169 V C 2.587 178.668 176.094 -0.022 0.000 1.049 169 V CA 1.620 63.912 62.300 -0.014 0.000 1.024 169 V CB -0.587 31.219 31.823 -0.029 0.000 0.648 169 V HN 0.423 nan 8.190 nan 0.000 0.447 170 C N -0.109 119.213 119.300 0.038 0.000 2.413 170 C HA -0.183 4.277 4.460 0.000 0.000 0.276 170 C C 2.713 177.817 174.990 0.190 0.000 1.236 170 C CA 1.162 60.260 59.018 0.133 0.000 1.735 170 C CB -1.059 26.844 27.740 0.272 0.000 2.031 170 C HN 0.622 nan 8.230 nan 0.000 0.474 171 E N 0.751 121.049 120.200 0.164 0.000 2.086 171 E HA -0.265 4.085 4.350 0.000 0.000 0.200 171 E C 2.170 178.860 176.600 0.151 0.000 1.012 171 E CA 1.494 58.006 56.400 0.187 0.000 0.812 171 E CB -0.206 29.615 29.700 0.201 0.000 0.743 171 E HN 0.676 nan 8.360 nan 0.000 0.453 172 K N 0.219 120.671 120.400 0.088 0.000 2.057 172 K HA -0.122 4.198 4.320 0.000 0.000 0.207 172 K C 2.259 178.881 176.600 0.038 0.000 1.049 172 K CA 1.376 57.705 56.287 0.070 0.000 0.931 172 K CB -0.218 32.250 32.500 -0.055 0.000 0.714 172 K HN 0.169 nan 8.250 nan 0.000 0.440 173 M N 0.738 120.303 119.600 -0.058 0.000 2.082 173 M HA -0.195 4.285 4.480 0.000 0.000 0.258 173 M C 2.514 178.800 176.300 -0.022 0.000 1.069 173 M CA 1.955 57.147 55.300 -0.181 0.000 1.102 173 M CB -0.505 31.762 32.600 -0.555 0.000 1.336 173 M HN 0.250 nan 8.290 nan 0.000 0.404 174 A N -0.762 122.149 122.820 0.151 0.000 1.975 174 A HA 0.109 4.429 4.320 0.000 0.000 0.215 174 A C 1.817 179.483 177.584 0.136 0.000 1.170 174 A CA 1.031 53.228 52.037 0.267 0.000 0.656 174 A CB -0.092 19.150 19.000 0.403 0.000 0.821 174 A HN 0.489 nan 8.150 nan 0.000 0.449 175 L N -3.034 118.253 121.223 0.107 0.000 3.217 175 L HA 0.205 4.545 4.340 0.000 0.000 0.288 175 L C 1.691 178.577 176.870 0.027 0.000 1.202 175 L CA -0.014 54.835 54.840 0.015 0.000 1.027 175 L CB 0.123 42.167 42.059 -0.025 0.000 1.427 175 L HN 0.434 nan 8.230 nan 0.000 0.600 176 Y N 1.448 121.742 120.300 -0.011 0.000 2.081 176 Y HA -0.350 4.200 4.550 0.000 0.000 0.280 176 Y C 2.195 178.109 175.900 0.023 0.000 1.163 176 Y CA 2.380 60.484 58.100 0.006 0.000 1.135 176 Y CB 0.048 38.492 38.460 -0.026 0.000 0.970 176 Y HN 0.234 nan 8.280 nan 0.000 0.498 177 D N -0.756 119.635 120.400 -0.014 0.000 2.144 177 D HA -0.160 4.480 4.640 0.000 0.000 0.199 177 D C 2.239 178.461 176.300 -0.130 0.000 0.984 177 D CA 1.326 55.275 54.000 -0.086 0.000 0.834 177 D CB -0.215 40.598 40.800 0.022 0.000 0.955 177 D HN 0.277 nan 8.370 nan 0.000 0.465 178 V N 0.410 120.254 119.914 -0.117 0.000 2.261 178 V HA -0.228 3.892 4.120 0.000 0.000 0.246 178 V C 2.695 178.676 176.094 -0.188 0.000 1.047 178 V CA 1.836 64.048 62.300 -0.147 0.000 1.015 178 V CB -0.659 31.041 31.823 -0.205 0.000 0.642 178 V HN 0.335 nan 8.190 nan 0.000 0.446 179 V N -2.076 117.709 119.914 -0.215 0.000 2.913 179 V HA -0.122 3.999 4.120 0.000 0.000 0.260 179 V C 1.998 177.963 176.094 -0.216 0.000 1.098 179 V CA 2.193 64.376 62.300 -0.195 0.000 1.121 179 V CB -0.499 31.244 31.823 -0.134 0.000 0.714 179 V HN 0.482 nan 8.190 nan 0.000 0.487 180 S N -0.319 115.242 115.700 -0.232 0.000 2.478 180 S HA 0.036 4.506 4.470 0.000 0.000 0.222 180 S C 1.817 176.322 174.600 -0.159 0.000 1.008 180 S CA 1.293 59.377 58.200 -0.194 0.000 0.928 180 S CB 0.176 63.219 63.200 -0.261 0.000 0.781 180 S HN 0.734 nan 8.310 nan 0.000 0.518 181 T N 1.155 115.606 114.554 -0.171 0.000 2.989 181 T HA 0.307 4.657 4.350 0.000 0.000 0.250 181 T C 1.533 176.130 174.700 -0.172 0.000 0.981 181 T CA -0.197 61.819 62.100 -0.140 0.000 0.980 181 T CB -0.009 68.803 68.868 -0.094 0.000 1.133 181 T HN 0.194 nan 8.240 nan 0.000 0.489 182 L N 2.082 123.201 121.223 -0.173 0.000 2.056 182 L HA 0.048 4.388 4.340 0.000 0.000 0.207 182 L C -1.120 175.588 176.870 -0.270 0.000 1.078 182 L CA 1.431 56.176 54.840 -0.159 0.000 0.749 182 L CB -0.691 41.326 42.059 -0.069 0.000 0.901 182 L HN 0.119 nan 8.230 nan 0.000 0.433 183 P HA -0.216 nan 4.420 nan 0.000 0.215 183 P C 1.370 178.229 177.300 -0.735 0.000 1.157 183 P CA 1.214 63.871 63.100 -0.738 0.000 0.863 183 P CB -0.179 30.708 31.700 -1.355 0.000 0.787 184 Q N 0.139 119.563 119.800 -0.628 0.000 2.135 184 Q HA -0.124 4.217 4.340 0.000 0.000 0.204 184 Q C 1.933 177.810 176.000 -0.205 0.000 0.981 184 Q CA 1.623 57.262 55.803 -0.274 0.000 0.856 184 Q CB -0.712 27.954 28.738 -0.120 0.000 0.902 184 Q HN 0.079 nan 8.270 nan 0.000 0.425 185 V N -0.036 119.760 119.914 -0.197 0.000 2.515 185 V HA -0.182 3.938 4.120 0.000 0.000 0.250 185 V C 2.407 178.411 176.094 -0.149 0.000 1.058 185 V CA 1.244 63.461 62.300 -0.138 0.000 1.064 185 V CB -0.236 31.522 31.823 -0.108 0.000 0.675 185 V HN 0.128 nan 8.190 nan 0.000 0.461 186 V N -0.888 118.899 119.914 -0.212 0.000 2.446 186 V HA -0.069 4.051 4.120 0.000 0.000 0.244 186 V C 1.995 177.909 176.094 -0.299 0.000 1.039 186 V CA 1.800 63.967 62.300 -0.222 0.000 1.045 186 V CB -0.234 31.443 31.823 -0.244 0.000 0.681 186 V HN 0.443 nan 8.190 nan 0.000 0.459 187 M N -0.967 118.386 119.600 -0.412 0.000 2.371 187 M HA 0.352 4.833 4.480 0.000 0.000 0.246 187 M C 1.376 177.566 176.300 -0.183 0.000 1.103 187 M CA 0.729 55.710 55.300 -0.533 0.000 1.010 187 M CB 0.371 32.519 32.600 -0.753 0.000 1.457 187 M HN 0.474 nan 8.290 nan 0.000 0.486 188 G N 1.440 110.160 108.800 -0.133 0.000 2.596 188 G HA2 -0.379 3.582 3.960 0.000 0.000 0.295 188 G HA3 -0.379 3.582 3.960 0.000 0.000 0.295 188 G C 0.772 175.629 174.900 -0.071 0.000 1.240 188 G CA 0.652 45.714 45.100 -0.063 0.000 0.985 188 G HN 0.515 nan 8.290 nan 0.000 0.555 189 S N -0.514 115.161 115.700 -0.042 0.000 2.500 189 S HA 0.058 4.528 4.470 0.000 0.000 0.239 189 S C 2.164 176.627 174.600 -0.229 0.000 0.989 189 S CA 1.902 60.011 58.200 -0.152 0.000 0.951 189 S CB -0.095 63.068 63.200 -0.061 0.000 0.759 189 S HN 1.066 nan 8.310 nan 0.000 0.523 190 S N 0.225 115.922 115.700 -0.004 0.000 2.489 190 S HA 0.111 4.581 4.470 0.000 0.000 0.228 190 S C 0.314 174.930 174.600 0.027 0.000 0.995 190 S CA -0.135 58.125 58.200 0.101 0.000 0.934 190 S CB -0.426 62.955 63.200 0.302 0.000 0.771 190 S HN 0.683 nan 8.310 nan 0.000 0.522 191 Y N 3.067 123.235 120.300 -0.220 0.000 2.496 191 Y HA 0.431 4.982 4.550 0.000 0.000 0.334 191 Y C 1.257 176.933 175.900 -0.372 0.000 1.080 191 Y CA -1.059 56.867 58.100 -0.290 0.000 1.355 191 Y CB 0.227 38.510 38.460 -0.295 0.000 1.193 191 Y HN 0.041 nan 8.280 nan 0.000 0.523 192 G N 4.506 112.799 108.800 -0.846 0.000 2.426 192 G HA2 -0.202 3.758 3.960 0.000 0.000 0.214 192 G HA3 -0.202 3.758 3.960 0.000 0.000 0.214 192 G C 0.919 175.260 174.900 -0.931 0.000 1.156 192 G CA 0.061 44.696 45.100 -0.774 0.000 0.802 192 G HN 0.622 nan 8.290 nan 0.000 0.534 193 F N 1.530 120.735 119.950 -1.242 0.000 2.802 193 F HA 0.080 4.608 4.527 0.000 0.000 0.300 193 F C 2.720 178.210 175.800 -0.518 0.000 1.168 193 F CA 0.526 57.894 58.000 -1.054 0.000 1.433 193 F CB -0.065 38.322 39.000 -1.022 0.000 1.115 193 F HN 0.358 nan 8.300 nan 0.000 0.582 194 Q N -0.646 118.848 119.800 -0.509 0.000 2.432 194 Q HA -0.073 4.267 4.340 0.000 0.000 0.205 194 Q C -0.580 175.283 176.000 -0.229 0.000 0.945 194 Q CA 0.748 56.379 55.803 -0.287 0.000 0.924 194 Q CB -0.224 28.266 28.738 -0.414 0.000 1.016 194 Q HN 0.295 nan 8.270 nan 0.000 0.503 195 Y N 1.726 122.034 120.300 0.014 0.000 2.342 195 Y HA 0.306 4.857 4.550 0.000 0.000 0.334 195 Y C 0.626 176.454 175.900 -0.120 0.000 1.067 195 Y CA -1.215 56.859 58.100 -0.042 0.000 1.128 195 Y CB 1.523 39.911 38.460 -0.119 0.000 1.200 195 Y HN 0.101 nan 8.280 nan 0.000 0.464 196 S N 2.436 117.961 115.700 -0.291 0.000 2.596 196 S HA 0.177 4.647 4.470 0.000 0.000 0.260 196 S C -1.984 172.297 174.600 -0.531 0.000 1.336 196 S CA -0.947 56.594 58.200 -1.097 0.000 0.993 196 S CB 0.989 63.653 63.200 -0.893 0.000 0.923 196 S HN 0.454 nan 8.310 nan 0.000 0.567 197 P HA 0.053 nan 4.420 nan 0.000 0.218 197 P C 1.598 178.802 177.300 -0.160 0.000 1.149 197 P CA 1.510 64.458 63.100 -0.253 0.000 0.817 197 P CB -0.477 31.105 31.700 -0.197 0.000 0.785 198 G N -0.247 108.429 108.800 -0.207 0.000 2.403 198 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 198 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 198 G C 1.470 176.307 174.900 -0.106 0.000 1.154 198 G CA 0.357 45.394 45.100 -0.106 0.000 0.784 198 G HN 0.299 nan 8.290 nan 0.000 0.538 199 Q N -0.529 119.193 119.800 -0.130 0.000 2.297 199 Q HA 0.094 4.434 4.340 0.000 0.000 0.204 199 Q C 2.491 178.318 176.000 -0.288 0.000 0.962 199 Q CA 0.403 56.143 55.803 -0.105 0.000 0.879 199 Q CB 0.007 28.777 28.738 0.054 0.000 0.947 199 Q HN 0.422 nan 8.270 nan 0.000 0.462 200 R N 0.316 120.674 120.500 -0.238 0.000 2.062 200 R HA -0.083 4.257 4.340 0.000 0.000 0.229 200 R C 2.068 178.256 176.300 -0.186 0.000 1.128 200 R CA 0.890 56.820 56.100 -0.283 0.000 0.960 200 R CB -0.035 30.208 30.300 -0.096 0.000 0.855 200 R HN 0.081 nan 8.270 nan 0.000 0.432 201 V N 1.613 121.451 119.914 -0.126 0.000 2.287 201 V HA -0.268 3.853 4.120 0.000 0.000 0.248 201 V C 2.356 178.371 176.094 -0.131 0.000 1.053 201 V CA 2.289 64.523 62.300 -0.109 0.000 1.027 201 V CB -0.573 31.226 31.823 -0.041 0.000 0.646 201 V HN 0.499 nan 8.190 nan 0.000 0.447 202 E N -0.459 119.677 120.200 -0.107 0.000 2.058 202 E HA -0.291 4.059 4.350 0.000 0.000 0.194 202 E C 2.137 178.680 176.600 -0.095 0.000 0.997 202 E CA 1.898 58.247 56.400 -0.086 0.000 0.801 202 E CB -0.247 29.421 29.700 -0.053 0.000 0.746 202 E HN 0.540 nan 8.360 nan 0.000 0.450 203 F N 1.157 120.917 119.950 -0.317 0.000 2.134 203 F HA -0.122 4.406 4.527 0.000 0.000 0.299 203 F C 1.938 177.611 175.800 -0.211 0.000 1.097 203 F CA 1.254 59.065 58.000 -0.315 0.000 1.264 203 F CB -0.245 38.391 39.000 -0.607 0.000 1.001 203 F HN 0.011 nan 8.300 nan 0.000 0.479 204 L N -0.804 120.274 121.223 -0.242 0.000 2.017 204 L HA -0.244 4.096 4.340 0.000 0.000 0.208 204 L C 2.388 179.104 176.870 -0.256 0.000 1.073 204 L CA 1.251 55.930 54.840 -0.270 0.000 0.745 204 L CB -1.002 40.944 42.059 -0.190 0.000 0.894 204 L HN -0.009 nan 8.230 nan 0.000 0.432 205 V N 0.012 119.766 119.914 -0.268 0.000 2.261 205 V HA -0.271 3.849 4.120 0.000 0.000 0.246 205 V C 2.254 178.250 176.094 -0.162 0.000 1.047 205 V CA 1.959 64.091 62.300 -0.278 0.000 1.015 205 V CB -0.724 30.832 31.823 -0.446 0.000 0.642 205 V HN 0.467 nan 8.190 nan 0.000 0.446 206 N N 0.191 118.787 118.700 -0.174 0.000 2.104 206 N HA -0.154 4.586 4.740 0.000 0.000 0.190 206 N C 1.910 177.317 175.510 -0.172 0.000 1.024 206 N CA 2.037 55.006 53.050 -0.136 0.000 0.853 206 N CB -0.789 37.636 38.487 -0.103 0.000 1.008 206 N HN 0.474 nan 8.380 nan 0.000 0.424 207 T N 0.588 114.952 114.554 -0.317 0.000 2.708 207 T HA -0.163 4.187 4.350 0.000 0.000 0.266 207 T C 1.499 176.113 174.700 -0.143 0.000 1.037 207 T CA 0.844 62.742 62.100 -0.337 0.000 1.146 207 T CB -0.302 68.201 68.868 -0.607 0.000 0.865 207 T HN 0.439 nan 8.240 nan 0.000 0.435 208 W N 2.267 123.405 121.300 -0.270 0.000 2.338 208 W HA -0.112 4.548 4.660 0.000 0.000 0.304 208 W C 1.878 178.308 176.519 -0.147 0.000 1.212 208 W CA 1.231 58.460 57.345 -0.194 0.000 1.264 208 W CB -0.200 29.138 29.460 -0.202 0.000 1.142 208 W HN 0.258 nan 8.180 nan 0.000 0.512 209 K N 0.261 120.675 120.400 0.023 0.000 2.211 209 K HA -0.144 4.176 4.320 0.000 0.000 0.203 209 K C 2.165 178.704 176.600 -0.103 0.000 1.050 209 K CA 1.671 57.933 56.287 -0.042 0.000 0.945 209 K CB -0.368 32.126 32.500 -0.010 0.000 0.732 209 K HN 0.083 nan 8.250 nan 0.000 0.451 210 S N 0.702 116.333 115.700 -0.114 0.000 2.515 210 S HA -0.017 4.453 4.470 0.000 0.000 0.231 210 S C 0.527 175.051 174.600 -0.126 0.000 0.987 210 S CA 0.362 58.498 58.200 -0.106 0.000 0.936 210 S CB 0.030 63.170 63.200 -0.099 0.000 0.766 210 S HN -0.020 nan 8.310 nan 0.000 0.528 211 K N 1.651 121.938 120.400 -0.189 0.000 2.143 211 K HA 0.359 4.679 4.320 0.000 0.000 0.272 211 K C 0.546 177.033 176.600 -0.188 0.000 1.001 211 K CA -0.376 55.790 56.287 -0.202 0.000 0.915 211 K CB 1.173 33.500 32.500 -0.289 0.000 1.047 211 K HN 0.121 nan 8.250 nan 0.000 0.458 212 K N 1.043 121.361 120.400 -0.137 0.000 2.026 212 K HA -0.072 4.248 4.320 0.000 0.000 0.208 212 K C 0.160 176.681 176.600 -0.133 0.000 1.048 212 K CA 1.263 57.483 56.287 -0.111 0.000 0.929 212 K CB 0.137 32.591 32.500 -0.077 0.000 0.713 212 K HN 0.457 nan 8.250 nan 0.000 0.439 213 N N 0.909 119.518 118.700 -0.151 0.000 2.648 213 N HA 0.186 4.927 4.740 0.000 0.000 0.261 213 N C -2.926 172.449 175.510 -0.225 0.000 1.138 213 N CA -1.164 51.791 53.050 -0.158 0.000 0.804 213 N CB 1.698 40.132 38.487 -0.089 0.000 1.237 213 N HN -0.010 nan 8.380 nan 0.000 0.532 214 P HA 0.159 nan 4.420 nan 0.000 0.276 214 P C -0.248 176.733 177.300 -0.531 0.000 1.235 214 P CA -0.279 62.393 63.100 -0.713 0.000 0.772 214 P CB 1.202 31.950 31.700 -1.587 0.000 0.871 215 M N 2.814 122.241 119.600 -0.288 0.000 2.535 215 M HA 0.708 5.188 4.480 0.000 0.000 0.314 215 M C -0.983 175.299 176.300 -0.030 0.000 1.153 215 M CA -0.404 54.804 55.300 -0.154 0.000 0.924 215 M CB 2.548 35.107 32.600 -0.068 0.000 1.710 215 M HN 0.533 nan 8.290 nan 0.000 0.451 216 G N 3.597 112.451 108.800 0.090 0.000 2.667 216 G HA2 0.772 4.732 3.960 0.000 0.000 0.298 216 G HA3 0.772 4.732 3.960 0.000 0.000 0.298 216 G C -1.950 173.025 174.900 0.125 0.000 1.377 216 G CA -0.578 44.599 45.100 0.128 0.000 0.964 216 G HN 0.801 nan 8.290 nan 0.000 0.493 217 F N -0.093 119.803 119.950 -0.091 0.000 2.645 217 F HA 0.844 5.371 4.527 0.000 0.000 0.310 217 F C -0.207 175.554 175.800 -0.064 0.000 1.102 217 F CA -1.467 56.475 58.000 -0.096 0.000 0.952 217 F CB 1.483 40.407 39.000 -0.127 0.000 1.326 217 F HN 0.652 nan 8.300 nan 0.000 0.456 218 S N 0.875 116.585 115.700 0.017 0.000 2.593 218 S HA 0.687 5.157 4.470 0.000 0.000 0.297 218 S C -1.675 173.053 174.600 