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 3es8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKITDLELHA VGIPRHTGFV NKHVIVKIHT DEGLTGIGEM SDFSHLPLYS DATA SEQUENCE VDLHDLKQGL LSILLGQNPF DLMKINKELT DNFPETMYYY EKGSFIRNGI DATA SEQUENCE DNALHDLCAK YLDISVSDFL GGRVKEKIKV CYPIFRHRFS EEVESNLDVV DATA SEQUENCE RQKLEQGFDV FRLYVGKNLD ADEEFLSRVK EEFGSRVRIK SYDFSHLLNW DATA SEQUENCE KDAHRAIKRL TKYDLGLEMI ESPAPRNDFD GLYQLRLKTD YPISEHVWSF DATA SEQUENCE KQQQEMIKKD AIDIFNISPV FIGGLTSAKK AAYAAEVASK DVVLGTTQEL DATA SEQUENCE SVGTAAMAHL GCSLTNINHT SDPTGPELYV GDVVKNRVTY KDGYLYAPDR DATA SEQUENCE SVKGLGIELD ESLLAKYQVP DLSWDNVTVH QLQDRTA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.194 0.000 1.302 2 K N 4.365 124.760 120.400 -0.010 0.000 2.527 2 K HA 0.754 5.067 4.320 -0.012 0.000 0.260 2 K C -1.250 175.357 176.600 0.012 0.000 0.937 2 K CA -0.961 55.328 56.287 0.003 0.000 0.826 2 K CB 1.904 34.412 32.500 0.012 0.000 1.359 2 K HN 0.624 nan 8.250 nan 0.000 0.434 3 I N 2.639 123.215 120.570 0.011 0.000 2.648 3 I HA -0.033 4.130 4.170 -0.012 0.000 0.284 3 I C 0.954 177.092 176.117 0.036 0.000 1.153 3 I CA 0.176 61.489 61.300 0.021 0.000 1.426 3 I CB 1.062 39.068 38.000 0.010 0.000 1.381 3 I HN 1.023 nan 8.210 nan 0.000 0.571 4 T N -0.555 114.034 114.554 0.058 0.000 2.954 4 T HA 0.225 4.568 4.350 -0.012 0.000 0.252 4 T C 0.042 174.788 174.700 0.077 0.000 0.983 4 T CA -0.200 61.937 62.100 0.061 0.000 0.941 4 T CB 0.424 69.328 68.868 0.060 0.000 1.141 4 T HN 0.576 nan 8.240 nan 0.000 0.500 5 D N -0.434 120.032 120.400 0.111 0.000 2.622 5 D HA 0.641 5.273 4.640 -0.012 0.000 0.255 5 D C -2.165 174.183 176.300 0.080 0.000 1.246 5 D CA -0.674 53.403 54.000 0.128 0.000 0.795 5 D CB 2.234 43.154 40.800 0.201 0.000 1.369 5 D HN 0.230 nan 8.370 nan 0.000 0.425 6 L N 0.500 121.752 121.223 0.048 0.000 2.445 6 L HA 0.678 5.010 4.340 -0.012 0.000 0.262 6 L C -1.510 175.331 176.870 -0.048 0.000 0.974 6 L CA -0.196 54.615 54.840 -0.048 0.000 0.822 6 L CB 2.144 44.183 42.059 -0.033 0.000 1.339 6 L HN 0.424 nan 8.230 nan 0.000 0.409 7 E N 4.194 124.317 120.200 -0.128 0.000 2.248 7 E HA 0.599 4.941 4.350 -0.012 0.000 0.267 7 E C -1.621 174.813 176.600 -0.277 0.000 0.877 7 E CA -0.608 55.677 56.400 -0.192 0.000 0.759 7 E CB 2.221 31.829 29.700 -0.152 0.000 1.182 7 E HN 0.555 nan 8.360 nan 0.000 0.418 8 L N 4.011 125.027 121.223 -0.346 0.000 2.342 8 L HA 0.402 4.734 4.340 -0.012 0.000 0.276 8 L C -0.786 175.877 176.870 -0.345 0.000 0.997 8 L CA -0.758 53.926 54.840 -0.261 0.000 0.838 8 L CB 0.956 42.921 42.059 -0.156 0.000 1.224 8 L HN 0.436 nan 8.230 nan 0.000 0.416 9 H N 2.984 122.047 119.070 -0.010 0.000 2.581 9 H HA 0.471 5.019 4.556 -0.013 0.000 0.308 9 H C -0.111 175.209 175.328 -0.014 0.000 1.040 9 H CA -0.465 55.578 56.048 -0.007 0.000 1.231 9 H CB 1.875 31.642 29.762 0.009 0.000 1.396 9 H HN 0.669 nan 8.280 nan 0.000 0.467 10 A N 3.686 126.541 122.820 0.058 0.000 2.331 10 A HA 0.529 4.841 4.320 -0.012 0.000 0.283 10 A C 0.340 177.947 177.584 0.038 0.000 1.142 10 A CA -0.516 51.525 52.037 0.005 0.000 0.812 10 A CB 0.323 19.274 19.000 -0.081 0.000 1.074 10 A HN 0.509 nan 8.150 nan 0.000 0.497 11 V N -0.206 119.733 119.914 0.041 0.000 2.962 11 V HA 0.949 5.061 4.120 -0.012 0.000 0.313 11 V C 0.086 176.194 176.094 0.023 0.000 1.099 11 V CA -0.207 62.128 62.300 0.058 0.000 0.971 11 V CB 1.666 33.531 31.823 0.070 0.000 1.028 11 V HN 1.359 nan 8.190 nan 0.000 0.430 12 G N 2.855 111.677 108.800 0.036 0.000 2.502 12 G HA2 0.738 4.691 3.960 -0.012 0.000 0.311 12 G HA3 0.738 4.691 3.960 -0.012 0.000 0.311 12 G C -1.049 173.839 174.900 -0.020 0.000 1.270 12 G CA -0.580 44.511 45.100 -0.016 0.000 0.948 12 G HN 0.798 nan 8.290 nan 0.000 0.487 13 I N 4.633 125.137 120.570 -0.109 0.000 2.468 13 I HA 0.306 4.469 4.170 -0.012 0.000 0.284 13 I C -2.201 173.885 176.117 -0.052 0.000 1.038 13 I CA -2.277 58.879 61.300 -0.239 0.000 1.083 13 I CB 3.255 40.947 38.000 -0.514 0.000 1.223 13 I HN 0.304 nan 8.210 nan 0.000 0.443 14 P HA 0.278 nan 4.420 nan 0.000 0.274 14 P C -0.832 176.513 177.300 0.075 0.000 1.237 14 P CA -0.354 62.768 63.100 0.036 0.000 0.793 14 P CB 1.095 32.799 31.700 0.006 0.000 0.977 15 R N 0.116 120.648 120.500 0.054 0.000 2.691 15 R HA 0.321 4.654 4.340 -0.012 0.000 0.259 15 R C 1.543 177.790 176.300 -0.088 0.000 1.048 15 R CA -0.600 55.463 56.100 -0.062 0.000 1.086 15 R CB 0.151 