0.212 0.000 1.112 218 S CA -0.606 57.578 58.200 -0.027 0.000 1.043 218 S CB 1.777 64.976 63.200 -0.002 0.000 1.054 218 S HN 0.897 nan 8.310 nan 0.000 0.516 219 Y N 1.215 121.555 120.300 0.067 0.000 2.331 219 Y HA 0.479 5.029 4.550 0.000 0.000 0.334 219 Y C -1.201 174.799 175.900 0.167 0.000 0.960 219 Y CA -0.708 57.518 58.100 0.211 0.000 1.130 219 Y CB 1.555 40.235 38.460 0.367 0.000 1.164 219 Y HN 0.914 nan 8.280 nan 0.000 0.458 220 D N 4.296 124.575 120.400 -0.202 0.000 2.414 220 D HA 0.278 4.918 4.640 0.000 0.000 0.232 220 D C -0.961 175.219 176.300 -0.199 0.000 1.070 220 D CA -0.179 53.761 54.000 -0.100 0.000 0.839 220 D CB 1.235 41.997 40.800 -0.064 0.000 1.079 220 D HN 0.445 nan 8.370 nan 0.000 0.521 221 T N 3.389 117.993 114.554 0.084 0.000 2.869 221 T HA 0.194 4.544 4.350 0.000 0.000 0.295 221 T C 0.395 175.190 174.700 0.159 0.000 0.987 221 T CA -0.544 61.678 62.100 0.202 0.000 1.109 221 T CB 0.808 69.996 68.868 0.533 0.000 0.932 221 T HN 0.324 nan 8.240 nan 0.000 0.518 222 R N 1.874 122.433 120.500 0.099 0.000 2.351 222 R HA 0.165 4.506 4.340 0.000 0.000 0.318 222 R C -0.172 176.231 176.300 0.172 0.000 1.055 222 R CA -0.273 55.875 56.100 0.080 0.000 0.968 222 R CB -0.612 29.678 30.300 -0.017 0.000 0.974 222 R HN 0.969 nan 8.270 nan 0.000 0.439 223 C N 5.422 124.850 119.300 0.214 0.000 3.514 223 C HA -0.165 4.295 4.460 0.000 0.000 0.286 223 C C 1.365 176.558 174.990 0.340 0.000 1.302 223 C CA 0.051 59.244 59.018 0.292 0.000 2.239 223 C CB -3.077 24.881 27.740 0.363 0.000 1.429 223 C HN 1.033 nan 8.230 nan 0.000 0.565 224 F N 1.707 121.773 119.950 0.193 0.000 2.111 224 F HA -0.239 4.288 4.527 0.000 0.000 0.300 224 F C 1.973 177.881 175.800 0.180 0.000 1.088 224 F CA 2.511 60.624 58.000 0.189 0.000 1.243 224 F CB 0.049 39.149 39.000 0.167 0.000 0.996 224 F HN 0.475 nan 8.300 nan 0.000 0.483 225 D N -0.615 120.002 120.400 0.361 0.000 2.117 225 D HA -0.147 4.493 4.640 0.000 0.000 0.197 225 D C 2.474 178.833 176.300 0.099 0.000 0.987 225 D CA 1.553 55.699 54.000 0.244 0.000 0.829 225 D CB -0.504 40.447 40.800 0.253 0.000 0.961 225 D HN 0.225 nan 8.370 nan 0.000 0.460 226 S N -0.396 115.386 115.700 0.136 0.000 2.423 226 S HA -0.120 4.350 4.470 0.000 0.000 0.231 226 S C 2.056 176.613 174.600 -0.072 0.000 1.014 226 S CA 1.516 59.706 58.200 -0.017 0.000 0.965 226 S CB -0.262 62.948 63.200 0.017 0.000 0.785 226 S HN 0.534 nan 8.310 nan 0.000 0.495 227 T N -0.505 114.083 114.554 0.056 0.000 3.043 227 T HA 0.123 4.473 4.350 0.000 0.000 0.263 227 T C 0.687 175.311 174.700 -0.126 0.000 1.094 227 T CA 0.035 62.152 62.100 0.029 0.000 1.127 227 T CB -0.476 68.390 68.868 -0.003 0.000 0.905 227 T HN 0.043 nan 8.240 nan 0.000 0.490 228 V N 4.100 123.898 119.914 -0.192 0.000 2.493 228 V HA 0.257 4.377 4.120 0.000 0.000 0.292 228 V C 1.191 177.227 176.094 -0.097 0.000 1.016 228 V CA 0.141 62.352 62.300 -0.147 0.000 1.097 228 V CB -0.245 31.532 31.823 -0.078 0.000 0.947 228 V HN 0.757 nan 8.190 nan 0.000 0.479 229 T N 0.984 115.495 114.554 -0.071 0.000 2.923 229 T HA 0.331 4.681 4.350 0.000 0.000 0.281 229 T C 1.006 175.683 174.700 -0.038 0.000 0.995 229 T CA -0.362 61.702 62.100 -0.061 0.000 0.985 229 T CB 1.563 70.401 68.868 -0.049 0.000 1.114 229 T HN 0.666 nan 8.240 nan 0.000 0.548 230 E N 0.269 120.449 120.200 -0.033 0.000 2.153 230 E HA -0.234 4.116 4.350 0.000 0.000 0.194 230 E C 1.890 178.489 176.600 -0.002 0.000 0.988 230 E CA 1.383 57.777 56.400 -0.012 0.000 0.811 230 E CB -0.213 29.481 29.700 -0.010 0.000 0.746 230 E HN 0.757 nan 8.360 nan 0.000 0.466 231 N N 0.796 119.489 118.700 -0.012 0.000 2.069 231 N HA -0.205 4.535 4.740 0.000 0.000 0.191 231 N C 1.495 177.015 175.510 0.016 0.000 1.031 231 N CA 2.158 55.206 53.050 -0.004 0.000 0.852 231 N CB -0.075 38.396 38.487 -0.027 0.000 1.018 231 N HN 0.126 nan 8.380 nan 0.000 0.423 232 D N 0.027 120.434 120.400 0.012 0.000 2.117 232 D HA -0.116 4.524 4.640 0.000 0.000 0.197 232 D C 1.969 178.280 176.300 0.019 0.000 0.987 232 D CA 1.042 55.061 54.000 0.032 0.000 0.829 232 D CB -0.213 40.598 40.800 0.019 0.000 0.961 232 D HN 0.481 nan 8.370 nan 0.000 0.460 233 I N 0.557 121.139 120.570 0.020 0.000 2.439 233 I HA -0.148 4.022 4.170 0.000 0.000 0.251 233 I C 2.548 178.682 176.117 0.028 0.000 1.139 233 I CA 0.654 61.975 61.300 0.035 0.000 1.438 233 I CB -0.034 38.007 38.000 0.068 0.000 1.085 233 I HN -0.131 nan 8.210 nan 0.000 0.427 234 R N 0.247 120.761 120.500 0.022 0.000 2.066 234 R HA -0.095 4.246 4.340 0.000 0.000 0.232 234 R C 2.395 178.684 176.300 -0.018 0.000 1.131 234 R CA 1.200 57.308 56.100 0.014 0.000 0.955 234 R CB -0.523 29.786 30.300 0.017 0.000 0.851 234 R HN 0.166 nan 8.270 nan 0.000 0.432 235 V N 2.407 122.314 119.914 -0.011 0.000 2.282 235 V HA -0.310 3.810 4.120 0.000 0.000 0.249 235 V C 2.313 178.332 176.094 -0.125 0.000 1.057 235 V CA 2.399 64.681 62.300 -0.029 0.000 1.032 235 V CB -0.675 31.172 31.823 0.039 0.000 0.645 235 V HN 0.534 nan 8.190 nan 0.000 0.447 236 E N -0.011 120.084 120.200 -0.175 0.000 2.268 236 E HA -0.263 4.088 4.350 0.000 0.000 0.195 236 E C 2.068 178.234 176.600 -0.722 0.000 0.995 236 E CA 1.419 57.568 56.400 -0.418 0.000 0.836 236 E CB -0.354 29.123 29.700 -0.372 0.000 0.763 236 E HN 0.735 nan 8.360 nan 0.000 0.491 237 E N 1.395 121.403 120.200 -0.320 0.000 2.107 237 E HA -0.169 4.181 4.350 0.000 0.000 0.191 237 E C 2.018 178.572 176.600 -0.078 0.000 0.982 237 E CA 1.452 57.783 56.400 -0.115 0.000 0.809 237 E CB 0.047 29.789 29.700 0.071 0.000 0.756 237 E HN 0.399 nan 8.360 nan 0.000 0.459 238 S N 0.384 116.030 115.700 -0.091 0.000 2.423 238 S HA -0.120 4.350 4.470 0.000 0.000 0.231 238 S C 2.045 176.602 174.600 -0.072 0.000 1.014 238 S CA 0.717 58.886 58.200 -0.052 0.000 0.965 238 S CB -0.468 62.708 63.200 -0.041 0.000 0.785 238 S HN 0.263 nan 8.310 nan 0.000 0.495 239 I N 0.278 120.749 120.570 -0.165 0.000 2.133 239 I HA -0.153 4.017 4.170 0.000 0.000 0.238 239 I C 2.415 178.517 176.117 -0.024 0.000 1.074 239 I CA 1.443 62.657 61.300 -0.144 0.000 1.342 239 I CB -0.613 37.244 38.000 -0.238 0.000 1.053 239 I HN 0.197 nan 8.210 nan 0.000 0.404 240 Y N 1.336 121.629 120.300 -0.012 0.000 2.069 240 Y HA -0.287 4.263 4.550 0.000 0.000 0.278 240 Y C 2.671 178.573 175.900 0.003 0.000 1.175 240 Y CA 0.965 59.063 58.100 -0.004 0.000 1.134 240 Y CB -1.232 37.241 38.460 0.021 0.000 0.965 240 Y HN 0.284 nan 8.280 nan 0.000 0.498 241 Q N -1.276 118.624 119.800 0.166 0.000 2.500 241 Q HA -0.106 4.234 4.340 0.000 0.000 0.213 241 Q C 2.304 178.337 176.000 0.055 0.000 0.974 241 Q CA 0.804 56.665 55.803 0.096 0.000 0.918 241 Q CB -0.709 28.072 28.738 0.072 0.000 0.980 241 Q HN 0.530 nan 8.270 nan 0.000 0.505 242 C N 0.267 119.593 119.300 0.043 0.000 2.432 242 C HA -0.060 4.401 4.460 0.000 0.000 0.280 242 C C 1.594 176.600 174.990 0.025 0.000 1.353 242 C CA -0.526 58.506 59.018 0.022 0.000 1.766 242 C CB -0.615 27.128 27.740 0.004 0.000 1.924 242 C HN 0.442 nan 8.230 nan 0.000 0.509 243 C N 2.104 121.429 119.300 0.041 0.000 2.703 243 C HA 0.086 4.546 4.460 0.000 0.000 0.411 243 C C 0.587 175.593 174.990 0.027 0.000 1.290 243 C CA -0.357 58.680 59.018 0.031 0.000 2.054 243 C CB -0.348 27.416 27.740 0.039 0.000 2.732 243 C HN 0.520 nan 8.230 nan 0.000 0.650 244 D N 1.935 122.347 120.400 0.019 0.000 2.358 244 D HA 0.355 4.995 4.640 0.000 0.000 0.258 244 D C -0.651 175.664 176.300 0.025 0.000 1.223 244 D CA 0.462 54.474 54.000 0.019 0.000 0.886 244 D CB 0.184 40.992 40.800 0.013 0.000 1.120 244 D HN 0.410 nan 8.370 nan 0.000 0.482 245 L N 2.209 123.451 121.223 0.031 0.000 2.388 245 L HA 0.567 4.907 4.340 0.000 0.000 0.264 245 L C 0.195 177.090 176.870 0.042 0.000 0.998 245 L CA -1.372 53.492 54.840 0.040 0.000 0.817 245 L CB 1.937 44.025 42.059 0.049 0.000 1.338 245 L HN 0.375 nan 8.230 nan 0.000 0.414 246 A N 2.320 125.172 122.820 0.052 0.000 2.488 246 A HA 0.327 4.648 4.320 0.000 0.000 0.249 246 A C -1.751 175.872 177.584 0.065 0.000 1.083 246 A CA -0.909 51.164 52.037 0.059 0.000 0.768 246 A CB -0.123 18.921 19.000 0.074 0.000 1.017 246 A HN 0.624 nan 8.150 nan 0.000 0.496 247 P HA -0.191 nan 4.420 nan 0.000 0.219 247 P C 1.015 178.339 177.300 0.039 0.000 1.144 247 P CA 1.520 64.642 63.100 0.037 0.000 0.806 247 P CB 0.271 31.987 31.700 0.027 0.000 0.771 248 E N -1.283 118.965 120.200 0.081 0.000 2.216 248 E HA -0.023 4.327 4.350 0.000 0.000 0.192 248 E C 1.969 178.640 176.600 0.119 0.000 0.988 248 E CA 0.649 57.109 56.400 0.101 0.000 0.834 248 E CB -0.202 29.652 29.700 0.258 0.000 0.772 248 E HN 0.175 nan 8.360 nan 0.000 0.479 249 A N 1.371 124.287 122.820 0.160 0.000 1.897 249 A HA -0.121 4.199 4.320 0.000 0.000 0.215 249 A C 2.035 179.667 177.584 0.079 0.000 1.181 249 A CA 0.811 52.948 52.037 0.166 0.000 0.620 249 A CB -0.221 18.864 19.000 0.142 0.000 0.821 249 A HN 0.055 nan 8.150 nan 0.000 0.443 250 R N -0.903 119.629 120.500 0.052 0.000 2.091 250 R HA -0.196 4.145 4.340 0.000 0.000 0.238 250 R C 2.491 178.791 176.300 0.000 0.000 1.136 250 R CA 1.784 57.905 56.100 0.035 0.000 0.959 250 R CB -0.293 30.024 30.300 0.028 0.000 0.856 250 R HN 0.652 nan 8.270 nan 0.000 0.437 251 Q N 0.628 120.405 119.800 -0.039 0.000 2.079 251 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 251 Q C 1.882 177.792 176.000 -0.149 0.000 0.974 251 Q CA 1.917 57.664 55.803 -0.093 0.000 0.840 251 Q CB -0.143 28.520 28.738 -0.124 0.000 0.898 251 Q HN 0.337 nan 8.270 nan 0.000 0.430 252 A N -0.056 122.643 122.820 -0.201 0.000 1.968 252 A HA -0.054 4.266 4.320 0.000 0.000 0.217 252 A C 2.059 179.584 177.584 -0.100 0.000 1.169 252 A CA 1.171 53.047 52.037 -0.269 0.000 0.638 252 A CB -0.552 18.191 19.000 -0.430 0.000 0.812 252 A HN 0.477 nan 8.150 nan 0.000 0.446 253 I N -0.675 119.891 120.570 -0.005 0.000 2.353 253 I HA -0.213 3.957 4.170 0.000 0.000 0.248 253 I C 2.486 178.640 176.117 0.063 0.000 1.119 253 I CA 1.693 63.038 61.300 0.075 0.000 1.417 253 I CB -0.187 37.888 38.000 0.124 0.000 1.078 253 I HN 0.365 nan 8.210 nan 0.000 0.421 254 K N 0.626 121.039 120.400 0.021 0.000 2.026 254 K HA -0.198 4.122 4.320 0.000 0.000 0.208 254 K C 2.359 178.935 176.600 -0.040 0.000 1.048 254 K CA 1.794 58.086 56.287 0.007 0.000 0.929 254 K CB -0.126 32.369 32.500 -0.008 0.000 0.713 254 K HN 0.074 nan 8.250 nan 0.000 0.439 255 S N 0.395 116.042 115.700 -0.088 0.000 2.368 255 S HA -0.073 4.398 4.470 0.000 0.000 0.225 255 S C 1.891 176.394 174.600 -0.162 0.000 1.030 255 S CA 1.116 59.242 58.200 -0.123 0.000 0.999 255 S CB -0.241 62.860 63.200 -0.165 0.000 0.844 255 S HN 0.358 nan 8.310 nan 0.000 0.459 256 L N 0.610 121.701 121.223 -0.220 0.000 2.093 256 L HA -0.075 4.265 4.340 0.000 0.000 0.208 256 L C 2.764 179.298 176.870 -0.560 0.000 1.085 256 L CA 1.416 55.983 54.840 -0.455 0.000 0.755 256 L CB -0.987 40.734 42.059 -0.563 0.000 0.904 256 L HN 0.331 nan 8.230 nan 0.000 0.435 257 T N -0.657 113.773 114.554 -0.205 0.000 2.622 257 T HA -0.177 4.173 4.350 0.000 0.000 0.266 257 T C 1.763 176.464 174.700 0.001 0.000 1.047 257 T CA 1.395 63.522 62.100 0.045 0.000 1.159 257 T CB -0.116 68.845 68.868 0.154 0.000 0.863 257 T HN 0.332 nan 8.240 nan 0.000 0.422 258 E N 0.911 121.095 120.200 -0.027 0.000 2.106 258 E HA -0.040 4.310 4.350 0.000 0.000 0.192 258 E C 2.380 178.963 176.600 -0.029 0.000 0.984 258 E CA 0.880 57.270 56.400 -0.017 0.000 0.806 258 E CB -0.133 29.555 29.700 -0.021 0.000 0.750 258 E HN 0.463 nan 8.360 nan 0.000 0.458 259 R N -0.444 120.011 120.500 -0.074 0.000 2.189 259 R HA 0.089 4.429 4.340 0.000 0.000 0.203 259 R C 1.877 178.131 176.300 -0.077 0.000 1.012 259 R CA 0.392 56.452 56.100 -0.067 0.000 1.015 259 R CB 0.227 30.476 30.300 -0.085 0.000 0.938 259 R HN 0.051 nan 8.270 nan 0.000 0.472 260 L N -2.371 118.772 121.223 -0.133 0.000 2.691 260 L HA 0.184 4.524 4.340 0.000 0.000 0.185 260 L C 1.259 178.142 176.870 0.023 0.000 1.081 260 L CA 0.679 55.451 54.840 -0.114 0.000 0.865 260 L CB -0.329 41.595 42.059 -0.225 0.000 1.370 260 L HN -0.131 nan 8.230 nan 0.000 0.488 261 Y N 0.553 120.868 120.300 0.025 0.000 2.224 261 Y HA -0.083 4.467 4.550 0.000 0.000 0.289 261 Y C 2.650 178.555 175.900 0.010 0.000 1.146 261 Y CA 1.380 59.502 58.100 0.037 0.000 1.182 261 Y CB -0.805 37.700 38.460 0.075 0.000 0.983 261 Y HN 0.155 nan 8.280 nan 0.000 0.524 262 I N -1.262 119.395 120.570 0.146 0.000 2.439 262 I HA -0.010 4.161 4.170 0.000 0.000 0.251 262 I C 1.052 177.174 176.117 0.008 0.000 1.139 262 I CA 1.279 62.621 61.300 0.069 0.000 1.438 262 I CB -0.340 37.694 38.000 0.056 0.000 1.085 262 I HN 0.287 nan 8.210 nan 0.000 0.427 263 G N -0.751 108.033 108.800 -0.026 0.000 2.340 263 G HA2 0.482 4.443 3.960 0.000 0.000 0.298 263 G HA3 0.482 4.443 3.960 0.000 0.000 0.298 263 G C -1.120 173.637 174.900 -0.239 0.000 1.498 263 G CA -0.014 45.000 45.100 -0.143 0.000 0.847 263 G HN 0.343 nan 8.290 nan 0.000 0.594 264 G N -0.253 108.143 108.800 -0.673 0.000 2.355 264 G HA2 0.732 4.692 3.960 0.000 0.000 0.296 264 G HA3 0.732 4.692 3.960 0.000 0.000 0.296 264 G C -3.444 170.942 174.900 -0.857 0.000 1.507 264 G CA -0.309 44.452 45.100 -0.565 0.000 0.823 264 G HN 0.645 nan 8.290 nan 0.000 0.569 265 P HA 0.409 nan 4.420 nan 0.000 0.272 265 P C -0.480 176.750 177.300 -0.117 0.000 1.223 265 P CA -0.134 62.888 63.100 -0.131 0.000 0.784 265 P CB 1.105 32.843 31.700 0.063 0.000 0.923 266 L N 2.064 123.259 121.223 -0.046 0.000 2.313 266 L HA 0.480 4.820 4.340 0.000 0.000 0.283 266 L C 0.379 177.260 176.870 0.019 0.000 1.013 266 L CA -0.201 54.633 54.840 -0.010 0.000 0.816 266 L CB 1.748 43.842 42.059 0.058 0.000 1.236 266 L HN 0.273 nan 8.230 nan 0.000 0.419 267 T N 1.277 115.819 114.554 -0.020 0.000 2.861 267 T HA 0.332 4.682 4.350 0.000 0.000 0.287 267 T C -0.319 174.361 174.700 -0.033 0.000 1.003 267 T CA -0.854 61.235 62.100 -0.018 0.000 0.977 267 T CB 1.590 70.434 68.868 -0.040 0.000 0.996 267 T HN 0.648 nan 8.240 nan 0.000 0.448 268 N N 0.609 119.306 118.700 -0.006 0.000 2.347 268 N HA 0.113 4.854 4.740 0.000 0.000 0.253 268 N C 1.370 176.868 175.510 -0.020 0.000 1.274 268 N CA -0.342 52.704 53.050 -0.006 0.000 0.941 268 N CB 0.231 38.725 38.487 0.012 0.000 1.200 268 N HN 0.477 nan 8.380 nan 0.000 0.514 269 S N -1.323 114.375 115.700 -0.003 0.000 2.537 269 S HA -0.080 4.390 4.470 0.000 0.000 0.240 269 S C 0.840 175.435 174.600 -0.008 0.000 0.981 269 S CA 0.619 58.820 58.200 0.002 0.000 0.948 269 S CB -0.450 62.768 63.200 0.029 0.000 0.759 269 S HN 0.634 nan 8.310 nan 0.000 0.531 270 K N -0.002 120.393 120.400 -0.008 0.000 2.353 270 K HA 0.301 4.622 4.320 0.000 0.000 0.195 270 K C 1.229 177.819 176.600 -0.018 0.000 1.031 270 K CA 0.415 56.696 56.287 -0.010 0.000 1.079 270 K CB 0.359 32.858 32.500 -0.002 0.000 0.857 270 K HN 0.501 nan 8.250 nan 0.000 0.535 271 G N 1.601 110.387 108.800 -0.023 0.000 2.176 271 G HA2 -0.249 3.711 3.960 0.000 0.000 0.232 271 G HA3 -0.249 3.711 3.960 0.000 0.000 0.232 271 G C -0.149 174.744 174.900 -0.011 0.000 0.986 271 G CA -0.319 44.764 45.100 -0.027 0.000 0.643 271 G HN 0.280 nan 8.290 nan 0.000 0.522 272 Q N 0.479 120.279 119.800 0.000 0.000 2.261 272 Q HA 0.248 4.588 4.340 0.000 0.000 0.252 272 Q C 0.468 176.484 176.000 0.027 0.000 0.915 272 Q CA -0.495 55.316 55.803 0.015 0.000 0.915 272 Q CB 0.698 29.448 28.738 0.020 0.000 1.204 272 Q HN 0.422 nan 8.270 nan 0.000 0.421 273 N N 1.899 120.621 118.700 0.037 0.000 2.411 273 N HA -0.065 4.675 4.740 0.000 0.000 0.265 273 N C -0.108 175.455 175.510 0.089 0.000 1.266 273 N CA -0.246 52.839 53.050 0.058 0.000 0.889 273 N CB 0.506 39.029 38.487 0.060 0.000 1.069 273 N HN 0.606 nan 8.380 nan 0.000 0.476 274 C N 2.804 122.177 119.300 0.121 0.000 2.674 274 C HA 0.408 4.869 4.460 0.000 0.000 0.276 274 C C 1.177 176.349 174.990 0.303 0.000 1.300 274 C CA 0.448 59.592 59.018 0.210 0.000 1.732 274 C CB -0.860 27.026 27.740 0.243 0.000 2.076 274 C HN 0.963 nan 8.230 nan 0.000 0.548 275 G N -1.173 107.735 108.800 0.179 0.000 2.373 275 G HA2 0.273 4.233 3.960 0.000 0.000 0.250 275 G HA3 0.273 4.233 3.960 0.000 0.000 0.250 275 G C -2.142 172.800 174.900 0.070 0.000 1.304 275 G CA -0.413 44.746 45.100 0.099 0.000 0.948 275 G HN 0.006 nan 8.290 nan 0.000 0.474 276 Y N 0.729 120.917 120.300 -0.187 0.000 2.457 276 Y HA 0.768 5.318 4.550 0.000 0.000 0.343 276 Y C 0.054 175.827 175.900 -0.212 0.000 0.994 276 Y CA -0.849 57.158 58.100 -0.154 0.000 1.031 276 Y CB 2.028 40.409 38.460 -0.131 0.000 1.246 276 Y HN 0.684 nan 8.280 nan 0.000 0.449 277 R N 4.706 124.885 120.500 -0.535 0.000 2.393 277 R HA 0.534 4.874 4.340 0.000 0.000 0.310 277 R C -0.600 175.459 176.300 -0.402 0.000 0.968 277 R CA -0.524 55.287 56.100 -0.481 0.000 0.867 277 R CB 0.844 30.946 30.300 -0.330 0.000 1.124 277 R HN 0.911 nan 8.270 nan 0.000 0.450 278 R N 3.196 123.458 120.500 -0.397 0.000 2.659 278 R HA 0.205 4.545 4.340 0.000 0.000 0.418 278 R C -0.528 175.617 176.300 -0.258 0.000 1.076 278 R CA -0.252 55.718 56.100 -0.215 0.000 1.093 278 R CB 0.490 30.714 30.300 -0.126 0.000 1.400 278 R HN 0.780 nan 8.270 nan 0.000 0.583 279 C N -1.826 117.272 119.300 -0.337 0.000 3.321 279 C HA 0.606 5.066 4.460 0.000 0.000 0.363 279 C C -0.393 174.510 174.990 -0.145 0.000 1.705 279 C CA -1.480 57.386 59.018 -0.254 0.000 1.298 279 C CB 1.245 28.769 27.740 -0.360 0.000 2.086 279 C HN 0.342 nan 8.230 nan 0.000 0.438 280 R N 1.245 121.714 120.500 -0.052 0.000 2.449 280 R HA 0.507 4.847 4.340 0.000 0.000 0.296 280 R C 0.080 176.425 176.300 0.076 0.000 1.047 280 R CA 0.894 57.018 56.100 0.040 0.000 1.018 280 R CB -0.029 30.334 30.300 0.106 0.000 0.962 280 R HN 1.196 nan 8.270 nan 0.000 0.428 281 A N 3.539 126.416 122.820 0.094 0.000 2.366 281 A HA 0.231 4.551 4.320 0.000 0.000 0.272 281 A C 0.952 178.627 177.584 0.152 0.000 1.135 281 A CA 0.057 52.175 52.037 0.134 0.000 0.804 281 A CB 0.521 19.604 19.000 0.139 0.000 1.064 281 A HN 1.017 nan 8.150 nan 0.000 0.499 282 S N 1.931 117.737 115.700 0.177 0.000 2.496 282 S HA 0.095 4.565 4.470 0.000 0.000 0.224 282 S C 1.063 175.754 174.600 0.153 0.000 0.996 282 S CA 0.697 58.996 58.200 0.166 0.000 0.927 282 S CB 0.061 63.366 63.200 0.176 0.000 0.774 282 S HN 1.246 nan 8.310 nan 0.000 0.524 283 G N 1.935 110.848 108.800 0.189 0.000 4.486 283 G HA2 0.520 4.481 3.960 0.000 0.000 0.306 283 G HA3 0.520 4.481 3.960 0.000 0.000 0.306 283 G C -0.193 174.825 174.900 0.196 0.000 1.331 283 G CA -0.111 45.105 45.100 0.193 0.000 1.113 283 G HN 0.624 nan 8.290 nan 0.000 0.594 284 V N -2.243 117.764 119.914 0.155 0.000 2.960 284 V HA 0.582 4.702 4.120 0.000 0.000 0.315 284 V C 1.325 177.474 176.094 0.091 0.000 1.087 284 V CA -0.978 61.421 62.300 0.164 0.000 0.982 284 V CB 1.809 33.774 31.823 0.237 0.000 1.039 284 V HN 0.093 nan 8.190 nan 0.000 0.437 285 L N 2.883 124.171 121.223 0.109 0.000 2.042 285 L HA -0.061 4.280 4.340 0.000 0.000 0.210 285 L C 2.316 179.200 176.870 0.024 0.000 1.076 285 L CA 3.131 58.025 54.840 0.091 0.000 0.749 285 L CB -0.675 41.462 42.059 0.130 0.000 0.893 285 L HN 1.121 nan 8.230 nan 0.000 0.432 286 T N -5.272 109.216 114.554 -0.109 0.000 3.252 286 T HA 0.011 4.361 4.350 0.000 0.000 0.250 286 T C 1.456 176.101 174.700 -0.092 0.000 1.123 286 T CA 0.679 62.681 62.100 -0.164 0.000 1.006 286 T CB -0.798 67.836 68.868 -0.389 0.000 0.992 286 T HN 0.330 nan 8.240 nan 0.000 0.547 287 T N 1.859 116.390 114.554 -0.038 0.000 2.614 287 T HA -0.144 4.206 4.350 0.000 0.000 0.263 287 T C 2.209 176.941 174.700 0.053 0.000 1.055 287 T CA 1.718 63.832 62.100 0.023 0.000 1.162 287 T CB -0.801 68.104 68.868 0.062 0.000 0.863 287 T HN 0.569 nan 8.240 nan 0.000 0.414 288 S N 0.108 115.826 115.700 0.031 0.000 2.359 288 S HA -0.213 4.257 4.470 0.000 0.000 0.223 288 S C 2.452 177.102 174.600 0.084 0.000 1.039 288 S CA 1.828 60.048 58.200 0.033 0.000 1.042 288 S CB -1.062 62.076 63.200 -0.104 0.000 0.915 288 S HN 0.662 nan 8.310 nan 0.000 0.439 289 C N 1.118 120.441 119.300 0.037 0.000 2.429 289 C HA 0.135 4.595 4.460 0.000 0.000 0.277 289 C C 2.846 177.894 174.990 0.096 0.000 1.262 289 C CA 1.067 60.117 59.018 0.054 0.000 1.733 289 C CB -1.861 25.881 27.740 0.004 0.000 2.010 289 C HN 0.734 nan 8.230 nan 0.000 0.483 290 G N 0.285 109.152 108.800 0.113 0.000 2.402 290 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 290 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 290 G C 1.541 176.530 174.900 0.149 0.000 1.162 290 G CA 0.866 46.034 45.100 0.114 0.000 0.777 290 G HN 0.571 nan 8.290 nan 0.000 0.539 291 N N 0.519 119.323 118.700 0.174 0.000 2.120 291 N HA -0.079 4.662 4.740 0.000 0.000 0.188 291 N C 2.417 177.987 175.510 0.101 0.000 1.024 291 N CA 1.565 54.754 53.050 0.231 0.000 0.852 291 N CB -0.726 37.831 38.487 0.117 0.000 1.003 291 N HN 0.210 nan 8.380 nan 0.000 0.424 292 T N 1.874 116.482 114.554 0.090 0.000 2.684 292 T HA -0.057 4.293 4.350 0.000 0.000 0.267 292 T C 2.144 176.914 174.700 0.117 0.000 1.036 292 T CA 0.811 62.969 62.100 0.097 0.000 1.148 292 T CB -0.349 68.635 68.868 0.193 0.000 0.863 292 T HN 0.133 nan 8.240 nan 0.000 0.436 293 L N 0.587 121.861 121.223 0.084 0.000 2.017 293 L HA -0.128 4.212 4.340 0.000 0.000 0.208 293 L C 2.957 179.913 176.870 0.143 0.000 1.073 293 L CA 1.320 56.192 54.840 0.055 0.000 0.745 293 L CB -0.988 41.060 42.059 -0.019 0.000 0.894 293 L HN 0.295 nan 8.230 nan 0.000 0.432 294 T N -1.519 113.144 114.554 0.182 0.000 2.777 294 T HA -0.235 4.115 4.350 0.000 0.000 0.266 294 T C 1.970 176.865 174.700 0.325 0.000 1.040 294 T CA 1.467 63.710 62.100 0.238 0.000 1.141 294 T CB -0.491 68.554 68.868 0.296 0.000 0.868 294 T HN 0.477 nan 8.240 nan 0.000 0.444 295 C N 0.599 120.136 119.300 0.396 0.000 2.450 295 C HA 0.015 4.475 4.460 0.000 0.000 0.279 295 C C 2.367 177.502 174.990 0.241 0.000 1.335 295 C CA 0.070 59.307 59.018 0.364 0.000 1.749 295 C CB -1.434 26.370 27.740 0.107 0.000 1.963 295 C HN 0.655 nan 8.230 nan 0.000 0.501 296 Y N 0.503 120.854 120.300 0.084 0.000 2.314 296 Y HA 0.015 4.565 4.550 0.000 0.000 0.293 296 Y C 2.062 177.968 175.900 0.010 0.000 1.129 296 Y CA 1.593 59.719 58.100 0.043 0.000 1.201 296 Y CB -0.236 38.236 38.460 0.019 0.000 0.999 296 Y HN 0.317 nan 8.280 nan 0.000 0.541 297 L N 0.741 122.044 121.223 0.134 0.000 2.068 297 L HA -0.043 4.298 4.340 0.000 0.000 0.204 297 L C 2.057 178.839 176.870 -0.146 0.000 1.076 297 L CA 1.740 56.549 54.840 -0.052 0.000 0.753 297 L CB -0.831 41.167 42.059 -0.102 0.000 0.910 297 L HN 0.037 nan 8.230 nan 0.000 0.439 298 K N -0.345 120.025 120.400 -0.050 0.000 1.985 298 K HA -0.084 4.236 4.320 0.000 0.000 0.210 298 K C 2.121 178.695 176.600 -0.043 0.000 1.047 298 K CA 1.488 57.728 56.287 -0.079 0.000 0.932 298 K CB -0.499 32.049 32.500 0.080 0.000 0.716 298 K HN 0.448 nan 8.250 nan 0.000 0.439 299 A N 1.209 124.017 122.820 -0.020 0.000 1.883 299 A HA -0.219 4.101 4.320 0.000 0.000 0.217 299 A C 2.248 179.813 177.584 -0.032 0.000 1.186 299 A CA 2.252 54.283 52.037 -0.009 0.000 0.624 299 A CB -0.827 18.265 19.000 0.153 0.000 0.822 299 A HN 0.242 nan 8.150 nan 0.000 0.444 300 S N -0.029 115.559 115.700 -0.187 0.000 2.365 300 S HA -0.134 4.336 4.470 0.000 0.000 0.225 300 S C 2.281 176.813 174.600 -0.114 0.000 1.039 300 S CA 1.438 59.499 58.200 -0.232 0.000 1.033 300 S CB -0.586 62.352 63.200 -0.436 0.000 0.887 300 S HN 0.858 nan 8.310 nan 0.000 0.447 301 A N 1.220 123.984 122.820 -0.093 0.000 1.972 301 A HA 0.183 4.503 4.320 0.000 0.000 0.219 301 A C 2.269 179.896 177.584 0.072 0.000 1.169 301 A CA 1.569 53.612 52.037 0.011 0.000 0.635 301 A CB -0.828 18.174 19.000 0.003 0.000 0.810 301 A HN 0.528 nan 8.150 nan 0.000 0.446 302 A N -1.498 121.336 122.820 0.023 0.000 2.067 302 A HA -0.026 4.294 4.320 0.000 0.000 0.217 302 A C 2.099 179.655 177.584 -0.047 0.000 1.156 302 A CA 1.270 53.206 52.037 -0.168 0.000 0.683 302 A CB -0.984 17.558 19.000 -0.764 0.000 0.808 302 A HN 0.565 nan 8.150 nan 0.000 0.455 303 C N -0.684 118.668 119.300 0.085 0.000 2.432 303 C HA -0.017 4.444 4.460 0.000 0.000 0.280 303 C C 2.788 177.777 174.990 -0.002 0.000 1.353 303 C CA 0.889 60.007 59.018 0.167 0.000 1.766 303 C CB -1.211 26.608 27.740 0.131 0.000 1.924 303 C HN 0.607 nan 8.230 nan 0.000 0.509 304 R N 0.910 121.313 120.500 -0.162 0.000 2.127 304 R HA 0.054 4.394 4.340 0.000 0.000 0.217 304 R C 2.397 178.453 176.300 -0.407 0.000 1.074 304 R CA 1.212 57.085 56.100 -0.379 0.000 0.991 304 R CB -0.394 29.472 30.300 -0.723 0.000 0.895 304 R HN 0.476 nan 8.270 nan 0.000 0.450 305 A N 1.595 124.246 122.820 -0.282 0.000 1.877 305 A HA -0.061 4.259 4.320 0.000 0.000 0.216 305 A C 2.231 179.809 177.584 -0.010 0.000 1.186 305 A CA 1.684 53.690 52.037 -0.052 0.000 0.620 305 A CB -0.492 18.507 19.000 -0.001 0.000 0.822 305 A HN 0.354 nan 8.150 nan 0.000 0.443 306 A N -1.230 121.594 122.820 0.007 0.000 2.238 306 A HA 0.256 4.576 4.320 0.000 0.000 0.208 306 A C 0.995 178.597 177.584 0.031 0.000 1.177 306 A CA 0.845 52.908 52.037 0.045 0.000 0.804 306 A CB -0.530 18.543 19.000 0.121 0.000 0.823 306 A HN 0.529 nan 8.150 nan 0.000 0.482 307 K N -1.241 119.162 120.400 0.005 0.000 3.016 307 K HA -0.165 4.156 4.320 0.000 0.000 0.262 307 K C -0.672 175.936 176.600 0.014 0.000 1.043 307 K CA 0.287 56.575 56.287 0.001 0.000 0.761 307 K CB -1.773 30.733 32.500 0.010 0.000 1.230 307 K HN 0.320 nan 8.250 nan 0.000 0.485 308 L N 1.573 122.817 121.223 0.034 0.000 2.525 308 L HA -0.013 4.327 4.340 0.000 0.000 0.278 308 L C 0.870 177.752 176.870 0.020 0.000 1.218 308 L CA 1.079 55.944 54.840 0.040 0.000 0.878 308 L CB 0.350 42.460 42.059 0.085 0.000 1.127 308 L HN 0.135 nan 8.230 nan 0.000 0.492 309 Q N 2.842 122.648 119.800 0.010 0.000 2.307 309 Q HA 0.165 4.505 4.340 0.000 0.000 0.262 309 Q C -0.372 175.622 176.000 -0.011 0.000 0.961 309 Q CA -0.510 55.291 55.803 -0.002 0.000 0.882 309 Q CB 1.401 30.135 28.738 -0.007 0.000 1.264 309 Q HN 0.524 nan 8.270 nan 0.000 0.446 310 D N 1.369 121.762 120.400 -0.012 0.000 2.927 310 D HA -0.166 4.474 4.640 0.000 0.000 0.236 310 D C -1.005 175.281 176.300 -0.022 0.000 1.163 310 D CA 0.310 54.299 54.000 -0.018 0.000 0.801 310 D CB -0.543 40.239 40.800 -0.031 0.000 0.975 310 D HN 0.525 nan 8.370 nan 0.000 0.413 311 C N 1.410 120.704 119.300 -0.010 0.000 2.514 311 C HA 0.470 4.930 4.460 0.000 0.000 0.392 311 C C 1.003 175.988 174.990 -0.007 0.000 1.294 311 C CA -0.360 58.650 59.018 -0.014 0.000 1.957 311 C CB 1.005 28.745 27.740 -0.001 0.000 2.541 311 C HN 0.396 nan 8.230 nan 0.000 0.569 312 T N 5.289 119.831 114.554 -0.020 0.000 2.809 312 T HA 0.387 4.737 4.350 0.000 0.000 0.296 312 T C -0.162 174.555 174.700 0.028 0.000 1.015 312 T CA -0.094 62.020 62.100 0.024 0.000 0.954 312 T CB 0.484 69.341 68.868 -0.019 0.000 0.950 312 T HN 0.537 nan 8.240 nan 0.000 0.450 313 M N 3.276 122.921 119.600 0.075 0.000 2.314 313 M HA 0.524 5.004 4.480 0.000 0.000 0.342 313 M C -0.859 175.541 176.300 0.167 0.000 1.171 313 M CA -0.872 54.463 55.300 0.059 0.000 1.098 313 M CB 1.243 33.855 32.600 0.021 0.000 1.559 313 M HN 0.305 nan 8.290 nan 0.000 0.459 314 L N 3.833 125.118 121.223 0.104 0.000 2.372 314 L HA 0.594 4.934 4.340 0.000 0.000 0.274 314 L C -1.349 175.523 176.870 0.002 0.000 0.988 314 L CA -0.453 54.451 54.840 0.108 0.000 0.833 314 L CB 1.711 43.861 42.059 0.151 0.000 1.236 314 L HN 0.438 nan 8.230 nan 0.000 0.410 315 V N 4.273 124.171 119.914 -0.026 0.000 2.448 315 V HA 0.581 4.701 4.120 0.000 0.000 0.295 315 V C -0.738 175.170 176.094 -0.310 0.000 1.025 315 V CA -0.657 61.597 62.300 -0.076 0.000 0.859 315 V CB 1.782 33.652 31.823 0.079 0.000 0.988 315 V HN 0.783 