30.387 30.300 -0.107 0.000 1.166 15 R HN 0.554 nan 8.270 nan 0.000 0.526 16 H N -0.572 118.524 119.070 0.043 0.000 2.491 16 H HA -0.095 4.453 4.556 -0.013 0.000 0.290 16 H C 1.664 177.023 175.328 0.052 0.000 1.050 16 H CA 1.871 57.956 56.048 0.061 0.000 1.309 16 H CB 0.216 30.028 29.762 0.084 0.000 1.392 16 H HN 0.668 nan 8.280 nan 0.000 0.554 17 T N -3.713 110.912 114.554 0.119 0.000 3.085 17 T HA 0.148 4.490 4.350 -0.012 0.000 0.263 17 T C 1.963 176.685 174.700 0.037 0.000 1.127 17 T CA 0.629 62.764 62.100 0.059 0.000 1.103 17 T CB 0.126 68.958 68.868 -0.061 0.000 0.921 17 T HN 0.538 nan 8.240 nan 0.000 0.510 18 G N 0.665 109.489 108.800 0.040 0.000 2.213 18 G HA2 -0.213 3.739 3.960 -0.012 0.000 0.236 18 G HA3 -0.213 3.739 3.960 -0.012 0.000 0.236 18 G C -0.118 174.789 174.900 0.012 0.000 0.991 18 G CA -0.159 44.956 45.100 0.025 0.000 0.629 18 G HN 0.615 nan 8.290 nan 0.000 0.517 19 F N 2.040 121.914 119.950 -0.126 0.000 2.484 19 F HA 0.524 5.043 4.527 -0.012 0.000 0.360 19 F C 0.538 176.282 175.800 -0.092 0.000 1.101 19 F CA -0.179 57.737 58.000 -0.141 0.000 1.251 19 F CB 1.162 40.011 39.000 -0.251 0.000 1.132 19 F HN 0.049 nan 8.300 nan 0.000 0.570 20 V N 6.812 126.448 119.914 -0.464 0.000 2.357 20 V HA 0.311 4.423 4.120 -0.012 0.000 0.284 20 V C -0.304 175.653 176.094 -0.229 0.000 1.018 20 V CA -1.002 61.164 62.300 -0.224 0.000 0.841 20 V CB 1.141 32.831 31.823 -0.221 0.000 0.991 20 V HN 0.697 nan 8.190 nan 0.000 0.437 21 N N 3.916 122.612 118.700 -0.007 0.000 2.466 21 N HA 0.504 5.237 4.740 -0.012 0.000 0.294 21 N C -0.759 174.571 175.510 -0.301 0.000 1.129 21 N CA -0.724 52.257 53.050 -0.115 0.000 0.931 21 N CB 2.467 40.946 38.487 -0.014 0.000 1.193 21 N HN 0.537 nan 8.380 nan 0.000 0.500 22 K N 1.264 121.414 120.400 -0.418 0.000 2.244 22 K HA 0.410 4.722 4.320 -0.012 0.000 0.260 22 K C -0.678 175.687 176.600 -0.392 0.000 0.951 22 K CA -0.584 55.507 56.287 -0.326 0.000 0.826 22 K CB 1.518 33.850 32.500 -0.280 0.000 1.108 22 K HN 0.522 nan 8.250 nan 0.000 0.433 23 H N 0.054 119.105 119.070 -0.032 0.000 2.864 23 H HA 0.481 5.030 4.556 -0.013 0.000 0.354 23 H C -0.935 174.437 175.328 0.074 0.000 1.208 23 H CA -1.035 55.040 56.048 0.045 0.000 1.191 23 H CB 2.082 31.784 29.762 -0.100 0.000 1.889 23 H HN 0.136 nan 8.280 nan 0.000 0.574 24 V N 2.858 122.939 119.914 0.280 0.000 2.482 24 V HA 0.152 4.264 4.120 -0.012 0.000 0.295 24 V C -0.178 175.992 176.094 0.127 0.000 1.026 24 V CA -0.694 61.704 62.300 0.164 0.000 0.856 24 V CB 1.799 33.718 31.823 0.159 0.000 1.001 24 V HN 0.459 nan 8.190 nan 0.000 0.424 25 I N 5.396 126.030 120.570 0.107 0.000 2.395 25 I HA 0.378 4.541 4.170 -0.012 0.000 0.289 25 I C 0.173 176.342 176.117 0.087 0.000 1.023 25 I CA -0.100 61.256 61.300 0.092 0.000 1.350 25 I CB 1.584 39.647 38.000 0.105 0.000 1.409 25 I HN 0.245 nan 8.210 nan 0.000 0.507 26 V N 7.346 127.289 119.914 0.048 0.000 2.547 26 V HA 0.452 4.565 4.120 -0.012 0.000 0.299 26 V C 0.071 176.159 176.094 -0.010 0.000 1.040 26 V CA -0.872 61.430 62.300 0.005 0.000 0.913 26 V CB 2.055 33.874 31.823 -0.007 0.000 0.992 26 V HN 0.626 nan 8.190 nan 0.000 0.449 27 K N 4.417 124.770 120.400 -0.078 0.000 2.507 27 K HA 0.627 4.940 4.320 -0.012 0.000 0.252 27 K C -1.454 174.942 176.600 -0.341 0.000 0.943 27 K CA -0.419 55.761 56.287 -0.178 0.000 0.808 27 K CB 2.201 34.606 32.500 -0.158 0.000 1.142 27 K HN 0.526 nan 8.250 nan 0.000 0.426 28 I N 4.110 124.504 120.570 -0.294 0.000 2.355 28 I HA 0.258 4.421 4.170 -0.012 0.000 0.288 28 I C -0.149 175.816 176.117 -0.255 0.000 0.999 28 I CA -0.856 60.297 61.300 -0.245 0.000 1.163 28 I CB 0.867 38.803 38.000 -0.108 0.000 1.316 28 I HN 0.456 nan 8.210 nan 0.000 0.454 29 H N 3.870 122.949 119.070 0.015 0.000 2.483 29 H HA 0.532 5.081 4.556 -0.012 0.000 0.338 29 H C 0.074 175.409 175.328 0.012 0.000 1.152 29 H CA -0.433 55.626 56.048 0.018 0.000 1.264 29 H CB 1.932 31.708 29.762 0.023 0.000 1.510 29 H HN 0.578 nan 8.280 nan 0.000 0.530 30 T N -2.092 112.554 114.554 0.153 0.000 2.910 30 T HA 0.124 4.466 4.350 -0.012 0.000 0.287 30 T C 0.840 175.584 174.700 0.073 0.000 1.050 30 T CA -0.778 61.371 62.100 0.081 0.000 1.011 30 T CB 1.402 70.298 68.868 0.048 0.000 1.195 30 T HN 0.457 nan 8.240 nan 0.000 0.540 31 D N 0.054 120.485 120.400 0.050 0.000 2.144 31 D HA -0.127 4.506 4.640 -0.012 0.000 0.200 31 D C 1.181 177.510 176.300 0.049 0.000 0.978 31 D CA 1.057 55.082 54.000 0.043 0.000 0.833 31 D CB -0.476 40.344 40.800 0.034 0.000 0.961 31 D HN 0.813 nan 8.370 nan 0.000 0.470 32 E N -0.124 120.115 120.200 0.065 0.000 2.485 32 E HA 0.223 4.566 4.350 -0.012 0.000 0.194 32 E C 1.129 177.778 176.600 0.082 0.000 1.098 32 E CA 0.297 56.747 56.400 0.084 0.000 0.878 32 E CB -0.156 29.624 29.700 0.133 0.000 0.939 32 E HN 0.518 nan 8.360 nan 0.000 0.503 33 G N 1.451 110.293 108.800 0.070 0.000 2.205 33 G HA2 -0.323 3.630 3.960 -0.012 0.000 0.261 33 G HA3 -0.323 3.630 3.960 -0.012 0.000 0.261 33 G C 0.260 175.214 174.900 0.090 0.000 0.980 33 G CA -0.042 45.095 45.100 0.062 0.000 0.632 33 G HN 0.316 nan 8.290 nan 0.000 0.533 34 L N 1.690 122.981 121.223 0.113 0.000 2.367 34 L HA 0.509 4.841 4.340 -0.012 0.000 0.275 34 L C 0.252 177.197 176.870 0.125 0.000 1.129 34 L CA 0.205 55.119 54.840 0.122 0.000 0.839 34 L CB 1.098 43.255 42.059 0.162 0.000 1.133 34 L HN 0.152 nan 8.230 nan 0.000 0.453 35 T N 2.737 117.366 114.554 0.124 0.000 2.841 35 T HA 0.541 4.884 4.350 -0.012 0.000 0.283 35 T C 0.028 174.757 174.700 0.047 0.000 1.000 35 T CA -0.508 61.664 62.100 0.120 0.000 0.977 35 T CB 1.716 70.720 68.868 0.227 0.000 0.979 35 T HN 0.716 nan 8.240 nan 0.000 0.446 36 G N 2.078 110.875 108.800 -0.005 0.000 2.388 36 G HA2 0.711 4.664 3.960 -0.012 0.000 0.330 36 G HA3 0.711 4.664 3.960 -0.012 0.000 0.330 36 G C -0.466 174.423 174.900 -0.019 0.000 1.142 36 G CA -0.872 44.221 45.100 -0.012 0.000 0.908 36 G HN 0.900 nan 8.290 nan 0.000 0.473 37 I N 0.210 120.783 120.570 0.005 0.000 2.493 37 I HA 0.969 5.132 4.170 -0.012 0.000 0.298 37 I C 0.267 176.393 176.117 0.016 0.000 0.998 37 I CA -0.979 60.328 61.300 0.010 0.000 1.137 37 I CB 2.403 40.419 38.000 0.027 0.000 1.310 37 I HN 0.630 nan 8.210 nan 0.000 0.445 38 G N 3.465 112.274 108.800 0.014 0.000 2.866 38 G HA2 0.584 4.537 3.960 -0.012 0.000 0.289 38 G HA3 0.584 4.537 3.960 -0.012 0.000 0.289 38 G C -1.994 172.914 174.900 0.013 0.000 1.396 38 G CA -0.574 44.535 45.100 0.015 0.000 0.848 38 G HN 0.826 nan 8.290 nan 0.000 0.515 39 E N -0.232 119.971 120.200 0.005 0.000 2.287 39 E HA 0.381 4.724 4.350 -0.012 0.000 0.274 39 E C -0.933 175.665 176.600 -0.004 0.000 0.896 39 E CA -0.545 55.856 56.400 0.001 0.000 0.788 39 E CB 1.556 31.235 29.700 -0.035 0.000 1.244 39 E HN 0.376 nan 8.360 nan 0.000 0.408 40 M N 3.147 122.774 119.600 0.044 0.000 2.365 40 M HA 0.253 4.725 4.480 -0.012 0.000 0.350 40 M C -0.490 175.769 176.300 -0.068 0.000 1.274 40 M CA -0.361 54.947 55.300 0.012 0.000 1.252 40 M CB 0.986 33.727 32.600 0.236 0.000 1.297 40 M HN 0.270 nan 8.290 nan 0.000 0.438 41 S N 1.823 117.405 115.700 -0.197 0.000 2.548 41 S HA 0.071 4.534 4.470 -0.012 0.000 0.277 41 S C 0.118 174.436 174.600 -0.470 0.000 1.315 41 S CA -0.464 57.650 58.200 -0.144 0.000 1.050 41 S CB 0.504 63.609 63.200 -0.159 0.000 0.918 41 S HN 0.761 nan 8.310 nan 0.000 0.497 42 D N 0.664 120.880 120.400 -0.307 0.000 3.301 42 D HA -0.197 4.436 4.640 -0.012 0.000 0.220 42 D C -0.371 175.606 176.300 -0.538 0.000 1.173 42 D CA 0.378 54.058 54.000 -0.533 0.000 0.974 42 D CB -0.974 39.654 40.800 -0.287 0.000 0.853 42 D HN 0.556 nan 8.370 nan 0.000 0.396 43 F N 0.427 120.183 119.950 -0.324 0.000 2.811 43 F HA 0.061 4.581 4.527 -0.012 0.000 0.301 43 F C 2.025 177.740 175.800 -0.142 0.000 1.151 43 F CA 0.290 58.257 58.000 -0.056 0.000 1.412 43 F CB 0.337 39.287 39.000 -0.082 0.000 1.113 43 F HN 0.097 nan 8.300 nan 0.000 0.579 44 S N 0.292 115.886 115.700 -0.175 0.000 3.544 44 S HA 0.063 4.525 4.470 -0.012 0.000 0.227 44 S C -0.153 174.469 174.600 0.037 0.000 1.387 44 S CA 0.094 58.149 58.200 -0.242 0.000 1.182 44 S CB -0.949 62.137 63.200 -0.191 0.000 1.243 44 S HN 0.205 nan 8.310 nan 0.000 0.467 45 H N 0.443 119.691 119.070 0.296 0.000 2.797 45 H HA 0.337 4.886 4.556 -0.012 0.000 0.372 45 H C 0.026 175.496 175.328 0.236 0.000 1.168 45 H CA -0.937 55.129 56.048 0.029 0.000 1.163 45 H CB 1.014 30.407 29.762 -0.616 0.000 1.778 45 H HN 0.093 nan 8.280 nan 0.000 0.551 46 L N 3.151 124.501 121.223 0.211 0.000 2.492 46 L HA 0.063 4.396 4.340 -0.012 0.000 0.280 46 L C -1.712 175.306 176.870 0.246 0.000 1.240 46 L CA -0.936 53.972 54.840 0.114 0.000 0.831 46 L CB -0.514 41.607 42.059 0.104 0.000 1.100 46 L HN 0.399 nan 8.230 nan 0.000 0.505 47 P HA -0.002 nan 4.420 nan 0.000 0.274 47 P C -0.104 176.990 177.300 -0.344 0.000 