nan 8.190 nan 0.000 0.431 316 N N 3.704 122.165 118.700 -0.399 0.000 2.531 316 N HA 0.634 5.375 4.740 0.000 0.000 0.268 316 N C 0.654 176.014 175.510 -0.251 0.000 1.023 316 N CA 0.470 53.056 53.050 -0.773 0.000 0.896 316 N CB 1.796 39.709 38.487 -0.955 0.000 1.233 316 N HN 1.004 nan 8.380 nan 0.000 0.512 317 G N 2.612 111.401 108.800 -0.018 0.000 2.660 317 G HA2 -0.425 3.535 3.960 0.000 0.000 0.321 317 G HA3 -0.425 3.535 3.960 0.000 0.000 0.321 317 G C 0.629 175.361 174.900 -0.281 0.000 1.246 317 G CA 0.926 46.020 45.100 -0.011 0.000 1.000 317 G HN 0.672 nan 8.290 nan 0.000 0.550 318 D N 1.236 121.394 120.400 -0.403 0.000 2.349 318 D HA 0.065 4.705 4.640 0.000 0.000 0.224 318 D C 0.417 176.578 176.300 -0.232 0.000 1.029 318 D CA 0.935 54.528 54.000 -0.679 0.000 0.879 318 D CB -0.128 40.346 40.800 -0.544 0.000 0.906 318 D HN 0.390 nan 8.370 nan 0.000 0.528 319 D N 0.597 120.918 120.400 -0.130 0.000 2.280 319 D HA 0.327 4.967 4.640 0.000 0.000 0.243 319 D C -0.992 175.279 176.300 -0.047 0.000 1.129 319 D CA -0.579 53.391 54.000 -0.050 0.000 0.848 319 D CB 1.221 41.995 40.800 -0.042 0.000 1.107 319 D HN 0.075 nan 8.370 nan 0.000 0.471 320 L N 4.483 125.713 121.223 0.011 0.000 2.410 320 L HA 0.462 4.802 4.340 0.000 0.000 0.270 320 L C -1.671 175.167 176.870 -0.052 0.000 0.983 320 L CA -0.543 54.303 54.840 0.009 0.000 0.822 320 L CB 1.981 44.103 42.059 0.105 0.000 1.285 320 L HN 0.101 nan 8.230 nan 0.000 0.409 321 V N 4.951 124.799 119.914 -0.110 0.000 2.604 321 V HA 0.679 4.799 4.120 0.000 0.000 0.305 321 V C -0.603 175.319 176.094 -0.285 0.000 1.043 321 V CA -0.750 61.423 62.300 -0.211 0.000 0.888 321 V CB 1.916 33.659 31.823 -0.134 0.000 0.995 321 V HN 0.525 nan 8.190 nan 0.000 0.429 322 V N 5.302 124.882 119.914 -0.557 0.000 2.495 322 V HA 0.567 4.688 4.120 0.000 0.000 0.298 322 V C -0.430 175.465 176.094 -0.332 0.000 1.031 322 V CA -0.444 61.556 62.300 -0.500 0.000 0.871 322 V CB 1.868 33.212 31.823 -0.799 0.000 0.988 322 V HN 0.715 nan 8.190 nan 0.000 0.432 323 I N 5.041 125.520 120.570 -0.153 0.000 2.389 323 I HA 0.610 4.781 4.170 0.000 0.000 0.288 323 I C 0.146 176.216 176.117 -0.078 0.000 0.999 323 I CA -0.240 61.017 61.300 -0.070 0.000 1.129 323 I CB 1.402 39.390 38.000 -0.020 0.000 1.288 323 I HN 0.894 nan 8.210 nan 0.000 0.444 324 C N 2.691 121.952 119.300 -0.065 0.000 3.256 324 C HA 0.606 5.066 4.460 0.000 0.000 0.361 324 C C -0.343 174.594 174.990 -0.089 0.000 1.665 324 C CA -0.900 58.085 59.018 -0.055 0.000 1.445 324 C CB 1.634 29.376 27.740 0.002 0.000 2.144 324 C HN 0.585 nan 8.230 nan 0.000 0.448 325 E N 1.830 121.992 120.200 -0.063 0.000 2.259 325 E HA 0.284 4.635 4.350 0.000 0.000 0.281 325 E C 0.126 176.710 176.600 -0.027 0.000 1.037 325 E CA 0.456 56.816 56.400 -0.066 0.000 0.854 325 E CB 1.613 31.282 29.700 -0.052 0.000 1.051 325 E HN 0.708 nan 8.360 nan 0.000 0.409 326 S N 1.778 117.469 115.700 -0.016 0.000 2.566 326 S HA 0.175 4.645 4.470 0.000 0.000 0.280 326 S C 0.623 175.238 174.600 0.024 0.000 1.343 326 S CA 0.357 58.589 58.200 0.053 0.000 1.036 326 S CB 0.552 63.822 63.200 0.117 0.000 0.866 326 S HN 0.553 nan 8.310 nan 0.000 0.526 327 A N 2.777 125.619 122.820 0.037 0.000 2.508 327 A HA 0.646 4.966 4.320 0.000 0.000 0.257 327 A C 0.818 178.406 177.584 0.007 0.000 1.226 327 A CA 0.319 52.364 52.037 0.013 0.000 0.947 327 A CB -0.566 18.441 19.000 0.011 0.000 1.079 327 A HN 1.936 nan 8.150 nan 0.000 0.531 328 G N -0.928 107.878 108.800 0.010 0.000 2.742 328 G HA2 0.132 4.092 3.960 0.000 0.000 0.686 328 G HA3 0.132 4.092 3.960 0.000 0.000 0.686 328 G C 0.510 175.414 174.900 0.007 0.000 1.220 328 G CA 0.152 45.240 45.100 -0.021 0.000 0.783 328 G HN 1.084 nan 8.290 nan 0.000 0.646 329 T N -0.934 113.592 114.554 -0.047 0.000 2.635 329 T HA -0.245 4.105 4.350 0.000 0.000 0.267 329 T C 2.069 176.810 174.700 0.067 0.000 1.040 329 T CA 2.310 64.424 62.100 0.024 0.000 1.156 329 T CB -0.312 68.505 68.868 -0.085 0.000 0.863 329 T HN 0.665 nan 8.240 nan 0.000 0.430 330 Q N 0.627 120.439 119.800 0.021 0.000 2.167 330 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 330 Q C 2.300 178.308 176.000 0.015 0.000 0.970 330 Q CA 1.440 57.254 55.803 0.018 0.000 0.855 330 Q CB -0.339 28.402 28.738 0.004 0.000 0.911 330 Q HN 0.586 nan 8.270 nan 0.000 0.438 331 E N 1.424 121.633 120.200 0.014 0.000 2.152 331 E HA -0.124 4.226 4.350 0.000 0.000 0.192 331 E C 1.231 177.837 176.600 0.010 0.000 0.983 331 E CA 0.902 57.307 56.400 0.009 0.000 0.818 331 E CB 0.020 29.723 29.700 0.006 0.000 0.758 331 E HN 0.203 nan 8.360 nan 0.000 0.467 332 D N -0.071 120.349 120.400 0.033 0.000 2.144 332 D HA -0.124 4.516 4.640 0.000 0.000 0.199 332 D C 1.707 177.985 176.300 -0.038 0.000 0.984 332 D CA 1.498 55.507 54.000 0.016 0.000 0.834 332 D CB -0.407 40.455 40.800 0.104 0.000 0.955 332 D HN 0.292 nan 8.370 nan 0.000 0.465 333 A N 0.953 123.771 122.820 -0.005 0.000 1.902 333 A HA -0.027 4.293 4.320 0.000 0.000 0.217 333 A C 2.300 179.862 177.584 -0.037 0.000 1.181 333 A CA 2.157 54.178 52.037 -0.026 0.000 0.623 333 A CB -0.659 18.344 19.000 0.005 0.000 0.818 333 A HN 0.238 nan 8.150 nan 0.000 0.443 334 A N -0.852 121.956 122.820 -0.020 0.000 1.898 334 A HA -0.025 4.296 4.320 0.000 0.000 0.216 334 A C 2.429 180.001 177.584 -0.020 0.000 1.181 334 A CA 1.887 53.915 52.037 -0.015 0.000 0.620 334 A CB -0.929 18.067 19.000 -0.006 0.000 0.819 334 A HN 0.422 nan 8.150 nan 0.000 0.442 335 S N 0.045 115.728 115.700 -0.030 0.000 2.369 335 S HA -0.186 4.284 4.470 0.000 0.000 0.225 335 S C 1.830 176.402 174.600 -0.046 0.000 1.043 335 S CA 1.762 59.943 58.200 -0.031 0.000 1.074 335 S CB -0.548 62.625 63.200 -0.045 0.000 0.962 335 S HN 0.522 nan 8.310 nan 0.000 0.433 336 L N 0.829 121.962 121.223 -0.149 0.000 2.131 336 L HA -0.116 4.225 4.340 0.000 0.000 0.210 336 L C 2.617 179.478 176.870 -0.014 0.000 1.092 336 L CA 1.185 55.890 54.840 -0.224 0.000 0.759 336 L CB -0.627 41.166 42.059 -0.443 0.000 0.903 336 L HN 0.287 nan 8.230 nan 0.000 0.435 337 R N -0.367 120.129 120.500 -0.007 0.000 2.092 337 R HA -0.093 4.247 4.340 0.000 0.000 0.231 337 R C 2.240 178.564 176.300 0.040 0.000 1.119 337 R CA 1.079 57.196 56.100 0.028 0.000 0.970 337 R CB -0.408 29.898 30.300 0.008 0.000 0.864 337 R HN 0.221 nan 8.270 nan 0.000 0.440 338 V N 0.714 120.648 119.914 0.032 0.000 2.453 338 V HA -0.206 3.914 4.120 0.000 0.000 0.247 338 V C 1.929 178.041 176.094 0.031 0.000 1.048 338 V CA 1.424 63.736 62.300 0.020 0.000 1.049 338 V CB -0.594 31.238 31.823 0.015 0.000 0.672 338 V HN 0.174 nan 8.190 nan 0.000 0.457 339 F N 1.751 121.657 119.950 -0.074 0.000 2.091 339 F HA -0.281 4.246 4.527 0.000 0.000 0.299 339 F C 2.397 178.141 175.800 -0.094 0.000 1.103 339 F CA 2.453 60.404 58.000 -0.082 0.000 1.228 339 F CB -0.438 38.507 39.000 -0.091 0.000 0.984 339 F HN 0.129 nan 8.300 nan 0.000 0.477 340 T N -0.393 114.257 114.554 0.159 0.000 2.904 340 T HA -0.140 4.210 4.350 0.000 0.000 0.267 340 T C 1.665 176.373 174.700 0.014 0.000 1.059 340 T CA 1.514 63.712 62.100 0.163 0.000 1.137 340 T CB -0.267 68.783 68.868 0.304 0.000 0.879 340 T HN 0.384 nan 8.240 nan 0.000 0.467 341 E N 1.062 121.242 120.200 -0.033 0.000 2.107 341 E HA 0.022 4.372 4.350 0.000 0.000 0.191 341 E C 2.524 179.010 176.600 -0.189 0.000 0.982 341 E CA 0.827 57.180 56.400 -0.079 0.000 0.809 341 E CB -0.162 29.503 29.700 -0.059 0.000 0.756 341 E HN 0.464 nan 8.360 nan 0.000 0.459 342 A N 1.204 123.859 122.820 -0.275 0.000 1.873 342 A HA -0.179 4.141 4.320 0.000 0.000 0.215 342 A C 2.144 179.333 177.584 -0.659 0.000 1.186 342 A CA 1.178 52.907 52.037 -0.514 0.000 0.616 342 A CB -0.293 18.444 19.000 -0.437 0.000 0.823 342 A HN 0.117 nan 8.150 nan 0.000 0.442 343 M N -0.219 119.125 119.600 -0.427 0.000 2.159 343 M HA -0.112 4.368 4.480 0.000 0.000 0.263 343 M C 2.175 178.441 176.300 -0.057 0.000 1.063 343 M CA 1.989 57.160 55.300 -0.215 0.000 1.110 343 M CB -1.846 30.538 32.600 -0.361 0.000 1.374 343 M HN 0.461 nan 8.290 nan 0.000 0.411 344 T N -0.132 114.377 114.554 -0.075 0.000 2.737 344 T HA -0.106 4.244 4.350 0.000 0.000 0.265 344 T C 1.989 176.649 174.700 -0.067 0.000 1.038 344 T CA 1.048 63.134 62.100 -0.024 0.000 1.144 344 T CB -0.176 68.681 68.868 -0.019 0.000 0.866 344 T HN 0.359 nan 8.240 nan 0.000 0.434 345 R N -0.079 120.313 120.500 -0.179 0.000 2.127 345 R HA -0.080 4.260 4.340 0.000 0.000 0.238 345 R C 1.838 178.082 176.300 -0.094 0.000 1.134 345 R CA 1.203 57.190 56.100 -0.189 0.000 0.975 345 R CB -0.276 29.823 30.300 -0.336 0.000 0.865 345 R HN 0.431 nan 8.270 nan 0.000 0.447 346 Y N -0.190 120.061 120.300 -0.081 0.000 2.529 346 Y HA 0.064 4.614 4.550 0.000 0.000 0.290 346 Y C 0.904 176.758 175.900 -0.076 0.000 1.177 346 Y CA -0.059 57.980 58.100 -0.102 0.000 1.305 346 Y CB -0.039 38.380 38.460 -0.069 0.000 1.047 346 Y HN -0.045 nan 8.280 nan 0.000 0.522 347 S N -0.253 115.497 115.700 0.084 0.000 4.064 347 S HA -0.024 4.446 4.470 0.000 0.000 0.405 347 S C -0.200 174.430 174.600 0.050 0.000 0.923 347 S CA 0.432 58.665 58.200 0.056 0.000 1.172 347 S CB -1.465 61.753 63.200 0.029 0.000 0.833 347 S HN 0.780 nan 8.310 nan 0.000 0.528 348 A N 1.751 124.624 122.820 0.089 0.000 3.411 348 A HA 0.560 4.880 4.320 0.000 0.000 0.238 348 A C -2.575 175.155 177.584 0.242 0.000 1.140 348 A CA -0.504 51.617 52.037 0.140 0.000 0.980 348 A CB 0.861 19.967 19.000 0.177 0.000 1.371 348 A HN 0.406 nan 8.150 nan 0.000 0.700 349 P HA 0.373 nan 4.420 nan 0.000 0.274 349 P C -2.856 174.525 177.300 0.136 0.000 1.246 349 P CA -1.227 61.963 63.100 0.150 0.000 0.795 349 P CB 0.337 32.052 31.700 0.026 0.000 1.006 350 P HA 0.089 nan 4.420 nan 0.000 0.277 350 P C 0.678 177.918 177.300 -0.100 0.000 1.240 350 P CA 0.094 63.102 63.100 -0.152 0.000 0.798 350 P CB 0.709 32.326 31.700 -0.139 0.000 0.979 351 G N 1.577 110.300 108.800 -0.127 0.000 2.624 351 G HA2 -0.000 3.960 3.960 0.000 0.000 0.216 351 G HA3 -0.000 3.960 3.960 0.000 0.000 0.216 351 G C -0.210 174.646 174.900 -0.073 0.000 1.274 351 G CA 0.316 45.374 45.100 -0.070 0.000 0.856 351 G HN 0.439 nan 8.290 nan 0.000 0.555 352 D N 1.780 122.130 120.400 -0.084 0.000 2.225 352 D HA 0.379 5.019 4.640 0.000 0.000 0.248 352 D C -2.178 174.070 176.300 -0.087 0.000 1.096 352 D CA -1.448 52.514 54.000 -0.063 0.000 0.863 352 D CB 1.504 42.280 40.800 -0.041 0.000 1.156 352 D HN 0.041 nan 8.370 nan 0.000 0.450 353 P HA 0.102 nan 4.420 nan 0.000 0.265 353 P C -2.474 174.829 177.300 0.005 0.000 1.193 353 P CA -0.993 62.101 63.100 -0.010 0.000 0.765 353 P CB -0.359 31.346 31.700 0.008 0.000 0.823 354 P HA 0.074 nan 4.420 nan 0.000 0.268 354 P C -0.550 176.743 177.300 -0.011 0.000 1.205 354 P CA 0.296 63.452 63.100 0.093 0.000 0.771 354 P CB 0.615 32.441 31.700 0.210 0.000 0.858 355 Q N 2.543 122.355 119.800 0.020 0.000 2.337 355 Q HA 0.458 4.798 4.340 0.000 0.000 0.266 355 Q C -2.473 173.514 176.000 -0.021 0.000 1.023 355 Q CA -2.312 53.483 55.803 -0.014 0.000 0.829 355 Q CB 1.338 30.083 28.738 0.011 0.000 1.306 355 Q HN 0.329 nan 8.270 nan 0.000 0.449 356 P HA 0.163 nan 4.420 nan 0.000 0.276 356 P C -0.548 176.580 177.300 -0.287 0.000 1.230 356 P CA -0.035 62.951 63.100 -0.191 0.000 0.776 356 P CB 0.877 32.461 31.700 -0.194 0.000 0.888 357 E N 2.014 121.993 120.200 -0.368 0.000 2.266 357 E HA 0.241 4.592 4.350 0.000 0.000 0.268 357 E C -0.619 175.786 176.600 -0.325 0.000 0.879 357 E CA -0.367 55.876 56.400 -0.261 0.000 0.762 357 E CB 1.572 31.235 29.700 -0.063 0.000 1.199 357 E HN 0.447 nan 8.360 nan 0.000 0.422 358 Y N -0.330 120.123 120.300 0.255 0.000 2.588 358 Y HA 0.181 4.732 4.550 0.000 0.000 0.247 358 Y C 0.223 176.384 175.900 0.435 0.000 1.157 358 Y CA -0.454 57.870 58.100 0.373 0.000 1.215 358 Y CB 1.051 39.618 38.460 0.178 0.000 1.245 358 Y HN 0.253 nan 8.280 nan 0.000 0.534 359 D N 0.657 121.212 120.400 0.257 0.000 2.471 359 D HA 0.118 4.758 4.640 0.000 0.000 0.245 359 D C 0.789 176.848 176.300 -0.402 0.000 1.116 359 D CA -0.315 53.687 54.000 0.003 0.000 0.853 359 D CB 1.637 42.454 40.800 0.028 0.000 1.123 359 D HN 0.126 nan 8.370 nan 0.000 0.540 360 L N 4.373 124.996 121.223 -1.000 0.000 2.089 360 L HA -0.146 4.194 4.340 0.000 0.000 0.213 360 L C 1.497 178.029 176.870 -0.563 0.000 1.079 360 L CA 2.001 56.107 54.840 -1.224 0.000 0.758 360 L CB -0.283 40.855 42.059 -1.536 0.000 0.891 360 L HN 0.509 nan 8.230 nan 0.000 0.433 361 E N -0.909 119.066 120.200 -0.375 0.000 2.516 361 E HA -0.100 4.251 4.350 0.000 0.000 0.199 361 E C 1.821 178.332 176.600 -0.149 0.000 1.069 361 E CA 0.406 56.677 56.400 -0.215 0.000 0.876 361 E CB -0.092 29.528 29.700 -0.132 0.000 0.843 361 E HN 0.557 nan 8.360 nan 0.000 0.530 362 L N 0.584 121.716 121.223 -0.152 0.000 2.616 362 L HA 0.229 4.569 4.340 0.000 0.000 0.229 362 L C 0.694 177.510 176.870 -0.089 0.000 1.110 362 L CA -0.155 54.632 54.840 -0.089 0.000 0.884 362 L CB 0.362 42.392 42.059 -0.049 0.000 1.115 362 L HN 0.054 nan 8.230 nan 0.000 0.481 363 I N 0.404 120.891 120.570 -0.138 0.000 2.416 363 I HA 0.064 4.234 4.170 0.000 0.000 0.288 363 I C 0.086 176.152 176.117 -0.085 0.000 1.051 363 I CA 0.289 61.524 61.300 -0.110 0.000 1.375 363 I CB 1.206 39.118 38.000 -0.147 0.000 1.407 363 I HN -0.065 nan 8.210 nan 0.000 0.516 364 T N 5.152 119.677 114.554 -0.049 0.000 2.771 364 T HA 0.475 4.825 4.350 0.000 0.000 0.281 364 T C -0.279 174.409 174.700 -0.020 0.000 0.982 364 T CA -0.616 61.468 62.100 -0.027 0.000 0.978 364 T CB 0.977 69.838 68.868 -0.012 0.000 0.930 364 T HN 0.748 nan 8.240 nan 0.000 0.447 365 S N 0.816 116.509 115.700 -0.011 0.000 2.546 365 S HA 0.384 4.855 4.470 0.000 0.000 0.272 365 S C 0.045 174.658 174.600 0.021 0.000 1.140 365 S CA -0.844 57.350 58.200 -0.009 0.000 0.920 365 S CB 0.465 63.643 63.200 -0.038 0.000 1.083 365 S HN 0.903 nan 8.310 nan 0.000 0.476 366 C N 2.327 121.643 119.300 0.028 0.000 4.114 366 C HA -0.164 4.296 4.460 0.000 0.000 0.300 366 C C 1.354 176.414 174.990 0.117 0.000 1.423 366 C CA 0.800 59.862 59.018 0.073 0.000 2.034 366 C CB -3.304 24.483 27.740 0.079 0.000 1.299 366 C HN 1.790 nan 8.230 nan 0.000 0.727 367 S N -1.766 113.986 115.700 0.087 0.000 3.445 367 S HA -0.189 4.281 4.470 0.000 0.000 0.319 367 S C 0.203 174.861 174.600 0.097 0.000 1.209 367 S CA 1.195 59.446 58.200 0.085 0.000 0.934 367 S CB -1.056 62.206 63.200 0.104 0.000 0.999 367 S HN 1.092 nan 8.310 nan 0.000 0.582 368 S N 1.673 117.432 115.700 0.098 0.000 2.595 368 S HA 0.734 5.205 4.470 0.000 0.000 0.281 368 S C -0.489 174.138 174.600 0.044 0.000 1.117 368 S CA -1.036 57.240 58.200 0.126 0.000 0.873 368 S CB 1.813 65.159 63.200 0.244 0.000 1.108 368 S HN 0.561 nan 8.310 nan 0.000 0.477 369 N N -0.394 118.320 118.700 0.022 0.000 2.321 369 N HA 0.511 5.252 4.740 0.000 0.000 0.290 369 N C -1.277 174.174 175.510 -0.098 0.000 1.212 369 N CA -0.614 52.404 53.050 -0.053 0.000 0.767 369 N CB 1.185 39.631 38.487 -0.069 0.000 1.494 369 N HN 0.335 nan 8.380 nan 0.000 0.479 370 V N 0.507 120.328 119.914 -0.154 0.000 2.686 370 V HA 0.355 4.475 4.120 0.000 0.000 0.295 370 V C 0.544 176.507 176.094 -0.219 0.000 1.055 370 V CA 0.074 62.256 62.300 -0.197 0.000 1.050 370 V CB 0.911 32.606 31.823 -0.212 0.000 0.984 370 V HN 0.876 nan 8.190 nan 0.000 0.482 371 S N 3.039 118.530 115.700 -0.349 0.000 2.685 371 S HA 0.773 5.244 4.470 0.000 0.000 0.282 371 S C -1.345 173.160 174.600 -0.158 0.000 1.159 371 S CA -0.491 57.548 58.200 -0.268 0.000 0.833 371 S CB 2.080 65.100 63.200 -0.300 0.000 1.151 371 S HN 0.517 nan 8.310 nan 0.000 0.485 372 V N 1.254 121.176 119.914 0.013 0.000 2.769 372 V HA 0.976 5.096 4.120 0.000 0.000 0.312 372 V C 0.084 176.218 176.094 0.067 0.000 1.061 372 V CA 0.308 62.583 62.300 -0.041 0.000 0.931 372 V CB 1.350 32.995 31.823 -0.298 0.000 1.010 372 V HN 1.244 nan 8.190 nan 0.000 0.433 373 A N 4.262 127.004 122.820 -0.130 0.000 2.566 373 A HA 0.834 5.154 4.320 0.000 0.000 0.291 373 A C -1.166 176.100 177.584 -0.529 0.000 1.278 373 A CA -0.558 51.283 52.037 -0.327 0.000 0.711 373 A CB 1.663 20.208 19.000 -0.758 0.000 1.332 373 A HN 0.868 nan 8.150 nan 0.000 0.478 374 H N 0.193 118.924 119.070 -0.565 0.000 2.637 374 H HA 0.377 4.933 4.556 0.000 0.000 0.363 374 H C -1.037 173.954 175.328 -0.562 0.000 1.131 374 H CA -0.463 55.264 56.048 -0.535 0.000 1.183 374 H CB 1.908 31.322 29.762 -0.579 0.000 1.637 374 H HN 0.908 nan 8.280 nan 0.000 0.531 375 D N 1.072 121.353 120.400 -0.199 0.000 2.469 375 D HA 0.158 4.798 4.640 0.000 0.000 0.278 375 D C 1.420 177.780 176.300 0.101 0.000 1.231 375 D CA -0.313 53.646 54.000 -0.069 0.000 1.075 375 D CB 0.150 40.922 40.800 -0.046 0.000 1.121 375 D HN 0.444 nan 8.370 nan 0.000 0.571 376 A N -0.605 122.290 122.820 0.126 0.000 1.978 376 A HA -0.126 4.195 4.320 0.000 0.000 0.220 376 A C 2.100 179.766 177.584 0.137 0.000 1.170 376 A CA 1.833 53.961 52.037 0.152 0.000 0.636 376 A CB -0.895 18.156 19.000 0.085 0.000 0.810 376 A HN 0.437 nan 8.150 nan 0.000 0.448 377 S N -2.004 113.751 115.700 0.092 0.000 2.593 377 S HA 0.357 4.828 4.470 0.000 0.000 0.217 377 S C 1.446 176.093 174.600 0.078 0.000 0.966 377 S CA 0.851 59.091 58.200 0.067 0.000 0.914 377 S CB 0.169 63.393 63.200 0.039 0.000 0.776 377 S HN 1.590 nan 8.310 nan 0.000 0.523 378 G N 2.014 110.881 108.800 0.111 0.000 2.175 378 G HA2 -0.293 3.668 3.960 0.000 0.000 0.244 378 G HA3 -0.293 3.668 3.960 0.000 0.000 0.244 378 G C 0.120 175.108 174.900 0.148 0.000 0.982 378 G CA 0.221 45.396 45.100 0.126 0.000 0.641 378 G HN 0.513 nan 8.290 nan 0.000 0.527 379 K N 0.956 121.380 120.400 0.039 0.000 2.489 379 K HA 0.310 4.630 4.320 0.000 0.000 0.278 379 K C 0.764 177.243 176.600 -0.202 0.000 1.000 379 K CA -0.345 55.916 56.287 -0.044 0.000 1.012 379 K CB 0.230 32.700 32.500 -0.050 0.000 0.903 379 K HN 0.326 nan 8.250 nan 0.000 0.485 380 R N 2.194 122.506 120.500 -0.314 0.000 2.442 380 R HA 0.135 4.475 4.340 0.000 0.000 0.291 380 R C -0.722 175.292 176.300 -0.477 0.000 1.069 380 R CA -0.318 55.428 56.100 -0.590 0.000 1.022 380 R CB 0.713 30.698 30.300 -0.526 0.000 0.976 380 R HN 0.456 nan 8.270 nan 0.000 0.443 381 V N 1.125 120.724 119.914 -0.525 0.000 2.569 381 V HA 0.367 4.487 4.120 0.000 0.000 0.301 381 V C -1.029 174.887 176.094 -0.296 0.000 1.044 381 V CA -1.251 60.847 62.300 -0.338 0.000 0.874 381 V CB 1.040 32.744 31.823 -0.198 0.000 1.002 381 V HN 0.542 nan 8.190 nan 0.000 0.424 382 Y N 5.394 125.679 120.300 -0.024 0.000 2.346 382 Y HA 0.659 5.209 4.550 0.000 0.000 0.330 382 Y C 0.220 176.175 175.900 0.091 0.000 1.178 382 Y CA 0.132 58.229 58.100 -0.005 0.000 1.331 382 Y CB 0.867 39.284 38.460 -0.072 0.000 1.253 382 Y HN 0.894 nan 8.280 nan 0.000 0.529 383 Y N 0.318 120.675 120.300 0.097 0.000 2.644 383 Y HA 0.724 5.274 4.550 0.000 0.000 0.338 383 Y C -2.106 173.849 175.900 0.091 0.000 1.119 383 Y CA -2.112 56.028 58.100 0.065 0.000 1.060 383 Y CB 0.699 39.175 38.460 0.026 0.000 1.294 383 Y HN 0.452 nan 8.280 nan 0.000 0.472 384 L N 1.846 123.113 121.223 0.074 0.000 2.307 384 L HA 0.762 5.102 4.340 0.000 0.000 0.282 384 L C 0.011 177.045 176.870 0.273 0.000 1.051 384 L CA 0.320 55.193 54.840 0.055 0.000 0.804 384 L CB 1.600 43.712 42.059 0.087 0.000 1.197 384 L HN 1.036 nan 8.230 nan 0.000 0.431 385 T N 3.820 118.517 114.554 0.239 0.000 2.754 385 T HA 0.819 5.170 4.350 0.000 0.000 0.296 385 T C -1.274 173.579 174.700 0.255 0.000 1.205 385 T CA -0.610 61.731 62.100 0.401 0.000 1.009 385 T CB 1.188 70.254 68.868 0.329 0.000 1.368 385 T HN 0.829 nan 8.240 nan 0.000 0.509 386 R N 0.425 120.991 120.500 0.110 0.000 2.747 386 R HA 0.528 4.868 4.340 0.000 0.000 0.272 386 R C -1.537 174.591 176.300 -0.287 0.000 1.032 386 R CA -1.006 55.035 56.100 -0.097 0.000 0.896 386 R CB 0.495 30.682 30.300 -0.188 0.000 1.253 386 R HN 0.485 nan 8.270 nan 0.000 0.461 387 D N 1.620 121.852 120.400 -0.280 0.000 2.371 387 D HA 0.100 4.740 4.640 0.000 0.000 0.256 387 D C -1.416 174.534 176.300 -0.583 0.000 1.193 387 D CA -1.617 52.176 54.000 -0.345 0.000 0.881 387 D CB 1.421 42.106 40.800 -0.191 0.000 1.143 387 D HN 0.319 nan 8.370 nan 0.000 0.473 388 P HA -0.017 nan 4.420 nan 0.000 0.245 388 P C 1.153 178.138 177.300 -0.524 0.000 1.212 388 P CA 0.248 62.692 63.100 -1.093 0.000 0.774 388 P CB 0.272 31.244 31.700 -1.213 0.000 0.999 389 T N -0.386 113.976 114.554 -0.320 0.000 2.635 389 T HA -0.144 4.206 4.350 0.000 0.000 0.267 389 T C 1.784 176.422 174.700 -0.103 0.000 1.040 389 T CA 2.311 64.320 62.100 -0.153 0.000 1.156 389 T CB -1.117 67.704 68.868 -0.079 0.000 0.863 389 T HN 0.201 nan 8.240 nan 0.000 0.430 390 T N 1.976 116.465 114.554 -0.108 0.000 2.812 390 T HA -0.013 4.337 4.350 0.000 0.000 0.264 390 T C -0.588 174.066 174.700 -0.077 0.000 1.042 390 T CA 0.896 62.958 62.100 -0.063 0.000 1.140 390 T CB -1.118 67.739 68.868 -0.019 0.000 0.870 390 T HN 0.307 nan 8.240 nan 0.000 0.445 391 P HA -0.073 nan 4.420 nan 0.000 0.216 391 P C 1.395 178.720 177.300 0.043 0.000 1.154 391 P CA 1.109 64.192 63.100 -0.028 0.000 0.865 391 P CB -0.135 31.464 31.700 -0.167 0.000 0.789 392 L N -1.757 119.454 121.223 -0.019 0.000 2.095 392 L HA -0.041 4.300 4.340 0.000 0.000 0.204 392 L C 2.520 179.441 176.870 0.086 0.000 1.080 392 L CA 1.198 56.063 54.840 0.041 0.000 0.759 392 L CB -1.176 40.872 42.059 -0.018 0.000 0.914 392 L HN -0.092 nan 8.230 nan 0.000 0.439 393 A N 0.422 123.276 122.820 0.058 0.000 1.917 393 A HA -0.257 4.064 4.320 0.000 0.000 0.219 393 A C 2.384 180.044 177.584 0.128 0.000 1.182 393 A CA 1.873 53.965 52.037 0.092 0.000 0.633 393 A CB -0.525 18.502 19.000 0.045 0.000 0.819 393 A HN 0.322 nan 8.150 nan 0.000 0.448 394 R N -0.880 119.666 120.500 0.076 0.000 2.092 394 R HA 0.010 4.350 4.340 0.000 0.000 0.231 394 R C 2.451 178.906 176.300 0.258 0.000 1.119 394 R CA 1.092 57.248 56.100 0.093 0.000 0.970 394 R CB -0.385 29.910 30.300 -0.008 0.000 0.864 394 R HN 0.517 nan 8.270 nan 0.000 0.440 395 A N 1.008 124.009 122.820 0.302 0.000 1.969 395 A HA -0.047 4.273 4.320 0.000 0.000 0.218 395 A C 2.310 180.185 177.584 0.486 0.000 1.169 395 A CA 1.426 53.770 52.037 0.511 0.000 0.635 395 A CB -0.510 18.834 19.000 0.572 0.000 0.810 395 A HN 0.380 nan 8.150 nan 0.000 0.445 396 A N -1.137 121.870 122.820 0.311 0.000 1.908 396 A HA -0.211 4.109 4.320 0.000 0.000 0.218 396 A C 2.093 179.824 177.584 0.245 0.000 1.181 396 A CA 1.468 53.647 52.037 0.236 0.000 0.627 396 A CB -0.787 18.333 19.000 0.199 0.000 0.818 396 A HN 0.845 nan 8.150 nan 0.000 0.445 397 W N 0.803 122.171 121.300 0.113 0.000 2.407 397 W HA -0.080 4.580 4.660 0.000 0.000 0.305 397 W C 1.650 178.229 176.519 0.100 0.000 1.196 397 W CA 1.679 59.069 57.345 0.076 0.000 1.311 397 W CB -0.311 29.177 29.460 0.047 0.000 1.135 397 W HN 0.541 nan 8.180 nan 0.000 0.514 398 E N -0.561 119.927 120.200 0.480 0.000 2.409 398 E HA -0.137 4.213 4.350 0.000 0.000 0.198 398 E C 1.870 178.658 176.600 0.314 0.000 1.024 398 E CA 1.331 57.980 56.400 0.414 0.000 0.861 398 E CB -0.131 29.863 29.700 0.491 0.000 0.788 398 E HN 0.060 nan 8.360 nan 0.000 0.521 399 T N -0.060 114.650 114.554 0.261 0.000 2.995 399 T HA -0.014 4.336 4.350 0.000 0.000 0.269 399 T C 1.633 176.300 174.700 -0.055 0.000 1.091 399 T CA 1.110 63.256 62.100 0.077 0.000 1.128 399 T CB 0.141 69.081 68.868 0.120 0.000 0.891 399 T HN 0.245 nan 8.240 nan 0.000 0.492 400 A N 0.120 122.881 122.820 -0.099 0.000 2.070 400 A HA 0.363 4.684 4.320 0.000 0.000 0.202 400 A C 0.849 178.299 177.584 -0.224 0.000 1.277 400 A CA -0.063 51.859 52.037 -0.191 0.000 0.872 400 A CB 0.582 19.427 19.000 -0.257 0.000 0.933 400 A HN 0.080 nan 8.150 nan 0.000 0.475 401 R N 0.845 121.229 120.500 -0.192 0.000 2.480 401 R HA 0.389 4.730 4.340 0.000 0.000 0.306 401 R C -1.579 174.727 176.300 0.009 0.000 0.958 401 R CA -0.550 55.489 56.100 -0.102 0.000 0.861 401 R CB 0.518 30.783 30.300 -0.057 0.000 1.171 401 R HN 0.511 nan 8.270 nan 0.000 0.445 402 H N 0.804 119.951 119.070 0.128 0.000 2.964 402 H HA 0.112 4.668 4.556 0.000 0.000 0.328 402 H C 0.624 176.044 175.328 0.154 0.000 1.030 402 H CA 0.939 57.072 56.048 0.142 0.000 1.445 402 H CB 0.646 30.465 29.762 0.093 0.000 1.449 402 H HN 0.541 nan 8.280 nan 0.000 0.581 403 T N 0.740 115.456 114.554 0.269 0.000 2.907 403 T HA 0.216 4.566 4.350 0.000 0.000 0.292 403 T C -1.627 173.131 174.700 0.097 0.000 1.043 403 T CA -2.056 60.152 62.100 0.180 0.000 1.003 403 T CB 1.876 70.845 68.868 0.168 0.000 1.084 403 T HN 0.296 nan 8.240 nan 0.000 0.483 404 P HA -0.033 nan 4.420 nan 0.000 0.216 404 P C 0.228 177.512 177.300 -0.027 0.000 1.154 404 P CA 0.729 63.826 63.100 -0.005 0.000 0.865 404 P CB -0.133 31.587 31.700 0.034 0.000 0.789 405 V N 1.444 121.353 119.914 -0.009 0.000 2.459 405 V HA 0.235 4.356 4.120 0.000 0.000 0.295 405 V C 0.215 176.278 176.094 -0.052 0.000 1.029 405 V CA -0.783 61.495 62.300 -0.037 0.000 0.874 405 V CB 1.569 33.372 31.823 -0.033 0.000 0.985 405 V HN 0.020 nan 8.190 nan 0.000 0.438 406 N N 2.993 121.610 118.700 -0.137 0.000 2.645 406 N HA 0.080 4.820 4.740 0.000 0.000 0.233 406 N C 1.306 176.596 175.510 -0.366 0.000 1.058 406 N CA 0.127 53.018 53.050 -0.264 0.000 0.942 406 N CB 1.616 39.803 38.487 -0.500 0.000 1.210 406 N HN 0.849 nan 8.380 nan 0.000 0.512 407 S N 2.402 118.008 115.700 -0.157 0.000 2.368 407 S HA -0.136 4.334 4.470 0.000 0.000 0.225 407 S C 1.956 176.511 174.600 -0.075 0.000 1.030 407 S CA 0.303 58.452 58.200 -0.085 0.000 0.999 407 S CB -0.517 62.681 63.200 -0.002 0.000 0.844 407 S HN 0.799 nan 8.310 nan 0.000 0.459 408 W N 1.908 123.114 121.300 -0.156 0.000 2.304 408 W HA -0.196 4.464 4.660 0.000 0.000 0.315 408 W C 1.785 178.212 176.519 -0.153 0.000 1.233 408 W CA 0.921 58.117 57.345 -0.250 0.000 1.261 408 W CB -1.274 27.633 29.460 -0.921 0.000 1.150 408 W HN 0.368 nan 8.180 nan 0.000 0.494 409 L N 2.878 123.392 121.223 -1.180 0.000 2.027 409 L HA 0.091 4.431 4.340 0.000 0.000 0.206 409 L C 2.760 179.403 176.870 -0.379 0.000 1.074 409 L CA 2.954 57.166 54.840 -1.046 0.000 0.745 409 L CB -1.470 39.760 42.059 -1.381 0.000 0.898 409 L HN 0.095 nan 8.230 nan 0.000 0.433 410 G N -0.789 107.834 108.800 -0.295 0.000 2.422 410 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 410 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 410 G C 1.430 176.333 174.900 0.006 0.000 1.146 410 G CA 0.746 45.772 45.100 -0.123 0.000 0.769 410 G HN 0.464 nan 8.290 nan 0.000 0.547 411 N N 0.440 119.193 118.700 0.090 0.000 2.309 411 N HA -0.002 4.738 4.740 0.000 0.000 0.182 411 N C 2.139 177.763 175.510 0.189 0.000 1.018 411 N CA 0.510 53.732 53.050 0.287 0.000 0.876 411 N CB -0.033 38.691 38.487 0.396 0.000 0.972 411 N HN 0.332 nan 8.380 nan 0.000 0.434 412 I N 0.728 121.362 120.570 0.107 0.000 2.315 412 I HA -0.170 4.000 4.170 0.000 0.000 0.248 412 I C 1.932 178.073 176.117 0.040 0.000 1.117 412 I CA 0.781 62.130 61.300 0.082 0.000 1.404 412 I CB 0.028 38.139 38.000 0.186 0.000 1.071 412 I HN 0.004 nan 8.210 nan 0.000 0.419 413 I N -0.401 120.204 120.570 0.059 0.000 2.233 413 I HA -0.256 3.914 4.170 0.000 0.000 0.243 413 I C 2.331 178.533 176.117 0.141 0.000 1.093 413 I CA 1.014 62.383 61.300 0.114 0.000 1.380 413 I CB -0.181 37.896 38.000 0.129 0.000 1.067 413 I HN 0.161 nan 8.210 nan 0.000 0.413 414 M N -0.721 118.889 119.600 0.016 0.000 2.254 414 M HA -0.111 4.369 4.480 0.000 0.000 0.265 414 M C 1.040 177.123 176.300 -0.362 0.000 1.066 414 M CA 1.775 56.968 55.300 -0.178 0.000 1.123 414 M CB -0.729 31.665 32.600 -0.344 0.000 1.388 414 M HN 0.212 nan 8.290 nan 0.000 0.425 415 Y N -0.760 119.498 120.300 -0.070 0.000 2.716 415 Y HA 