1.237 47 P CA -0.624 62.315 63.100 -0.268 0.000 0.793 47 P CB 0.861 32.279 31.700 -0.471 0.000 0.977 48 L N 3.683 124.665 121.223 -0.402 0.000 2.533 48 L HA 0.154 4.487 4.340 -0.012 0.000 0.239 48 L C -0.674 176.097 176.870 -0.165 0.000 1.376 48 L CA -0.075 54.389 54.840 -0.626 0.000 1.240 48 L CB -1.956 39.728 42.059 -0.626 0.000 1.487 48 L HN 0.270 nan 8.230 nan 0.000 0.419 49 Y N -0.919 119.532 120.300 0.251 0.000 2.625 49 Y HA 0.839 5.382 4.550 -0.013 0.000 0.338 49 Y C -0.691 175.481 175.900 0.453 0.000 1.123 49 Y CA -1.673 56.612 58.100 0.307 0.000 1.046 49 Y CB 0.508 39.054 38.460 0.144 0.000 1.299 49 Y HN 0.103 nan 8.280 nan 0.000 0.464 50 S N 0.322 116.368 115.700 0.577 0.000 2.542 50 S HA 0.800 5.262 4.470 -0.012 0.000 0.293 50 S C -1.293 173.420 174.600 0.189 0.000 1.089 50 S CA -0.858 57.520 58.200 0.296 0.000 0.961 50 S CB 1.662 64.898 63.200 0.060 0.000 1.062 50 S HN 0.728 nan 8.310 nan 0.000 0.483 51 V N 2.374 122.331 119.914 0.071 0.000 2.546 51 V HA 0.270 4.382 4.120 -0.012 0.000 0.284 51 V C 0.316 176.362 176.094 -0.081 0.000 1.050 51 V CA -0.533 61.776 62.300 0.016 0.000 0.981 51 V CB 1.125 32.955 31.823 0.011 0.000 0.990 51 V HN 0.996 nan 8.190 nan 0.000 0.474 52 D N 3.954 124.328 120.400 -0.043 0.000 2.338 52 D HA 0.120 4.752 4.640 -0.012 0.000 0.255 52 D C 0.918 177.146 176.300 -0.120 0.000 1.237 52 D CA 0.097 54.058 54.000 -0.065 0.000 0.883 52 D CB 1.194 41.997 40.800 0.005 0.000 1.087 52 D HN 0.470 nan 8.370 nan 0.000 0.485 53 L N 3.971 125.036 121.223 -0.264 0.000 2.217 53 L HA -0.129 4.204 4.340 -0.012 0.000 0.211 53 L C 2.074 178.794 176.870 -0.250 0.000 1.107 53 L CA 0.448 55.116 54.840 -0.286 0.000 0.783 53 L CB -0.290 41.552 42.059 -0.361 0.000 0.919 53 L HN 0.512 nan 8.230 nan 0.000 0.442 54 H N -0.656 118.395 119.070 -0.031 0.000 2.326 54 H HA -0.181 4.368 4.556 -0.012 0.000 0.301 54 H C 1.752 177.076 175.328 -0.006 0.000 1.081 54 H CA 1.880 57.916 56.048 -0.020 0.000 1.334 54 H CB -0.209 29.543 29.762 -0.017 0.000 1.385 54 H HN 0.371 nan 8.280 nan 0.000 0.504 55 D N 0.630 121.092 120.400 0.104 0.000 2.117 55 D HA -0.129 4.504 4.640 -0.012 0.000 0.197 55 D C 2.273 178.608 176.300 0.059 0.000 0.987 55 D CA 0.447 54.489 54.000 0.070 0.000 0.829 55 D CB -0.121 40.712 40.800 0.055 0.000 0.961 55 D HN 0.077 nan 8.370 nan 0.000 0.460 56 L N 0.989 122.236 121.223 0.041 0.000 2.079 56 L HA -0.143 4.189 4.340 -0.012 0.000 0.210 56 L C 2.167 179.071 176.870 0.056 0.000 1.081 56 L CA 1.838 56.716 54.840 0.064 0.000 0.752 56 L CB -0.682 41.390 42.059 0.022 0.000 0.896 56 L HN 0.018 nan 8.230 nan 0.000 0.433 57 K N -1.410 119.004 120.400 0.023 0.000 2.057 57 K HA -0.214 4.098 4.320 -0.012 0.000 0.207 57 K C 2.050 178.676 176.600 0.043 0.000 1.049 57 K CA 1.463 57.762 56.287 0.021 0.000 0.931 57 K CB -0.046 32.460 32.500 0.011 0.000 0.714 57 K HN 0.389 nan 8.250 nan 0.000 0.440 58 Q N -0.141 119.689 119.800 0.051 0.000 2.050 58 Q HA -0.105 4.227 4.340 -0.012 0.000 0.202 58 Q C 2.246 178.281 176.000 0.057 0.000 0.980 58 Q CA 1.794 57.626 55.803 0.049 0.000 0.840 58 Q CB -0.783 27.982 28.738 0.045 0.000 0.898 58 Q HN 0.536 nan 8.270 nan 0.000 0.424 59 G N 1.168 110.013 108.800 0.075 0.000 2.459 59 G HA2 -0.228 3.724 3.960 -0.012 0.000 0.217 59 G HA3 -0.228 3.724 3.960 -0.012 0.000 0.217 59 G C 1.602 176.575 174.900 0.122 0.000 1.183 59 G CA 0.822 45.979 45.100 0.095 0.000 0.776 59 G HN 0.269 nan 8.290 nan 0.000 0.552 60 L N -0.212 121.093 121.223 0.136 0.000 2.056 60 L HA 0.054 4.387 4.340 -0.012 0.000 0.207 60 L C 2.899 179.815 176.870 0.076 0.000 1.078 60 L CA 0.355 55.269 54.840 0.123 0.000 0.749 60 L CB -0.381 41.727 42.059 0.081 0.000 0.901 60 L HN 0.165 nan 8.230 nan 0.000 0.433 61 L N -0.666 120.590 121.223 0.056 0.000 2.083 61 L HA -0.243 4.090 4.340 -0.012 0.000 0.209 61 L C 2.897 179.793 176.870 0.043 0.000 1.083 61 L CA 1.488 56.354 54.840 0.042 0.000 0.752 61 L CB -0.343 41.738 42.059 0.038 0.000 0.899 61 L HN 0.327 nan 8.230 nan 0.000 0.433 62 S N 0.033 115.761 115.700 0.047 0.000 2.383 62 S HA -0.176 4.287 4.470 -0.012 0.000 0.229 62 S C 1.863 176.488 174.600 0.042 0.000 1.030 62 S CA 1.164 59.388 58.200 0.040 0.000 1.002 62 S CB -0.089 63.133 63.200 0.036 0.000 0.829 62 S HN 0.315 nan 8.310 nan 0.000 0.467 63 I N 0.781 121.386 120.570 0.058 0.000 2.400 63 I HA 0.033 4.196 4.170 -0.012 0.000 0.248 63 I C 2.218 178.365 