0.488 5.039 4.550 0.000 0.000 0.260 415 Y C 1.816 177.438 175.900 -0.463 0.000 1.141 415 Y CA -0.242 57.706 58.100 -0.253 0.000 1.168 415 Y CB -0.833 37.398 38.460 -0.381 0.000 1.189 415 Y HN 0.154 nan 8.280 nan 0.000 0.549 416 A N 1.213 123.810 122.820 -0.372 0.000 1.929 416 A HA -0.230 4.090 4.320 0.000 0.000 0.221 416 A C -0.379 176.907 177.584 -0.496 0.000 1.211 416 A CA 2.110 53.877 52.037 -0.449 0.000 0.657 416 A CB -1.523 17.155 19.000 -0.537 0.000 0.827 416 A HN 0.299 nan 8.150 nan 0.000 0.462 417 P HA 0.025 nan 4.420 nan 0.000 0.233 417 P C 0.686 177.732 177.300 -0.424 0.000 1.167 417 P CA 1.254 64.090 63.100 -0.440 0.000 0.770 417 P CB -0.423 31.067 31.700 -0.349 0.000 0.837 418 T N -2.822 111.484 114.554 -0.414 0.000 2.868 418 T HA 0.130 4.480 4.350 0.000 0.000 0.292 418 T C 1.111 175.414 174.700 -0.661 0.000 1.028 418 T CA -0.689 61.129 62.100 -0.470 0.000 1.059 418 T CB 0.518 68.952 68.868 -0.724 0.000 0.991 418 T HN -0.204 nan 8.240 nan 0.000 0.531 419 L N 1.514 122.264 121.223 -0.789 0.000 2.012 419 L HA 0.019 4.359 4.340 0.000 0.000 0.210 419 L C 2.409 178.981 176.870 -0.496 0.000 1.073 419 L CA 1.713 56.049 54.840 -0.840 0.000 0.748 419 L CB -1.119 40.431 42.059 -0.847 0.000 0.891 419 L HN 0.926 nan 8.230 nan 0.000 0.431 420 W N -0.771 120.326 121.300 -0.337 0.000 2.409 420 W HA 0.079 4.739 4.660 0.000 0.000 0.299 420 W C 2.093 178.475 176.519 -0.229 0.000 1.203 420 W CA 0.827 58.009 57.345 -0.272 0.000 1.298 420 W CB -1.569 27.764 29.460 -0.210 0.000 1.127 420 W HN 0.293 nan 8.180 nan 0.000 0.528 421 A N 2.035 124.410 122.820 -0.741 0.000 1.883 421 A HA -0.215 4.106 4.320 0.000 0.000 0.217 421 A C 2.259 179.680 177.584 -0.271 0.000 1.186 421 A CA 2.421 54.168 52.037 -0.484 0.000 0.624 421 A CB -0.958 17.632 19.000 -0.683 0.000 0.822 421 A HN 0.324 nan 8.150 nan 0.000 0.444 422 R N -1.246 119.012 120.500 -0.403 0.000 2.061 422 R HA -0.010 4.330 4.340 0.000 0.000 0.230 422 R C 2.375 178.469 176.300 -0.344 0.000 1.140 422 R CA 1.799 57.663 56.100 -0.394 0.000 0.940 422 R CB -0.356 29.575 30.300 -0.615 0.000 0.839 422 R HN 0.525 nan 8.270 nan 0.000 0.429 423 M N -0.376 118.912 119.600 -0.521 0.000 2.254 423 M HA -0.048 4.433 4.480 0.000 0.000 0.265 423 M C 1.844 178.048 176.300 -0.160 0.000 1.066 423 M CA 1.518 56.569 55.300 -0.415 0.000 1.123 423 M CB 0.122 32.455 32.600 -0.447 0.000 1.388 423 M HN 0.153 nan 8.290 nan 0.000 0.425 424 I N -1.115 119.230 120.570 -0.376 0.000 3.132 424 I HA -0.081 4.089 4.170 0.000 0.000 0.255 424 I C 2.004 177.937 176.117 -0.306 0.000 1.118 424 I CA 0.221 61.032 61.300 -0.814 0.000 1.463 424 I CB -0.153 37.290 38.000 -0.929 0.000 1.356 424 I HN 0.090 nan 8.210 nan 0.000 0.463 425 L N 0.347 121.570 121.223 0.000 0.000 2.017 425 L HA -0.179 4.161 4.340 0.000 0.000 0.208 425 L C 2.659 179.807 176.870 0.463 0.000 1.073 425 L CA 1.621 56.650 54.840 0.316 0.000 0.745 425 L CB -0.419 41.851 42.059 0.352 0.000 0.894 425 L HN 0.278 nan 8.230 nan 0.000 0.432 426 M N -0.987 118.843 119.600 0.382 0.000 2.086 426 M HA -0.175 4.305 4.480 0.000 0.000 0.261 426 M C 2.322 179.106 176.300 0.807 0.000 1.067 426 M CA 1.942 57.575 55.300 0.554 0.000 1.116 426 M CB -0.705 32.007 32.600 0.188 0.000 1.348 426 M HN 0.233 nan 8.290 nan 0.000 0.407 427 T N -1.221 113.771 114.554 0.730 0.000 2.708 427 T HA -0.210 4.140 4.350 0.000 0.000 0.266 427 T C 1.689 176.682 174.700 0.489 0.000 1.037 427 T CA 1.797 64.325 62.100 0.713 0.000 1.146 427 T CB -0.460 68.843 68.868 0.725 0.000 0.865 427 T HN 0.414 nan 8.240 nan 0.000 0.435 428 H N 0.271 119.484 119.070 0.238 0.000 2.299 428 H HA 0.055 4.611 4.556 0.000 0.000 0.302 428 H C 1.710 176.894 175.328 -0.240 0.000 1.078 428 H CA 1.443 57.495 56.048 0.007 0.000 1.323 428 H CB -0.496 29.130 29.762 -0.227 0.000 1.381 428 H HN 0.379 nan 8.280 nan 0.000 0.498 429 F N -1.401 118.457 119.950 -0.153 0.000 2.367 429 F HA 0.026 4.553 4.527 0.000 0.000 0.298 429 F C 1.889 177.455 175.800 -0.391 0.000 1.094 429 F CA 0.280 57.925 58.000 -0.593 0.000 1.409 429 F CB -0.363 37.774 39.000 -1.439 0.000 1.064 429 F HN 0.113 nan 8.300 nan 0.000 0.528 430 F N -0.381 119.627 119.950 0.097 0.000 2.293 430 F HA -0.176 4.351 4.527 0.000 0.000 0.300 430 F C 2.684 178.502 175.800 0.031 0.000 1.086 430 F CA 1.359 59.447 58.000 0.145 0.000 1.375 430 F CB -0.647 38.554 39.000 0.336 0.000 1.045 430 F HN -0.050 nan 8.300 nan 0.000 0.516 431 S N 0.291 116.063 115.700 0.119 0.000 2.371 431 S HA -0.141 4.329 4.470 0.000 0.000 0.224 431 S C 2.155 176.707 174.600 -0.080 0.000 1.029 431 S CA 1.113 59.314 58.200 0.002 0.000 0.978 431 S CB -0.443 62.743 63.200 -0.022 0.000 0.833 431 S HN 0.335 nan 8.310 nan 0.000 0.466 432 I N 1.393 121.842 120.570 -0.202 0.000 2.163 432 I HA -0.190 3.980 4.170 0.000 0.000 0.243 432 I C 2.295 178.352 176.117 -0.099 0.000 1.085 432 I CA 1.282 62.452 61.300 -0.218 0.000 1.347 432 I CB -0.302 37.474 38.000 -0.374 0.000 1.044 432 I HN 0.344 nan 8.210 nan 0.000 0.408 433 L N -0.127 121.047 121.223 -0.082 0.000 2.046 433 L HA -0.228 4.113 4.340 0.000 0.000 0.208 433 L C 2.549 179.431 176.870 0.020 0.000 1.077 433 L CA 1.259 56.084 54.840 -0.025 0.000 0.747 433 L CB -0.568 41.448 42.059 -0.072 0.000 0.896 433 L HN 0.273 nan 8.230 nan 0.000 0.432 434 L N -0.073 121.175 121.223 0.042 0.000 1.989 434 L HA -0.249 4.091 4.340 0.000 0.000 0.211 434 L C 2.880 179.761 176.870 0.019 0.000 1.071 434 L CA 1.488 56.358 54.840 0.050 0.000 0.749 434 L CB -0.675 41.416 42.059 0.053 0.000 0.890 434 L HN 0.256 nan 8.230 nan 0.000 0.431 435 A N -1.054 121.763 122.820 -0.004 0.000 1.972 435 A HA -0.194 4.126 4.320 0.000 0.000 0.219 435 A C 2.071 179.654 177.584 -0.002 0.000 1.169 435 A CA 1.328 53.358 52.037 -0.012 0.000 0.635 435 A CB -0.264 18.717 19.000 -0.032 0.000 0.810 435 A HN 0.476 nan 8.150 nan 0.000 0.446 436 Q N -0.409 119.395 119.800 0.006 0.000 2.360 436 Q HA 0.045 4.385 4.340 0.000 0.000 0.202 436 Q C -0.611 175.405 176.000 0.026 0.000 0.915 436 Q CA 0.411 56.226 55.803 0.020 0.000 0.943 436 Q CB -0.030 28.730 28.738 0.036 0.000 1.064 436 Q HN 0.783 nan 8.270 nan 0.000 0.511 437 E N 0.825 121.041 120.200 0.027 0.000 2.252 437 E HA -0.246 4.104 4.350 0.000 0.000 0.218 437 E C -0.381 176.244 176.600 0.042 0.000 1.253 437 E CA 0.322 56.743 56.400 0.035 0.000 0.705 437 E CB -1.460 28.257 29.700 0.028 0.000 1.172 437 E HN 0.477 nan 8.360 nan 0.000 0.369 438 Q N -0.275 119.554 119.800 0.048 0.000 2.129 438 Q HA 0.225 4.565 4.340 0.000 0.000 0.274 438 Q C 1.470 177.508 176.000 0.063 0.000 0.854 438 Q CA -0.224 55.611 55.803 0.053 0.000 1.123 438 Q CB 0.484 29.256 28.738 0.057 0.000 1.226 438 Q HN 0.352 nan 8.270 nan 0.000 0.454 439 L N -0.136 121.131 121.223 0.074 0.000 2.141 439 L HA -0.132 4.208 4.340 0.000 0.000 0.209 439 L C 2.083 179.011 176.870 0.096 0.000 1.094 439 L CA 1.367 56.265 54.840 0.096 0.000 0.763 439 L CB -0.015 42.137 42.059 0.154 0.000 0.908 439 L HN 0.326 nan 8.230 nan 0.000 0.437 440 E N 0.259 120.507 120.200 0.080 0.000 2.442 440 E HA -0.063 4.287 4.350 0.000 0.000 0.195 440 E C 0.778 177.413 176.600 0.059 0.000 1.030 440 E CA -0.148 56.294 56.400 0.070 0.000 0.869 440 E CB 0.429 30.164 29.700 0.059 0.000 0.857 440 E HN 0.150 nan 8.360 nan 0.000 0.505 441 K N 1.368 121.801 120.400 0.056 0.000 2.412 441 K HA 0.119 4.439 4.320 0.000 0.000 0.284 441 K C -0.677 175.955 176.600 0.053 0.000 1.046 441 K CA -0.224 56.092 56.287 0.047 0.000 0.999 441 K CB 0.638 33.163 32.500 0.042 0.000 0.941 441 K HN -0.016 nan 8.250 nan 0.000 0.474 442 A N 5.164 128.010 122.820 0.044 0.000 2.425 442 A HA 0.394 4.714 4.320 0.000 0.000 0.249 442 A C -0.513 177.087 177.584 0.027 0.000 1.084 442 A CA -0.322 51.741 52.037 0.043 0.000 0.781 442 A CB 0.266 19.296 19.000 0.050 0.000 1.019 442 A HN 0.758 nan 8.150 nan 0.000 0.490 443 L N 1.623 122.852 121.223 0.010 0.000 2.401 443 L HA 0.367 4.707 4.340 0.000 0.000 0.266 443 L C -1.055 175.782 176.870 -0.055 0.000 0.991 443 L CA -1.020 53.807 54.840 -0.023 0.000 0.818 443 L CB 2.217 44.257 42.059 -0.031 0.000 1.321 443 L HN 0.569 nan 8.230 nan 0.000 0.413 444 D N 1.641 122.002 120.400 -0.065 0.000 2.308 444 D HA 0.413 5.053 4.640 0.000 0.000 0.251 444 D C -0.337 175.903 176.300 -0.101 0.000 1.127 444 D CA -0.005 53.960 54.000 -0.058 0.000 0.876 444 D CB 1.317 42.060 40.800 -0.095 0.000 1.176 444 D HN 0.583 nan 8.370 nan 0.000 0.446 445 C N 0.751 120.003 119.300 -0.081 0.000 3.213 445 C HA 0.693 5.154 4.460 0.000 0.000 0.319 445 C C -0.799 174.172 174.990 -0.032 0.000 1.386 445 C CA -0.880 58.072 59.018 -0.110 0.000 1.494 445 C CB 1.488 29.109 27.740 -0.199 0.000 1.905 445 C HN 0.489 nan 8.230 nan 0.000 0.456 446 Q N 0.359 120.137 119.800 -0.036 0.000 2.342 446 Q HA 0.756 5.096 4.340 0.000 0.000 0.267 446 Q C -1.437 174.547 176.000 -0.027 0.000 1.038 446 Q CA -0.400 55.411 55.803 0.013 0.000 0.832 446 Q CB 2.472 31.222 28.738 0.019 0.000 1.323 446 Q HN 0.728 nan 8.270 nan 0.000 0.448 447 I N 2.553 123.116 120.570 -0.011 0.000 2.497 447 I HA 0.165 4.335 4.170 0.000 0.000 0.284 447 I C -1.175 174.959 176.117 0.027 0.000 1.060 447 I CA -0.594 60.614 61.300 -0.153 0.000 1.071 447 I CB 1.164 38.826 38.000 -0.564 0.000 1.216 447 I HN 0.631 nan 8.210 nan 0.000 0.442 448 Y N 4.861 125.184 120.300 0.037 0.000 3.929 448 Y HA -0.242 4.308 4.550 0.000 0.000 0.225 448 Y C 1.449 177.275 175.900 -0.123 0.000 1.200 448 Y CA 1.124 59.198 58.100 -0.044 0.000 1.791 448 Y CB -1.934 36.496 38.460 -0.050 0.000 1.561 448 Y HN 0.967 nan 8.280 nan 0.000 0.657 449 G N -2.036 106.831 108.800 0.111 0.000 2.199 449 G HA2 0.016 3.977 3.960 0.000 0.000 0.254 449 G HA3 0.016 3.977 3.960 0.000 0.000 0.254 449 G C 0.389 175.329 174.900 0.067 0.000 0.982 449 G CA 0.241 45.376 45.100 0.058 0.000 0.632 449 G HN 1.579 nan 8.290 nan 0.000 0.529 450 A N -0.665 122.218 122.820 0.105 0.000 2.303 450 A HA 0.680 5.000 4.320 0.000 0.000 0.317 450 A C 0.618 178.122 177.584 -0.132 0.000 1.149 450 A CA 0.328 52.334 52.037 -0.051 0.000 0.822 450 A CB 1.128 20.087 19.000 -0.069 0.000 1.131 450 A HN 1.502 nan 8.150 nan 0.000 0.493 451 C N 2.166 121.301 119.300 -0.275 0.000 2.452 451 C HA 0.730 5.190 4.460 0.000 0.000 0.379 451 C C -0.966 173.707 174.990 -0.529 0.000 1.275 451 C CA -0.283 58.636 59.018 -0.165 0.000 2.056 451 C CB -1.269 26.528 27.740 0.095 0.000 2.506 451 C HN 0.646 nan 8.230 nan 0.000 0.560 452 Y N 2.839 122.989 120.300 -0.251 0.000 2.442 452 Y HA 0.404 4.954 4.550 0.000 0.000 0.344 452 Y C 0.358 176.150 175.900 -0.180 0.000 0.976 452 Y CA -0.334 57.558 58.100 -0.348 0.000 1.040 452 Y CB 1.888 40.088 38.460 -0.433 0.000 1.228 452 Y HN 0.588 nan 8.280 nan 0.000 0.451 453 S N 4.594 120.283 115.700 -0.019 0.000 2.422 453 S HA 0.648 5.118 4.470 0.000 0.000 0.298 453 S C -0.894 173.755 174.600 0.082 0.000 1.118 453 S CA -0.465 57.779 58.200 0.074 0.000 1.083 453 S CB -0.282 63.010 63.200 0.153 0.000 0.971 453 S HN 0.425 nan 8.310 nan 0.000 0.478 454 I N 3.864 124.469 120.570 0.058 0.000 2.545 454 I HA 0.382 4.553 4.170 0.000 0.000 0.292 454 I C -0.073 176.075 176.117 0.051 0.000 1.040 454 I CA -0.647 60.695 61.300 0.071 0.000 1.068 454 I CB 2.072 40.100 38.000 0.047 0.000 1.251 454 I HN 0.575 nan 8.210 nan 0.000 0.424 455 E N 6.777 127.021 120.200 0.074 0.000 2.130 455 E HA 0.217 4.568 4.350 0.000 0.000 0.284 455 E C -1.667 174.993 176.600 0.102 0.000 1.018 455 E CA -1.555 54.892 56.400 0.078 0.000 0.817 455 E CB 1.432 31.180 29.700 0.080 0.000 1.078 455 E HN 0.288 nan 8.360 nan 0.000 0.396 456 P HA -0.228 nan 4.420 nan 0.000 0.218 456 P C 1.089 178.564 177.300 0.291 0.000 1.150 456 P CA 1.243 64.433 63.100 0.150 0.000 0.841 456 P CB 0.219 31.939 31.700 0.032 0.000 0.784 457 L N -0.972 120.385 121.223 0.224 0.000 2.217 457 L HA -0.101 4.239 4.340 0.000 0.000 0.211 457 L C 1.559 178.527 176.870 0.164 0.000 1.107 457 L CA 1.232 56.208 54.840 0.226 0.000 0.783 457 L CB -0.625 41.527 42.059 0.156 0.000 0.919 457 L HN -0.053 nan 8.230 nan 0.000 0.442 458 D N -0.224 120.254 120.400 0.130 0.000 2.349 458 D HA -0.011 4.630 4.640 0.000 0.000 0.224 458 D C 2.223 178.577 176.300 0.091 0.000 1.029 458 D CA 0.274 54.321 54.000 0.079 0.000 0.879 458 D CB 0.339 41.171 40.800 0.054 0.000 0.906 458 D HN 0.285 nan 8.370 nan 0.000 0.528 459 L N 1.031 122.356 121.223 0.171 0.000 1.990 459 L HA -0.176 4.164 4.340 0.000 0.000 0.213 459 L C -0.470 176.504 176.870 0.173 0.000 1.072 459 L CA 1.685 56.645 54.840 0.200 0.000 0.755 459 L CB -1.434 40.828 42.059 0.338 0.000 0.889 459 L HN 0.064 nan 8.230 nan 0.000 0.432 460 P HA -0.153 nan 4.420 nan 0.000 0.218 460 P C 1.308 178.664 177.300 0.094 0.000 1.149 460 P CA 1.113 64.291 63.100 0.130 0.000 0.817 460 P CB 0.064 31.654 31.700 -0.183 0.000 0.785 461 Q N -0.653 119.134 119.800 -0.021 0.000 2.079 461 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 461 Q C 2.146 178.119 176.000 -0.045 0.000 0.974 461 Q CA 1.261 57.031 55.803 -0.055 0.000 0.840 461 Q CB -0.825 27.866 28.738 -0.078 0.000 0.898 461 Q HN 0.255 nan 8.270 nan 0.000 0.430 462 I N -0.029 120.514 120.570 -0.045 0.000 2.252 462 I HA -0.245 3.925 4.170 0.000 0.000 0.245 462 I C 1.967 178.066 176.117 -0.031 0.000 1.102 462 I CA 1.054 62.282 61.300 -0.119 0.000 1.385 462 I CB -0.229 37.704 38.000 -0.112 0.000 1.064 462 I HN 0.185 nan 8.210 nan 0.000 0.414 463 I N 0.693 121.317 120.570 0.090 0.000 2.252 463 I HA -0.282 3.888 4.170 0.000 0.000 0.245 463 I C 2.656 178.805 176.117 0.055 0.000 1.102 463 I CA 1.486 62.862 61.300 0.127 0.000 1.385 463 I CB -0.404 37.657 38.000 0.102 0.000 1.064 463 I HN 0.307 nan 8.210 nan 0.000 0.414 464 E N 1.309 121.582 120.200 0.122 0.000 2.058 464 E HA -0.263 4.088 4.350 0.000 0.000 0.194 464 E C 2.390 178.992 176.600 0.004 0.000 0.997 464 E