176.117 0.051 0.000 1.109 63 I CA 0.869 62.206 61.300 0.061 0.000 1.425 63 I CB -1.210 36.848 38.000 0.097 0.000 1.094 63 I HN 0.344 nan 8.210 nan 0.000 0.425 64 L N 0.305 121.557 121.223 0.048 0.000 2.209 64 L HA 0.036 4.368 4.340 -0.012 0.000 0.207 64 L C 0.955 177.841 176.870 0.028 0.000 1.094 64 L CA -0.149 54.711 54.840 0.034 0.000 0.790 64 L CB -0.240 41.836 42.059 0.027 0.000 0.932 64 L HN 0.125 nan 8.230 nan 0.000 0.447 65 L N 1.737 122.978 121.223 0.030 0.000 2.667 65 L HA 0.095 4.428 4.340 -0.012 0.000 0.278 65 L C 1.159 178.044 176.870 0.025 0.000 1.217 65 L CA 1.376 56.233 54.840 0.028 0.000 0.935 65 L CB -0.037 42.040 42.059 0.029 0.000 1.193 65 L HN 0.379 nan 8.230 nan 0.000 0.493 66 G N 2.353 111.167 108.800 0.024 0.000 2.199 66 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.254 66 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.254 66 G C 0.420 175.332 174.900 0.021 0.000 0.982 66 G CA 0.249 45.362 45.100 0.022 0.000 0.632 66 G HN 0.664 nan 8.290 nan 0.000 0.529 67 Q N 0.320 120.133 119.800 0.021 0.000 2.354 67 Q HA 0.201 4.534 4.340 -0.012 0.000 0.244 67 Q C 0.280 176.292 176.000 0.019 0.000 0.969 67 Q CA -0.201 55.615 55.803 0.022 0.000 0.885 67 Q CB 0.795 29.547 28.738 0.023 0.000 1.241 67 Q HN 0.537 nan 8.270 nan 0.000 0.461 68 N N 2.940 121.659 118.700 0.032 0.000 2.411 68 N HA 0.068 4.800 4.740 -0.012 0.000 0.259 68 N C -1.561 173.978 175.510 0.048 0.000 1.103 68 N CA -1.567 51.512 53.050 0.049 0.000 0.954 68 N CB 0.873 39.404 38.487 0.073 0.000 1.085 68 N HN 0.274 nan 8.380 nan 0.000 0.485 69 P HA -0.181 nan 4.420 nan 0.000 0.222 69 P C 0.497 177.678 177.300 -0.199 0.000 1.142 69 P CA 1.201 64.227 63.100 -0.123 0.000 0.788 69 P CB -0.017 31.553 31.700 -0.215 0.000 0.767 70 F N 0.358 120.283 119.950 -0.042 0.000 2.710 70 F HA 0.032 4.551 4.527 -0.013 0.000 0.298 70 F C 1.115 176.934 175.800 0.031 0.000 1.137 70 F CA 0.570 58.580 58.000 0.017 0.000 1.444 70 F CB -0.458 38.547 39.000 0.009 0.000 1.111 70 F HN -0.191 nan 8.300 nan 0.000 0.580 71 D N 1.357 121.842 120.400 0.141 0.000 2.688 71 D HA 0.112 4.744 4.640 -0.012 0.000 0.228 71 D C 1.663 177.994 176.300 0.052 0.000 1.116 71 D CA 0.253 54.310 54.000 0.095 0.000 1.023 71 D CB 0.070 40.915 40.800 0.074 0.000 1.100 71 D HN 0.273 nan 8.370 nan 0.000 0.487 72 L N 0.102 121.347 121.223 0.037 0.000 2.056 72 L HA -0.169 4.163 4.340 -0.012 0.000 0.207 72 L C 2.361 179.251 176.870 0.034 0.000 1.078 72 L CA 0.750 55.594 54.840 0.006 0.000 0.749 72 L CB -0.283 41.747 42.059 -0.048 0.000 0.901 72 L HN 0.238 nan 8.230 nan 0.000 0.433 73 M N 0.008 119.633 119.600 0.043 0.000 2.067 73 M HA -0.231 4.242 4.480 -0.012 0.000 0.260 73 M C 2.298 178.632 176.300 0.057 0.000 1.069 73 M CA 1.725 57.057 55.300 0.053 0.000 1.117 73 M CB -1.037 31.594 32.600 0.051 0.000 1.334 73 M HN 0.188 nan 8.290 nan 0.000 0.407 74 K N 0.631 121.063 120.400 0.053 0.000 2.009 74 K HA -0.143 4.169 4.320 -0.012 0.000 0.210 74 K C 1.930 178.561 176.600 0.052 0.000 1.049 74 K CA 1.484 57.801 56.287 0.050 0.000 0.929 74 K CB -0.191 32.338 32.500 0.047 0.000 0.714 74 K HN 0.238 nan 8.250 nan 0.000 0.440 75 I N 1.476 122.076 120.570 0.049 0.000 2.226 75 I HA -0.295 3.867 4.170 -0.012 0.000 0.245 75 I C 2.185 178.340 176.117 0.062 0.000 1.100 75 I CA 1.070 62.400 61.300 0.050 0.000 1.374 75 I CB -0.426 37.595 38.000 0.036 0.000 1.057 75 I HN 0.310 nan 8.210 nan 0.000 0.413 76 N N 0.897 119.635 118.700 0.063 0.000 2.223 76 N HA -0.203 4.529 4.740 -0.012 0.000 0.185 76 N C 1.831 177.390 175.510 0.081 0.000 1.016 76 N CA 1.081 54.175 53.050 0.075 0.000 0.863 76 N CB -0.056 38.479 38.487 0.081 0.000 0.983 76 N HN 0.246 nan 8.380 nan 0.000 0.429 77 K N 1.863 122.309 120.400 0.076 0.000 2.025 77 K HA -0.064 4.249 4.320 -0.012 0.000 0.207 77 K C 1.662 178.304 176.600 0.070 0.000 1.049 77 K CA 1.317 57.648 56.287 0.073 0.000 0.933 77 K CB -0.119 32.420 32.500 0.065 0.000 0.714 77 K HN 0.178 nan 8.250 nan 0.000 0.438 78 E N 0.120 120.361 120.200 0.068 0.000 2.110 78 E HA -0.150 4.193 4.350 -0.012 0.000 0.193 78 E C 2.022 178.684 176.600 0.102 0.000 0.988 78 E CA 1.167 57.608 56.400 0.068 0.000 0.804 78 E CB -0.117 29.620 29.700 0.061 0.000 0.745 78 E HN 0.268 nan 8.360 nan 0.000 0.458 79 L N 0.526 121.830 121.223 0.135 0.000 2.046 79 L HA -0.165 4.168 4.340 -0.012 0.000 0.208 79 L C 2.539 179.566 176.870 0.262 0.000 1.077 79 L CA 1.234 56.215 54.840 0.235 0.000 0.747 79 L CB -0.488 41.667 42.059 0.160 0.000 0.896 79 L HN 0.146 nan 8.230 nan 0.000 0.432 80 T N -1.196 113.444 114.554 0.144 0.000 2.821 80 T HA -0.154 4.189 4.350 -0.012 0.000 0.267 80 T C 1.408 176.153 174.700 0.075 0.000 1.046 80 T CA 1.256 63.419 62.100 0.105 0.000 1.139 80 T CB -0.220 68.678 68.868 0.050 0.000 0.871 80 T HN 0.286 nan 8.240 nan 0.000 0.454 81 D N 1.296 121.728 120.400 0.053 0.000 2.178 81 D HA -0.043 4.589 4.640 -0.012 0.000 0.201 81 D C 1.807 178.075 176.300 -0.054 0.000 0.980 81 D CA 1.031 55.036 54.000 0.009 0.000 0.842 81 D CB -0.374 40.432 40.800 0.011 0.000 0.948 81 D HN 0.369 nan 8.370 nan 0.000 0.472 82 N N -1.216 117.427 118.700 -0.096 0.000 2.392 82 N HA 0.049 4.782 4.740 -0.012 0.000 0.177 82 N C -0.297 174.759 175.510 -0.757 0.000 1.066 82 N CA 0.237 53.052 53.050 -0.392 0.000 0.895 82 N CB 0.357 38.574 38.487 -0.450 0.000 0.988 82 N HN 0.031 nan 8.380 nan 0.000 0.457 83 F N 0.161 120.120 119.950 0.016 0.000 2.622 83 F HA 0.405 4.924 4.527 -0.013 0.000 0.338 83 F C -2.438 173.366 175.800 0.007 0.000 1.334 83 F CA -2.426 55.584 58.000 0.016 0.000 1.179 83 F CB 1.003 40.014 39.000 0.018 0.000 1.471 83 F HN -0.290 nan 8.300 nan 0.000 0.576 84 P HA -0.044 nan 4.420 nan 0.000 0.266 84 P C -0.026 177.318 177.300 0.075 0.000 1.186 84 P CA 0.268 63.405 63.100 0.061 0.000 0.767 84 P CB 0.683 32.404 31.700 0.034 0.000 0.820 85 E N 0.583 120.812 120.200 0.049 0.000 2.360 85 E HA 0.077 4.419 4.350 -0.012 0.000 0.269 85 E C 0.746 177.403 176.600 0.094 0.000 1.022 85 E CA 0.371 56.805 56.400 0.056 0.000 0.887 85 E CB 0.353 30.059 29.700 0.011 0.000 0.990 85 E HN 0.502 nan 8.360 nan 0.000 0.426 86 T N 0.411 115.038 114.554 0.121 0.000 3.044 86 T HA 0.135 4.478 4.350 -0.012 0.000 0.260 86 T C 0.945 175.739 174.700 0.157 0.000 1.019 86 T CA -0.285 61.889 62.100 0.124 0.000 0.921 86 T CB 0.063 69.000 68.868 0.116 0.000 1.053 86 T HN 0.553 nan 8.240 nan 0.000 0.533 87 M N 0.015 119.755 119.600 0.233 0.000 2.899 87 M HA -0.164 4.308 4.480 -0.012 0.000 0.195 87 M C -0.836 175.494 176.300 0.049 0.000 0.603 87 M CA 0.522 56.024 55.300 0.336 0.000 0.712 87 M CB -1.900 30.868 32.600 0.280 0.000 2.569 87 M HN 0.660 nan 8.290 nan 0.000 0.406 88 Y N -0.357 119.773 120.300 -0.284 0.000 2.393 88 Y HA 0.383 4.926 4.550 -0.012 0.000 0.341 88 Y C 0.440 175.898 175.900 -0.736 0.000 0.988 88 Y CA -1.111 56.636 58.100 -0.590 0.000 1.078 88 Y CB 0.648 38.940 38.460 -0.280 0.000 1.203 88 Y HN 0.197 nan 8.280 nan 0.000 0.453 89 Y N 4.573 123.675 120.300 -1.997 0.000 2.114 89 Y HA -0.244 4.299 4.550 -0.012 0.000 0.282 89 Y C 0.131 175.355 175.900 -1.127 0.000 1.165 89 Y CA 2.026 59.136 58.100 -1.650 0.000 1.148 89 Y CB -0.337 36.957 38.460 -1.943 0.000 0.972 89 Y HN 0.648 nan 8.280 nan 0.000 0.504 90 Y N 1.063 120.608 120.300 -1.258 0.000 2.833 90 Y HA 0.300 4.843 4.550 -0.012 0.000 0.339 90 Y C 0.096 175.798 175.900 -0.329 0.000 1.032 90 Y CA -1.210 56.576 58.100 -0.525 0.000 1.450 90 Y CB -0.724 37.539 38.460 -0.327 0.000 1.296 90 Y HN -0.035 nan 8.280 nan 0.000 0.535 91 E N 1.387 121.483 120.200 -0.174 0.000 2.328 91 E HA 0.037 4.380 4.350 -0.012 0.000 0.265 91 E C 0.694 176.923 176.600 -0.619 0.000 1.057 91 E CA 0.252 56.596 56.400 -0.093 0.000 0.916 91 E CB 0.629 30.342 29.700 0.021 0.000 0.993 91 E HN 0.373 nan 8.360 nan 0.000 0.446 92 K N 2.973 123.093 120.400 -0.467 0.000 2.281 92 K HA -0.111 4.202 4.320 -0.012 0.000 0.203 92 K C 1.678 178.092 176.600 -0.311 0.000 1.046 92 K CA 1.085 57.032 56.287 -0.567 0.000 0.938 92 K CB 0.029 32.599 32.500 0.117 0.000 0.737 92 K HN 0.667 nan 8.250 nan 0.000 0.458 93 G N 0.574 109.302 108.800 -0.119 0.000 2.443 93 G HA2 -0.207 3.746 3.960 -0.012 0.000 0.219 93 G HA3 -0.207 3.746 3.960 -0.012 0.000 0.219 93 G C 1.458 176.267 174.900 -0.152 0.000 1.131 93 G CA 0.579 45.657 45.100 -0.037 0.000 0.775 93 G HN 0.169 nan 8.290 nan 0.000 0.547 94 S N 0.651 116.239 115.700 -0.186 0.000 2.371 94 S HA -0.000 4.462 4.470 -0.012 0.000 0.224 94 S C 1.972 176.573 174.600 0.001 0.000 1.029 94 S CA 0.726 58.880 58.200 -0.077 0.000 0.978 94 S CB -0.297 62.904 63.200 0.002 0.000 0.833 94 S HN 0.304 nan 8.310 nan 0.000 0.466 95 F N 1.786 121.638 119.950 -0.164 0.000 2.134 95 F HA -0.001 4.519 4.527 -0.013 0.000 0.299 95 F C 2.055 177.715 175.800 -0.234 0.000 1.097 95 F CA -0.149 57.666 58.000 -0.310 