CA 1.302 57.764 56.400 0.103 0.000 0.801 464 E CB 0.026 29.824 29.700 0.164 0.000 0.746 464 E HN 0.253 nan 8.360 nan 0.000 0.450 465 R N 0.215 120.690 120.500 -0.042 0.000 2.092 465 R HA -0.044 4.297 4.340 0.000 0.000 0.231 465 R C 2.518 178.747 176.300 -0.117 0.000 1.119 465 R CA 0.918 56.963 56.100 -0.091 0.000 0.970 465 R CB -0.527 29.681 30.300 -0.153 0.000 0.864 465 R HN 0.380 nan 8.270 nan 0.000 0.440 466 L N -0.506 120.628 121.223 -0.149 0.000 2.049 466 L HA -0.109 4.231 4.340 0.000 0.000 0.203 466 L C 1.970 178.584 176.870 -0.428 0.000 1.074 466 L CA 1.280 55.939 54.840 -0.301 0.000 0.749 466 L CB -0.358 41.471 42.059 -0.382 0.000 0.907 466 L HN 0.312 nan 8.230 nan 0.000 0.439 467 H N -1.158 117.835 119.070 -0.128 0.000 2.874 467 H HA 0.268 4.825 4.556 0.000 0.000 0.264 467 H C 0.889 176.135 175.328 -0.136 0.000 1.007 467 H CA 0.693 56.654 56.048 -0.145 0.000 1.207 467 H CB 0.999 30.645 29.762 -0.194 0.000 1.487 467 H HN 0.340 nan 8.280 nan 0.000 0.505 468 G N 1.184 109.972 108.800 -0.020 0.000 2.758 468 G HA2 -0.235 3.725 3.960 0.000 0.000 0.686 468 G HA3 -0.235 3.725 3.960 0.000 0.000 0.686 468 G C 0.651 175.527 174.900 -0.041 0.000 1.389 468 G CA -0.206 44.886 45.100 -0.014 0.000 0.845 468 G HN 0.222 nan 8.290 nan 0.000 0.572 469 L N 1.014 122.281 121.223 0.074 0.000 2.349 469 L HA -0.131 4.209 4.340 0.000 0.000 0.220 469 L C 3.153 180.090 176.870 0.110 0.000 1.130 469 L CA 2.155 57.129 54.840 0.223 0.000 0.791 469 L CB -0.541 41.685 42.059 0.279 0.000 0.918 469 L HN 0.900 nan 8.230 nan 0.000 0.444 470 S N 0.016 115.714 115.700 -0.003 0.000 2.423 470 S HA -0.145 4.325 4.470 0.000 0.000 0.231 470 S C 2.208 176.732 174.600 -0.125 0.000 1.014 470 S CA 0.705 58.885 58.200 -0.032 0.000 0.965 470 S CB -0.336 62.839 63.200 -0.043 0.000 0.785 470 S HN 0.363 nan 8.310 nan 0.000 0.495 471 A N 1.117 123.771 122.820 -0.275 0.000 1.986 471 A HA 0.032 4.352 4.320 0.000 0.000 0.220 471 A C 1.650 179.014 177.584 -0.367 0.000 1.171 471 A CA 1.416 53.199 52.037 -0.423 0.000 0.640 471 A CB -1.026 17.599 19.000 -0.624 0.000 0.811 471 A HN 0.615 nan 8.150 nan 0.000 0.451 472 F N -0.292 119.667 119.950 0.016 0.000 2.811 472 F HA 0.126 4.653 4.527 0.000 0.000 0.301 472 F C 1.816 177.660 175.800 0.073 0.000 1.151 472 F CA 0.830 58.866 58.000 0.059 0.000 1.412 472 F CB 0.014 39.078 39.000 0.108 0.000 1.113 472 F HN 0.094 nan 8.300 nan 0.000 0.579 473 S N -0.770 115.026 115.700 0.160 0.000 2.666 473 S HA 0.285 4.755 4.470 0.000 0.000 0.239 473 S C 0.530 175.203 174.600 0.122 0.000 1.031 473 S CA -0.331 57.959 58.200 0.150 0.000 1.015 473 S CB 0.301 63.578 63.200 0.129 0.000 0.981 473 S HN 0.029 nan 8.310 nan 0.000 0.547 474 L N 3.415 124.628 121.223 -0.017 0.000 2.485 474 L HA 0.213 4.553 4.340 0.000 0.000 0.275 474 L C 0.548 177.339 176.870 -0.131 0.000 1.207 474 L CA 0.526 55.242 54.840 -0.207 0.000 0.855 474 L CB 0.163 41.972 42.059 -0.418 0.000 1.114 474 L HN 0.558 nan 8.230 nan 0.000 0.485 475 H N -1.529 117.331 119.070 -0.350 0.000 2.950 475 H HA 0.349 4.905 4.556 0.000 0.000 0.272 475 H C -0.248 174.913 175.328 -0.278 0.000 1.495 475 H CA -0.726 55.179 56.048 -0.239 0.000 1.183 475 H CB 0.793 30.535 29.762 -0.034 0.000 1.867 475 H HN 0.350 nan 8.280 nan 0.000 0.597 476 S N -0.476 115.235 115.700 0.017 0.000 3.484 476 S HA -0.240 4.230 4.470 0.000 0.000 0.384 476 S C -0.730 173.867 174.600 -0.006 0.000 0.932 476 S CA 0.547 58.738 58.200 -0.014 0.000 1.293 476 S CB -2.400 60.664 63.200 -0.227 0.000 0.919 476 S HN 0.486 nan 8.310 nan 0.000 0.540 477 Y N 1.666 122.003 120.300 0.062 0.000 2.357 477 Y HA 0.331 4.881 4.550 0.000 0.000 0.340 477 Y C 1.354 177.312 175.900 0.097 0.000 1.260 477 Y CA 0.301 58.451 58.100 0.082 0.000 1.425 477 Y CB 0.468 38.966 38.460 0.062 0.000 1.326 477 Y HN 0.529 nan 8.280 nan 0.000 0.580 478 S N 2.920 118.788 115.700 0.281 0.000 2.579 478 S HA 0.097 4.568 4.470 0.000 0.000 0.275 478 S C -1.735 172.952 174.600 0.146 0.000 1.345 478 S CA -1.102 57.203 58.200 0.174 0.000 1.031 478 S CB 1.089 64.373 63.200 0.141 0.000 0.892 478 S HN 0.517 nan 8.310 nan 0.000 0.529 479 P HA -0.013 nan 4.420 nan 0.000 0.216 479 P C 1.664 179.007 177.300 0.071 0.000 1.153 479 P CA 1.791 64.940 63.100 0.082 0.000 0.848 479 P CB -0.652 31.086 31.700 0.063 0.000 0.787 480 G N 0.225 109.063 108.800 0.064 0.000 2.422 480 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 480 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 480 G C 1.692 176.624 174.900 0.053 0.000 1.146 480 G CA 0.916 46.044 45.100 0.048 0.000 0.769 480 G HN 0.296 nan 8.290 nan 0.000 0.547 481 E N 0.698 120.948 120.200 0.085 0.000 2.046 481 E HA -0.021 4.329 4.350 0.000 0.000 0.190 481 E C 2.433 179.077 176.600 0.074 0.000 0.982 481 E CA 0.685 57.145 56.400 0.100 0.000 0.800 481 E CB -0.397 29.417 29.700 0.191 0.000 0.756 481 E HN 0.472 nan 8.360 nan 0.000 0.449 482 I N 0.976 121.596 120.570 0.084 0.000 2.286 482 I HA -0.268 3.902 4.170 0.000 0.000 0.248 482 I C 1.724 177.865 176.117 0.040 0.000 1.115 482 I CA 0.947 62.281 61.300 0.055 0.000 1.392 482 I CB -0.445 37.602 38.000 0.079 0.000 1.065 482 I HN 0.163 nan 8.210 nan 0.000 0.418 483 N N 0.878 119.603 118.700 0.041 0.000 2.135 483 N HA -0.166 4.574 4.740 0.000 0.000 0.186 483 N C 1.892 177.410 175.510 0.014 0.000 1.027 483 N CA 1.029 54.096 53.050 0.029 0.000 0.849 483 N CB -0.464 38.040 38.487 0.029 0.000 1.002 483 N HN 0.329 nan 8.380 nan 0.000 0.425 484 R N 1.087 121.591 120.500 0.007 0.000 2.105 484 R HA -0.059 4.281 4.340 0.000 0.000 0.239 484 R C 1.732 178.007 176.300 -0.041 0.000 1.135 484 R CA 0.991 57.079 56.100 -0.020 0.000 0.967 484 R CB -0.060 30.222 30.300 -0.029 0.000 0.861 484 R HN -0.013 nan 8.270 nan 0.000 0.442 485 V N 0.873 120.771 119.914 -0.027 0.000 2.255 485 V HA -0.177 3.944 4.120 0.000 0.000 0.243 485 V C 2.511 178.597 176.094 -0.013 0.000 1.038 485 V CA 1.853 64.130 62.300 -0.039 0.000 1.008 485 V CB -0.960 30.862 31.823 -0.001 0.000 0.645 485 V HN 0.543 nan 8.190 nan 0.000 0.449 486 A N -0.260 122.567 122.820 0.013 0.000 1.927 486 A HA -0.317 4.004 4.320 0.000 0.000 0.220 486 A C 2.569 180.167 177.584 0.023 0.000 1.185 486 A CA 2.707 54.761 52.037 0.030 0.000 0.639 486 A CB -0.909 18.113 19.000 0.037 0.000 0.820 486 A HN 0.522 nan 8.150 nan 0.000 0.451 487 S N -1.528 114.179 115.700 0.012 0.000 2.387 487 S HA -0.172 4.298 4.470 0.000 0.000 0.226 487 S C 2.071 176.675 174.600 0.006 0.000 1.026 487 S CA 1.420 59.627 58.200 0.012 0.000 0.972 487 S CB -0.953 62.252 63.200 0.007 0.000 0.814 487 S HN 0.842 nan 8.310 nan 0.000 0.477 488 C N 1.539 120.829 119.300 -0.017 0.000 2.425 488 C HA 0.076 4.537 4.460 0.000 0.000 0.277 488 C C 2.467 177.453 174.990 -0.007 0.000 1.280 488 C CA 0.752 59.753 59.018 -0.029 0.000 1.744 488 C CB -1.727 25.960 27.740 -0.089 0.000 1.989 488 C HN 0.674 nan 8.230 nan 0.000 0.491 489 L N 0.390 121.616 121.223 0.005 0.000 2.046 489 L HA -0.098 4.242 4.340 0.000 0.000 0.208 489 L C 3.102 179.983 176.870 0.019 0.000 1.077 489 L CA 1.618 56.474 54.840 0.026 0.000 0.747 489 L CB -0.915 41.183 42.059 0.065 0.000 0.896 489 L HN 0.365 nan 8.230 nan 0.000 0.432 490 R N 0.379 120.900 120.500 0.034 0.000 2.080 490 R HA -0.198 4.143 4.340 0.000 0.000 0.236 490 R C 2.395 178.754 176.300 0.098 0.000 1.137 490 R CA 1.419 57.552 56.100 0.054 0.000 0.943 490 R CB -0.355 29.977 30.300 0.054 0.000 0.846 490 R HN 0.278 nan 8.270 nan 0.000 0.431 491 K N 0.534 120.988 120.400 0.089 0.000 2.063 491 K HA -0.169 4.151 4.320 0.000 0.000 0.208 491 K C 1.697 178.426 176.600 0.214 0.000 1.048 491 K CA 1.305 57.672 56.287 0.134 0.000 0.928 491 K CB 0.070 32.615 32.500 0.075 0.000 0.713 491 K HN 0.031 nan 8.250 nan 0.000 0.442 492 L N -0.591 120.675 121.223 0.073 0.000 2.513 492 L HA 0.184 4.525 4.340 0.000 0.000 0.222 492 L C 1.025 177.722 176.870 -0.288 0.000 1.096 492 L CA 1.298 56.145 54.840 0.012 0.000 0.857 492 L CB 0.215 42.282 42.059 0.013 0.000 1.026 492 L HN 0.482 nan 8.230 nan 0.000 0.469 493 G N 0.000 108.537 108.800 -0.440 0.000 2.171 493 G HA2 -0.204 3.757 3.960 0.000 0.000 0.238 493 G HA3 -0.204 3.757 3.960 0.000 0.000 0.238 493 G C 0.050 174.812 174.900 -0.231 0.000 1.039 493 G CA 0.172 44.898 45.100 -0.624 0.000 0.759 493 G HN 0.092 nan 8.290 nan 0.000 0.501 494 V N 0.950 120.821 119.914 -0.073 0.000 2.498 494 V HA 0.403 4.523 4.120 0.000 0.000 0.279 494 V C -1.141 175.016 176.094 0.105 0.000 1.048 494 V CA -1.552 60.795 62.300 0.079 0.000 0.967 494 V CB 1.374 33.291 31.823 0.156 0.000 0.988 494 V HN 0.177 nan 8.190 nan 0.000 0.473 495 P HA 0.037 nan 4.420 nan 0.000 0.266 495 P C -2.459 174.900 177.300 0.100 0.000 1.180 495 P CA -0.462 62.606 63.100 -0.053 0.000 0.765 495 P CB -0.240 31.219 31.700 -0.401 0.000 0.806 496 P HA 0.070 nan 4.420 nan 0.000 0.272 496 P C 0.930 178.360 177.300 0.217 0.000 1.223 496 P CA -0.041 63.135 63.100 0.127 0.000 0.784 496 P CB 0.692 32.430 31.700 0.064 0.000 0.923 497 L N 1.380 122.772 121.223 0.282 0.000 2.270 497 L HA -0.255 4.085 4.340 0.000 0.000 0.217 497 L C 2.775 179.824 176.870 0.298 0.000 1.107 497 L CA 1.677 56.729 54.840 0.353 0.000 0.772 497 L CB -0.826 41.351 42.059 0.198 0.000 0.902 497 L HN 0.473 nan 8.230 nan 0.000 0.439 498 R N -0.519 120.091 120.500 0.183 0.000 2.091 498 R HA -0.122 4.218 4.340 0.000 0.000 0.238 498 R C 2.040 178.418 176.300 0.130 0.000 1.136 498 R CA 1.519 57.705 56.100 0.143 0.000 0.959 498 R CB -1.116 29.230 30.300 0.077 0.000 0.856 498 R HN 0.173 nan 8.270 nan 0.000 0.437 499 V N 0.616 120.551 119.914 0.035 0.000 2.358 499 V HA -0.185 3.936 4.120 0.000 0.000 0.246 499 V C 2.073 178.136 176.094 -0.052 0.000 1.047 499 V CA 1.757 64.006 62.300 -0.085 0.000 1.035 499 V CB -0.727 30.913 31.823 -0.306 0.000 0.658 499 V HN 0.368 nan 8.190 nan 0.000 0.452 500 W N 0.286 121.686 121.300 0.168 0.000 2.338 500 W HA -0.202 4.459 4.660 0.000 0.000 0.304 500 W C 2.760 179.477 176.519 0.329 0.000 1.212 500 W CA 1.719 59.201 57.345 0.228 0.000 1.264 500 W CB -0.344 29.246 29.460 0.216 0.000 1.142 500 W HN 0.074 nan 8.180 nan 0.000 0.512 501 R N -0.267 120.565 120.500 0.554 0.000 2.083 501 R HA -0.258 4.082 4.340 0.000 0.000 0.237 501 R C 2.176 178.623 176.300 0.246 0.000 1.137 501 R CA 2.215 58.602 56.100 0.478 0.000 0.951 501 R CB -0.758 29.792 30.300 0.416 0.000 0.851 501 R HN 0.236 nan 8.270 nan 0.000 0.434 502 H N 0.325 119.456 119.070 0.103 0.000 2.321 502 H HA -0.012 4.545 4.556 0.000 0.000 0.300 502 H C 1.957 177.282 175.328 -0.005 0.000 1.087 502 H CA 2.063 58.121 56.048 0.017 0.000 1.319 502 H CB 0.042 29.798 29.762 -0.011 0.000 1.379 502 H HN 0.154 nan 8.280 nan 0.000 0.501 503 R N -0.270 120.191 120.500 -0.065 0.000 2.105 503 R HA -0.079 4.261 4.340 0.000 0.000 0.239 503 R C 2.462 178.706 176.300 -0.093 0.000 1.135 503 R CA 1.079 57.110 56.100 -0.114 0.000 0.967 503 R CB -0.282 30.024 30.300 0.010 0.000 0.861 503 R HN 0.406 nan 8.270 nan 0.000 0.442 504 A N 1.119 123.943 122.820 0.007 0.000 1.968 504 A HA -0.105 4.216 4.320 0.000 0.000 0.217 504 A C 1.984 179.353 177.584 -0.358 0.000 1.169 504 A CA 0.797 52.740 52.037 -0.157 0.000 0.638 504 A CB -0.229 18.795 19.000 0.041 0.000 0.812 504 A HN 0.201 nan 8.150 nan 0.000 0.446 505 R N -0.389 119.954 120.500 -0.262 0.000 2.096 505 R HA -0.116 4.224 4.340 0.000 0.000 0.235 505 R C 2.565 178.711 176.300 -0.257 0.000 1.127 505 R CA 1.526 57.478 56.100 -0.246 0.000 0.968 505 R CB -0.476 29.734 30.300 -0.150 0.000 0.861 505 R HN 0.573 nan 8.270 nan 0.000 0.440 506 S N 0.490 116.025 115.700 -0.276 0.000 2.345 506 S HA -0.086 4.384 4.470 0.000 0.000 0.220 506 S C 2.123 176.573 174.600 -0.250 0.000 1.031 506 S CA 1.155 59.208 58.200 -0.245 0.000 0.996 506 S CB -0.140 62.907 63.200 -0.254 0.000 0.882 506 S HN 0.100 nan 8.310 nan 0.000 0.445 507 V N 2.682 122.406 119.914 -0.318 0.000 2.287 507 V HA -0.169 3.951 4.120 0.000 0.000 0.248 507 V C 2.774 178.577 176.094 -0.484 0.000 1.053 507 V CA 2.315 64.379 62.300 -0.394 0.000 1.027 507 V CB -0.901 30.607 31.823 -0.524 0.000 0.646 507 V HN 0.510 nan 8.190 nan 0.000 0.447 508 R N 0.180 120.318 120.500 -0.604 0.000 2.083 508 R HA -0.218 4.122 4.340 0.000 0.000 0.237 508 R C 2.317 178.485 176.300 -0.220 0.000 1.137 508 R CA 1.934 57.787 56.100 -0.411 0.000 0.951 508 R CB -0.506 29.598 30.300 -0.326 0.000 0.851 508 R HN 0.492 nan 8.270 nan 0.000 0.434 509 A N 0.961 123.664 122.820 -0.196 0.000 1.902 509 A HA -0.167 4.153 4.320 0.000 0.000 0.217 509 A C 2.191 179.715 177.584 -0.101 0.000 1.181 509 A CA 1.561 53.521 52.037 -0.129 0.000 0.623 509 A CB -0.440 18.488 19.000 -0.120 0.000 0.818 509 A HN 0.382 nan 8.150 nan 0.000 0.443 510 R N -0.682 119.750 120.500 -0.113 0.000 2.120 510 R HA 0.014 4.355 4.340 0.000 0.000 0.234 510 R C 1.968 178.242 176.300 -0.043 0.000 1.123 510 R CA 1.217 57.274 56.100 -0.072 0.000 0.975 510 R CB -0.397 29.860 30.300 -0.073 0.000 0.866 510 R HN 0.510 nan 8.270 nan 0.000 0.446 511 L N 0.058 121.247 121.223 -0.057 0.000 2.044 511 L HA -0.122 4.218 4.340 0.000 0.000 0.205 511 L C 2.109 178.978 176.870 -0.002 0.000 1.075 511 L CA 1.023 55.859 54.840 -0.007 0.000 0.747 511 L CB -0.247 41.805 42.059 -0.013 0.000 0.903 511 L HN 0.170 nan 8.230 nan 0.000 0.435 512 L N -1.216 119.990 121.223 -0.028 0.000 2.131 512 L HA -0.177 4.163 4.340 0.000 0.000 0.210 512 L C 2.628 179.489 176.870 -0.015 0.000 1.092 512 L CA 0.774 55.602 54.840 -0.021 0.000 0.759 512 L CB -0.499 41.536 42.059 -0.040 0.000 0.903 512 L HN 0.131 nan 8.230 nan 0.000 0.435 513 S N -0.633 115.055 115.700 -0.021 0.000 2.440 513 S HA -0.162 4.309 4.470 0.000 0.000 0.238 513 S C 1.837 176.436 174.600 -0.002 0.000 1.010 513 S CA 1.026 59.217 58.200 -0.015 0.000 0.972 513 S CB -0.093 63.094 63.200 -0.022 0.000 0.774 513 S HN 0.471 nan 8.310 nan 0.000 0.501 514 Q N 0.141 119.947 119.800 0.009 0.000 2.408 514 Q HA 0.264 4.604 4.340 0.000 0.000 0.205 514 Q C 1.370 177.384 176.000 0.023 0.000 0.919 514 Q CA 0.500 56.315 55.803 0.021 0.000 0.932 514 Q CB -0.247 28.513 28.738 0.037 0.000 1.058 514 Q HN 0.480 nan 8.270 nan 0.000 0.517 515 G N 0.764 109.575 108.800 0.019 0.000 2.749 515 G HA2 -0.132 3.828 3.960 0.000 0.000 0.242 515 G HA3 -0.132 3.828 3.960 0.000 0.000 0.242 515 G C 0.505 175.423 174.900 0.030 0.000 1.364 515 G CA 0.226 45.337 45.100 0.020 0.000 0.888 515 G HN 0.747 nan 8.290 nan 0.000 0.566 516 G N -1.006 107.811 108.800 0.028 0.000 2.581 516 G HA2 -0.231 3.729 3.960 0.000 0.000 0.291 516 G HA3 -0.231 3.729 3.960 0.000 0.000 0.291 516 G C 1.196 176.120 174.900 0.041 0.000 1.277 516 G CA 1.425 46.544 45.100 0.032 0.000 0.959 516 G HN 1.510 nan 8.290 nan 0.000 0.554 517 R N 0.225 120.752 120.500 0.046 0.000 2.120 517 R HA 0.039 4.379 4.340 0.000 0.000 0.234 517 R C 3.154 179.503 176.300 0.081 0.000 1.123 517 R CA 1.824 57.957 56.100 0.054 0.000 0.975 517 R CB -0.620 29.715 30.300 0.058 0.000 0.866 517 R HN 0.720 nan 8.270 nan 0.000 0.446 518 A N 1.533 124.409 122.820 0.094 0.000 1.978 518 A HA -0.117 4.203 4.320 0.000 0.000 0.220 518 A C 2.379 180.014 177.584 0.085 0.000 1.170 518 A CA 1.719 53.829 52.037 0.121 0.000 0.636 518 A CB -0.440 18.628 19.000 0.114 0.000 0.810 518 A HN 0.397 nan 8.150 nan 0.000 0.448 519 A N -1.180 121.675 122.820 0.059 0.000 1.897 519 A HA -0.009 4.311 4.320 0.000 0.000 0.215 519 A C 2.258 179.874 177.584 0.055 0.000 1.181 519 A CA 2.016 54.077 52.037 0.041 0.000 0.620 519 A CB -1.169 17.848 19.000 0.029 0.000 0.821 519 A HN 0.404 nan 8.150 nan 0.000 0.443 520 T N -0.601 113.997 114.554 0.073 0.000 2.759 520 T HA -0.209 4.141 4.350 0.000 0.000 0.269 520 T C 1.857 176.626 174.700 0.115 0.000 1.042 520 T CA 1.581 63.754 62.100 0.122 0.000 1.140 520 T CB -0.720 68.173 68.868 0.042 0.000 0.864 520 T HN 0.559 nan 8.240 nan 0.000 0.455 521 C N 1.247 120.580 119.300 0.055 0.000 2.429 521 C HA 0.041 4.502 4.460 0.000 0.000 0.277 521 C C 3.106 178.102 174.990 0.009 0.000 1.262 521 C CA 0.540 59.551 59.018 -0.012 0.000 1.733 521 C CB -1.490 26.240 27.740 -0.016 0.000 2.010 521 C HN 0.734 nan 8.230 nan 0.000 0.483 522 G N -0.159 108.675 108.800 0.056 0.000 2.404 522 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 522 G HA3 -0.225 3.735 3.960 0.000 0.000 0.215 522 G C 1.661 176.589 174.900 0.046 0.000 1.174 522 G CA 0.897 46.052 45.100 0.091 0.000 0.780 522 G HN 0.592 nan 8.290 nan 0.000 0.537 523 K N -0.691 119.701 120.400 -0.012 0.000 1.991 523 K HA -0.131 4.189 4.320 0.000 0.000 0.212 523 K C 2.268 178.696 176.600 -0.287 0.000 1.049 523 K CA 1.560 57.763 56.287 -0.139 0.000 0.932 523 K CB -0.301 32.121 32.500 -0.130 0.000 0.717 523 K HN 0.453 nan 8.250 nan 0.000 0.441 524 Y N 0.495 120.622 120.300 -0.288 0.000 2.206 524 Y HA -0.064 4.487 4.550 0.000 0.000 0.292 524 Y C 2.118 177.740 175.900 -0.462 0.000 1.123 524 Y CA 0.825 58.566 58.100 -0.597 0.000 1.142 524 Y CB -0.047 37.795 38.460 -1.031 0.000 1.006 524 Y HN -0.026 nan 8.280 nan 0.000 0.518 525 L N -1.842 119.276 121.223 -0.174 0.000 2.217 525 L HA -0.128 4.212 4.340 0.000 0.000 0.211 525 L C 0.645 177.343 176.870 -0.288 0.000 1.107 525 L CA 1.195 55.903 54.840 -0.220 0.000 0.783 525 L CB -0.235 41.481 42.059 -0.571 0.000 0.919 525 L HN 0.175 nan 8.230 nan 0.000 0.442 526 F N -1.713 118.220 119.950 -0.028 0.000 2.764 526 F HA 0.184 4.712 4.527 0.000 0.000 0.310 526 F C 1.516 177.013 175.800 -0.504 0.000 1.124 526 F CA -0.399 57.394 58.000 -0.345 0.000 1.252 526 F CB -0.378 38.423 39.000 -0.332 0.000 1.010 526 F HN -0.087 nan 8.300 nan 0.000 0.518 527 N N 0.840 119.475 118.700 -0.109 0.000 2.453 527 N HA -0.168 4.572 4.740 0.000 0.000 0.183 527 N C 1.934 177.417 175.510 -0.044 0.000 1.041 527 N CA 1.354 54.344 53.050 -0.098 0.000 0.900 527 N CB -0.135 38.308 38.487 -0.074 0.000 0.961 527 N HN 0.507 nan 8.380 nan 0.000 0.443 528 W N -0.820 120.522 121.300 0.070 0.000 2.519 528 W HA 0.208 4.869 4.660 0.000 0.000 0.266 528 W C 1.040 177.614 176.519 0.091 0.000 1.253 528 W CA 0.569 57.961 57.345 0.079 0.000 1.274 528 W CB -0.768 28.750 29.460 0.097 0.000 1.114 528 W HN 0.051 nan 8.180 nan 0.000 0.596 529 A N 1.419 123.845 122.820 -0.657 0.000 2.251 529 A HA 0.306 4.627 4.320 0.000 0.000 0.209 529 A C 0.700 178.139 177.584 -0.241 0.000 1.187 529 A CA 0.801 52.459 52.037 -0.632 0.000 0.823 529 A CB -0.775 17.568 19.000 -1.094 0.000 0.846 529 A HN 0.103 nan 8.150 nan 0.000 0.486 530 V N -3.960 115.861 119.914 -0.154 0.000 2.769 530 V HA 0.450 4.570 4.120 0.000 0.000 0.312 530 V C 0.586 176.655 176.094 -0.042 0.000 1.061 530 V CA -0.963 61.282 62.300 -0.092 0.000 0.931 530 V CB 1.650 33.409 31.823 -0.107 0.000 1.010 530 V HN 0.253 nan 8.190 nan 0.000 0.433 531 K N 0.669 121.050 120.400 -0.032 0.000 2.031 531 K HA -0.025 4.295 4.320 0.000 0.000 0.205 531 K C 1.480 178.060 176.600 -0.032 0.000 1.049 531 K CA 1.543 57.816 56.287 -0.023 0.000 0.939 531 K CB -0.151 32.339 32.500 -0.018 0.000 0.717 531 K HN 0.784 nan 8.250 nan 0.000 0.438 532 T N 3.215 117.745 114.554 -0.039 0.000 3.624 532 T HA 0.037 4.387 4.350 0.000 0.000 0.231 532 T C -0.284 174.385 174.700 -0.052 0.000 0.865 532 T CA -0.441 61.634 62.100 -0.042 0.000 0.926 532 T CB -0.683 68.160 68.868 -0.042 0.000 1.189 532 T HN 0.134 nan 8.240 nan 0.000 0.640 533 K N 0.989 121.360 120.400 -0.050 0.000 2.380 533 K HA 0.276 4.596 4.320 0.000 0.000 0.267 533 K C -0.329 176.235 176.600 -0.061 0.000 0.990 533 K CA -0.614 55.639 56.287 -0.056 0.000 0.946 533 K CB 0.524 33.002 32.500 -0.035 0.000 0.937 533 K HN 0.078 nan 8.250 nan 0.000 0.491 534 L N 1.018 122.191 121.223 -0.083 0.000 2.440 534 L HA 0.361 4.701 4.340 0.000 0.000 0.262 534 L C -0.104 176.719 176.870 -0.077 0.000 1.072 534 L CA -0.643 54.141 54.840 -0.092 0.000 0.798 534 L CB 0.391 42.365 42.059 -0.141 0.000 1.307 534 L HN 0.639 nan 8.230 nan 0.000 0.475 535 K N 0.612 120.969 120.400 -0.071 0.000 2.248 535 K HA 0.492 4.812 4.320 0.000 0.000 0.281 535 K C -1.317 175.234 176.600 -0.083 0.000 1.054 535 K CA 0.111 56.369 56.287 -0.049 0.000 0.903 535 K CB 0.200 32.686 32.500 -0.023 0.000 1.077 535 K HN 0.428 nan 8.250 nan 0.000 0.474 536 L N 5.264 126.447 121.223 -0.068 0.000 2.268 536 L HA 0.292 4.633 4.340 0.000 0.000 0.289 536 L C 0.302 177.220 176.870 0.081 0.000 1.064 536 L CA -0.634 54.148 54.840 -0.097 0.000 0.824 536 L CB 0.837 42.835 42.059 -0.101 0.000 1.202 536 L HN 0.792 nan 8.230 nan 0.000 0.433 537 T N 0.938 115.557 114.554 0.109 0.000 2.918 537 T HA 0.505 4.856 4.350 0.000 0.000 0.283 537 T C -2.444 172.383 174.700 0.212 0.000 1.001 537 T CA -2.145 60.036 62.100 0.135 0.000 1.041 537 T CB 1.185 70.105 68.868 0.087 0.000 1.028 537 T HN 0.164 nan 8.240 nan 0.000 0.511 538 P HA 0.179 nan 4.420 nan 0.000 0.265 538 P C -0.405 176.918 177.300 0.039 0.000 1.187 538 P CA -0.133 63.020 63.100 0.090 0.000 0.766 538 P CB 0.187 31.919 31.700 0.053 0.000 0.820 539 I N 5.465 125.999 120.570 -0.061 0.000 2.396 539 I HA 0.081 4.252 4.170 0.000 0.000 0.289 539 I C -1.128 174.950 176.117 -0.065 0.000 1.056 539 I CA -1.699 59.524 61.300 -0.128 0.000 1.365 539 I CB 1.005 38.832 38.000 -0.288 0.000 1.407 539 I HN 0.346 nan 8.210 nan 0.000 0.509 540 P HA -0.203 nan 4.420 nan 0.000 0.215 540 P C 1.174 178.454 177.300 -0.033 0.000 1.157 540 P CA 1.112 64.198 63.100 -0.025 0.000 0.874 540 P CB 0.235 31.927 31.700 -0.014 0.000 0.790 541 A N -0.869 121.926 122.820 -0.043 0.000 2.235 541 A HA 0.235 4.556 4.320 0.000 0.000 0.208 541 A C 2.079 179.632 177.584 -0.052 0.000 1.172 541 A CA 1.038 53.050 52.037 -0.040 0.000 0.786 541 A CB -1.147 17.832 19.000 -0.035 0.000 0.804 541 A HN 0.184 nan 8.150 nan 0.000 0.479 542 A N -0.588 122.195 122.820 -0.063 0.000 2.014 542 A HA 0.020 4.340 4.320 0.000 0.000 0.218 542 A C 2.267 179.809 177.584 -0.071 0.000 1.163 542 A CA 1.644 53.637 52.037 -0.074 0.000 0.652 542 A CB -0.464 18.491 19.000 -0.075 0.000 0.808 542 A HN 0.401 nan 8.150 nan 0.000 0.449 543 S N -0.364 115.304 115.700 -0.054 0.000 2.453 543 S HA -0.082 4.388 4.470 0.000 0.000 0.231 543 S C 1.865 176.435 174.600 -0.050 0.000 1.005 543 S CA 0.616 58.787 58.200 -0.049 0.000 0.949 543 S CB -0.137 63.043 63.200 -0.033 0.000 0.774 543 S HN 0.536 nan 8.310 nan 0.000 0.510 544 Q N 0.527 120.299 119.800 -0.046 0.000 2.436 544 Q HA 0.136 4.476 4.340 0.000 0.000 0.209 544 Q C 0.143 176.114 176.000 -0.049 0.000 0.965 544 Q CA 0.273 56.053 55.803 -0.039 0.000 0.910 544 Q CB -0.194 28.527 28.738 -0.028 0.000 0.980 544 Q HN 0.515 nan 8.270 nan 0.000 0.491 545 L N 1.548 122.726 121.223 -0.075 0.000 2.410 545 L HA 0.032 4.372 4.340 0.000 0.000 0.273 545 L C 0.494 177.295 176.870 -0.115 0.000 1.152 545 L CA -0.258 54.519 54.840 -0.105 0.000 0.855 545 L CB 0.330 42.289 42.059 -0.166 0.000 1.129 545 L HN -0.148 nan 8.230 nan 0.000 0.463 546 D N 3.433 123.780 120.400 -0.088 0.000 2.619 546 D HA 0.140 4.780 4.640 0.000 0.000 0.224 546 D C 0.515 176.746 176.300 -0.116 0.000 1.133 546 D CA -0.148 53.814 54.000 -0.063 0.000 1.017 546 D CB 0.445 41.244 40.800 -0.001 0.000 1.077 546 D HN 0.283 nan 8.370 nan 0.000 0.503 547 L N 1.595 122.664 121.223 -0.256 0.000 2.645 547 L HA 0.088 4.428 4.340 0.000 0.000 0.235 547 L C 0.834 177.629 176.870 -0.126 0.000 1.150 547 L CA 0.088 54.630 54.840 -0.497 0.000 0.911 547 L CB -0.657 41.041 42.059 -0.602 0.000 1.077 547 L HN 0.228 nan 8.230 nan 0.000 0.438 548 S N -0.741 114.956 115.700 -0.006 0.000 2.549 548 S HA 0.454 4.924 4.470 0.000 0.000 0.283 548 S C 1.295 175.970 174.600 0.124 0.000 1.320 548 S CA -0.003 58.230 58.200 0.055 0.000 1.058 548 S CB 0.933 64.150 63.200 0.028 0.000 0.882 548 S HN 0.554 nan 8.310 nan 0.000 0.498 549 G N 2.500 111.366 108.800 0.110 0.000 2.157 549 G HA2 -0.238 3.722 3.960 0.000 0.000 0.248 549 G HA3 -0.238 3.722 3.960 0.000 0.000 0.248 549 G C 0.307 175.255 174.900 0.079 0.000 0.979 549 G CA 0.284 45.418 45.100 0.056 0.000 0.650 549 G HN 0.723 nan 8.290 nan 0.000 0.529 550 W N -0.228 120.956 121.300 -0.193 0.000 2.481 550 W HA 0.523 5.183 4.660 0.000 0.000 0.293 550 W C 0.889 176.936 176.519 -0.787 0.000 1.201 550 W CA 0.979 58.006 57.345 -0.531 0.000 1.328 550 W CB 0.043 29.075 29.460 -0.714 0.000 1.112 550 W HN 0.172 nan 8.180 nan 0.000 0.546 551 F N -0.337 119.772 119.950 0.266 0.000 2.564 551 F HA 0.351 4.879 4.527 0.000 0.000 0.361 551 F C 0.298 176.212 175.800 0.189 0.000 1.161 551 F CA -0.503 57.652 58.000 0.258 0.000 1.198 551 F CB 0.234 39.366 39.000 0.220 0.000 1.424 551 F HN -0.401 nan 8.300 nan 0.000 0.517 552 V N 0.276 120.363 119.914 0.288 0.000 3.159 552 V HA 0.648 4.769 4.120 0.000 0.000 0.234 552 V C 0.644 176.852 176.094 0.190 0.000 1.313 552 V CA 0.516 62.932 62.300 0.193 0.000 1.271 552 V CB 0.756 32.673 31.823 0.156 0.000 1.053 552 V HN 0.525 nan 8.190 nan 0.000 0.476 553 A N -0.577 122.308 122.820 0.110 0.000 2.602 553 A HA 0.803 5.123 4.320 0.000 0.000 0.290 553 A C -0.366 176.877 177.584 -0.568 0.000 1.114 553 A CA 0.089 52.053 52.037 -0.122 0.000 0.683 553 A CB 1.164 19.947 19.000 -0.362 0.000 1.281 553 A HN 0.422 nan 8.150 nan 0.000 0.416 554 G N -1.298 106.956 108.800 -0.910 0.000 2.389 554 G HA2 0.559 4.519 3.960 0.000 0.000 0.328 554 G HA3 0.559 4.519 3.960 0.000 0.000 0.328 554 G C -0.995 173.309 174.900 -0.992 0.000 1.133 554 G CA -0.141 44.112 45.100 -1.411 0.000 0.891 554 G HN 0.621 nan 8.290 nan 0.000 0.485 555 Y N 0.650 120.765 120.300 -0.309 0.000 2.777 555 Y HA 0.208 4.758 4.550 0.000 0.000 0.248 555 Y C 1.278 177.110 175.900 -0.113 0.000 1.127 555 Y CA -0.836 57.177 58.100 -0.145 0.000 1.149 555 Y CB 0.043 38.457 38.460 -0.076 0.000 1.230 555 Y HN 0.598 nan 8.280 nan 0.000 0.586 556 S N -0.171 115.505 115.700 -0.040 0.000 2.552 556 S HA 0.363 4.834 4.470 0.000 0.000 0.289 556 S C 1.559 176.178 174.600 0.031 0.000 1.304 556 S CA 0.529 58.731 58.200 0.003 0.000 1.063 556 S CB 1.055 64.257 63.200 0.002 0.000 0.848 556 S HN 1.056 nan 8.310 nan 0.000 0.499 557 G N 2.522 111.341 108.800 0.032 0.000 2.220 557 G HA2 -0.245 3.715 3.960 0.000 0.000 0.269 557 G HA3 -0.245 3.715 3.960 0.000 0.000 0.269 557 G C 0.860 175.782 174.900 0.036 0.000 0.977 557 G CA 0.375 45.498 45.100 0.039 0.000 0.634 557 G HN 1.535 nan 8.290 nan 0.000 0.539 558 G N -0.291 108.536 108.800 0.044 0.000 2.880 558 G HA2 0.364 4.324 3.960 0.000 0.000 0.209 558 G HA3 0.364 4.324 3.960 0.000 0.000 0.209 558 G C 0.521 175.421 174.900 0.000 0.000 1.157 558 G CA 1.184 46.321 45.100 0.063 0.000 0.779 558 G HN 1.241 nan 8.290 nan 0.000 0.539 559 D N -0.690 119.674 120.400 -0.060 0.000 2.716 559 D HA -0.152 4.488 4.640 0.000 0.000 0.239 559 D C -0.315 175.882 176.300 -0.172 0.000 1.125 559 D CA 0.301 54.227 54.000 -0.123 0.000 0.681 559 D CB -1.238 39.508 40.800 -0.090 0.000 1.070 559 D HN 0.094 nan 8.370 nan 0.000 0.432 560 I N 1.420 121.857 120.570 -0.222 0.000 2.433 560 I HA 0.421 4.591 4.170 0.000 0.000 0.292 560 I C -0.102 175.742 176.117 -0.455 0.000 1.001 560 I CA -0.805 60.260 61.300 -0.391 0.000 1.119 560 I CB 1.285 38.952 38.000 -0.555 0.000 1.289 560 I HN 0.118 nan 8.210 nan 0.000 0.438 561 Y N 5.817 125.700 120.300 -0.694 0.000 2.462 561 Y HA 0.576 5.126 4.550 0.000 0.000 0.346 561 Y C -0.859 174.540 175.900 -0.835 0.000 0.976 561 Y CA -0.380 57.334 58.100 -0.643 0.000 1.044 561 Y CB 1.609 39.854 38.460 -0.359 0.000 1.230 561 Y HN 0.681 nan 8.280 nan 0.000 0.455 562 H N 0.000 118.338 119.070 -1.219 0.000 2.539 562 H HA 0.000 4.556 4.556 0.000 0.000 0.296 562 H CA 0.000 55.494 56.048 -0.923 0.000 1.023 562 H CB 0.000 29.261 29.762 -0.836 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496