0.000 1.264 95 F CB -1.401 37.200 39.000 -0.665 0.000 1.001 95 F HN 0.164 nan 8.300 nan 0.000 0.479 96 I N 0.039 120.594 120.570 -0.024 0.000 2.127 96 I HA -0.306 3.857 4.170 -0.012 0.000 0.241 96 I C 2.608 178.628 176.117 -0.162 0.000 1.075 96 I CA 1.392 62.637 61.300 -0.093 0.000 1.334 96 I CB -0.456 37.362 38.000 -0.304 0.000 1.040 96 I HN 0.034 nan 8.210 nan 0.000 0.405 97 R N 0.411 120.788 120.500 -0.205 0.000 2.105 97 R HA -0.216 4.117 4.340 -0.012 0.000 0.239 97 R C 2.091 178.366 176.300 -0.041 0.000 1.135 97 R CA 1.895 57.922 56.100 -0.122 0.000 0.967 97 R CB -0.673 29.584 30.300 -0.071 0.000 0.861 97 R HN 0.416 nan 8.270 nan 0.000 0.442 98 N N 0.311 118.997 118.700 -0.024 0.000 2.084 98 N HA -0.134 4.599 4.740 -0.012 0.000 0.190 98 N C 1.907 177.412 175.510 -0.008 0.000 1.030 98 N CA 1.808 54.852 53.050 -0.009 0.000 0.849 98 N CB -0.460 38.016 38.487 -0.018 0.000 1.012 98 N HN 0.195 nan 8.380 nan 0.000 0.423 99 G N 0.412 109.206 108.800 -0.011 0.000 2.450 99 G HA2 -0.157 3.796 3.960 -0.012 0.000 0.220 99 G HA3 -0.157 3.796 3.960 -0.012 0.000 0.220 99 G C 1.361 176.263 174.900 0.003 0.000 1.130 99 G CA 0.784 45.885 45.100 0.002 0.000 0.760 99 G HN 0.288 nan 8.290 nan 0.000 0.557 100 I N 1.263 121.829 120.570 -0.007 0.000 2.277 100 I HA -0.052 4.110 4.170 -0.012 0.000 0.243 100 I C 2.272 178.405 176.117 0.027 0.000 1.094 100 I CA 1.412 62.711 61.300 -0.002 0.000 1.393 100 I CB -1.023 36.969 38.000 -0.013 0.000 1.078 100 I HN 0.192 nan 8.210 nan 0.000 0.417 101 D N 1.287 121.714 120.400 0.046 0.000 2.144 101 D HA -0.203 4.429 4.640 -0.012 0.000 0.199 101 D C 1.900 178.316 176.300 0.194 0.000 0.984 101 D CA 1.548 55.615 54.000 0.111 0.000 0.834 101 D CB -0.117 40.751 40.800 0.112 0.000 0.955 101 D HN 0.547 nan 8.370 nan 0.000 0.465 102 N N -0.412 118.350 118.700 0.104 0.000 2.331 102 N HA -0.093 4.640 4.740 -0.012 0.000 0.180 102 N C 1.854 177.427 175.510 0.105 0.000 1.019 102 N CA 0.732 53.840 53.050 0.097 0.000 0.881 102 N CB -0.122 38.375 38.487 0.018 0.000 0.972 102 N HN 0.152 nan 8.380 nan 0.000 0.435 103 A N 1.627 124.483 122.820 0.060 0.000 1.968 103 A HA 0.065 4.377 4.320 -0.012 0.000 0.217 103 A C 2.271 179.866 177.584 0.018 0.000 1.169 103 A CA 0.490 52.544 52.037 0.028 0.000 0.638 103 A CB -0.538 18.461 19.000 -0.002 0.000 0.812 103 A HN 0.255 nan 8.150 nan 0.000 0.446 104 L N -1.625 119.613 121.223 0.025 0.000 2.093 104 L HA -0.170 4.162 4.340 -0.012 0.000 0.208 104 L C 2.506 179.333 176.870 -0.073 0.000 1.085 104 L CA 1.376 56.188 54.840 -0.047 0.000 0.755 104 L CB -0.594 41.430 42.059 -0.058 0.000 0.904 104 L HN 0.452 nan 8.230 nan 0.000 0.435 105 H N -0.957 118.117 119.070 0.005 0.000 2.357 105 H HA -0.192 4.356 4.556 -0.013 0.000 0.301 105 H C 1.928 177.253 175.328 -0.005 0.000 1.082 105 H CA 1.828 57.921 56.048 0.075 0.000 1.342 105 H CB -0.012 29.810 29.762 0.099 0.000 1.389 105 H HN 0.285 nan 8.280 nan 0.000 0.511 106 D N 0.098 120.556 120.400 0.097 0.000 2.097 106 D HA -0.151 4.481 4.640 -0.012 0.000 0.195 106 D C 2.264 178.547 176.300 -0.027 0.000 0.989 106 D CA 0.786 54.803 54.000 0.028 0.000 0.827 106 D CB -0.237 40.583 40.800 0.033 0.000 0.966 106 D HN 0.301 nan 8.370 nan 0.000 0.456 107 L N -0.167 121.024 121.223 -0.054 0.000 1.989 107 L HA -0.235 4.098 4.340 -0.012 0.000 0.211 107 L C 2.385 179.165 176.870 -0.150 0.000 1.071 107 L CA 1.523 56.314 54.840 -0.081 0.000 0.749 107 L CB -0.341 41.654 42.059 -0.108 0.000 0.890 107 L HN 0.302 nan 8.230 nan 0.000 0.431 108 C N -0.476 118.615 119.300 -0.348 0.000 2.413 108 C HA -0.163 4.289 4.460 -0.012 0.000 0.276 108 C C 3.045 177.801 174.990 -0.390 0.000 1.248 108 C CA 0.706 59.334 59.018 -0.650 0.000 1.742 108 C CB -1.283 25.807 27.740 -1.084 0.000 2.017 108 C HN 0.717 nan 8.230 nan 0.000 0.481 109 A N 0.549 123.170 122.820 -0.332 0.000 1.877 109 A HA -0.192 4.120 4.320 -0.012 0.000 0.216 109 A C 2.157 179.692 177.584 -0.082 0.000 1.186 109 A CA 1.668 53.570 52.037 -0.225 0.000 0.620 109 A CB -0.478 18.450 19.000 -0.121 0.000 0.822 109 A HN 0.683 nan 8.150 nan 0.000 0.443 110 K N -1.737 118.643 120.400 -0.033 0.000 2.063 110 K HA -0.190 4.122 4.320 -0.012 0.000 0.208 110 K C 1.961 178.589 176.600 0.047 0.000 1.048 110 K CA 1.756 58.050 56.287 0.012 0.000 0.928 110 K CB -0.416 32.103 32.500 0.032 0.000 0.713 110 K HN 0.576 nan 8.250 nan 0.000 0.442 111 Y N 1.488 121.770 120.300 -0.029 0.000 2.165 111 Y HA -0.180 4.362 4.550 -0.013 0.000 0.286 111 Y C 1.531 177.452 175.900 0.035 0.000 1.155 111 Y CA 1.473 59.594 58.100 0.035 0.000 1.164 111 Y CB -0.019 38.519 38.460 0.130 0.000 0.978 111 Y HN -0.040 nan 8.280 nan 0.000 0.513 112 L N -0.018 121.230 121.223 0.041 0.000 2.592 112 L HA 0.058 4.391 4.340 -0.012 0.000 0.227 112 L C 0.387 177.213 176.870 -0.073 0.000 1.127 112 L CA 0.785 55.597 54.840 -0.047 0.000 0.884 112 L CB -0.381 41.686 42.059 0.014 0.000 1.065 112 L HN 0.141 nan 8.230 nan 0.000 0.457 113 D N 1.461 121.822 120.400 -0.065 0.000 2.716 113 D HA -0.200 4.433 4.640 -0.012 0.000 0.239 113 D C -0.297 175.985 176.300 -0.029 0.000 1.125 113 D CA 0.760 54.731 54.000 -0.048 0.000 0.681 113 D CB -0.860 39.904 40.800 -0.060 0.000 1.070 113 D HN 0.541 nan 8.370 nan 0.000 0.432 114 I N -4.112 116.441 120.570 -0.029 0.000 3.174 114 I HA 0.626 4.788 4.170 -0.012 0.000 0.313 114 I C 0.022 176.127 176.117 -0.020 0.000 1.155 114 I CA -1.121 60.171 61.300 -0.013 0.000 0.977 114 I CB 1.926 39.925 38.000 -0.002 0.000 1.248 114 I HN -0.010 nan 8.210 nan 0.000 0.453 115 S N 1.156 116.854 115.700 -0.004 0.000 2.584 115 S HA 0.279 4.742 4.470 -0.012 0.000 0.273 115 S C 0.933 175.477 174.600 -0.094 0.000 1.311 115 S CA -0.523 57.651 58.200 -0.042 0.000 1.034 115 S CB 1.446 64.659 63.200 0.022 0.000 0.939 115 S HN 0.514 nan 8.310 nan 0.000 0.513 116 V N 4.733 124.483 119.914 -0.274 0.000 2.688 116 V HA -0.125 3.987 4.120 -0.012 0.000 0.256 116 V C 2.550 178.593 176.094 -0.084 0.000 1.084 116 V CA 2.199 64.396 62.300 -0.171 0.000 1.103 116 V CB -1.027 30.614 31.823 -0.303 0.000 0.688 116 V HN 0.928 nan 8.190 nan 0.000 0.480 117 S N -0.069 115.524 115.700 -0.178 0.000 2.359 117 S HA -0.225 4.238 4.470 -0.012 0.000 0.224 117 S C 1.628 176.306 174.600 0.129 0.000 1.035 117 S CA 1.671 59.929 58.200 0.096 0.000 1.018 117 S CB -0.373 62.961 63.200 0.224 0.000 0.876 117 S HN 0.646 nan 8.310 nan 0.000 0.448 118 D N -0.376 120.099 120.400 0.125 0.000 2.378 118 D HA 0.042 4.674 4.640 -0.012 0.000 0.227 118 D C 0.873 177.331 176.300 0.263 0.000 1.012 118 D CA 0.381 54.474 54.000 0.155 0.000 0.905 118 D CB -0.079 40.792 40.800 0.118 0.000 0.895 118 D HN 0.439 nan 8.370 nan 0.000 0.532 119 F N -0.000 119.987 119.950 0.063 0.000 2.678 119 F HA 0.194 4.715 4.527 -0.011 0.000 0.305 119 F C 1.315 177.192 175.800 0.129 0.000 1.090 119 F CA -0.029 58.028 58.000 0.096 0.000 1.272 119 F CB 0.579 39.635 39.000 0.094 0.000 1.060 119 F HN -0.176 nan 8.300 nan 0.000 0.576 120 L N -0.591 120.719 121.223 0.145 0.000 2.906 120 L HA 0.416 4.748 4.340 -0.012 0.000 0.255 120 L C 1.233 178.160 176.870 0.094 0.000 1.166 120 L CA 0.662 55.545 54.840 0.072 0.000 0.977 120 L CB 0.649 42.754 42.059 0.076 0.000 1.313 120 L HN 0.245 nan 8.230 nan 0.000 0.549 121 G N -0.664 108.197 108.800 0.102 0.000 2.192 121 G HA2 0.008 3.961 3.960 -0.012 0.000 0.193 121 G HA3 0.008 3.961 3.960 -0.012 0.000 0.193 121 G C 0.593 175.545 174.900 0.087 0.000 0.999 121 G CA -0.274 44.883 45.100 0.096 0.000 0.659 121 G HN 0.750 nan 8.290 nan 0.000 0.503 122 G N -0.436 108.424 108.800 0.099 0.000 2.545 122 G HA2 0.202 4.155 3.960 -0.012 0.000 0.216 122 G HA3 0.202 4.155 3.960 -0.012 0.000 0.216 122 G C -0.528 174.424 174.900 0.087 0.000 1.314 122 G CA 0.071 45.224 45.100 0.090 0.000 0.906 122 G HN 0.944 nan 8.290 nan 0.000 0.563 123 R N -0.748 119.794 120.500 0.069 0.000 2.637 123 R HA 0.647 4.980 4.340 -0.012 0.000 0.291 123 R C 0.638 176.962 176.300 0.040 0.000 0.963 123 R CA -0.392 55.743 56.100 0.059 0.000 0.901 123 R CB 1.571 31.903 30.300 0.054 0.000 1.160 123 R HN 0.511 nan 8.270 nan 0.000 0.457 124 V N 1.539 121.473 119.914 0.034 0.000 3.455 124 V HA 0.073 4.185 4.120 -0.012 0.000 0.250 124 V C 0.341 176.441 176.094 0.011 0.000 1.230 124 V CA 1.002 63.315 62.300 0.023 0.000 1.105 124 V CB 0.119 31.958 31.823 0.026 0.000 0.850 124 V HN 0.721 nan 8.190 nan 0.000 0.461 125 K N -1.177 119.228 120.400 0.007 0.000 2.578 125 K HA 0.486 4.799 4.320 -0.012 0.000 0.287 125 K C -0.528 176.058 176.600 -0.023 0.000 1.010 125 K CA -0.719 55.560 56.287 -0.014 0.000 0.889 125 K CB 1.445 33.934 32.500 -0.018 0.000 1.514 125 K HN -0.284 nan 8.250 nan 0.000 0.424 126 E N 0.501 120.666 120.200 -0.057 0.000 2.460 126 E HA 0.084 4.427 4.350 -0.012 0.000 0.200 126 E C -0.540 175.970 176.600 -0.150 0.000 1.011 126 E CA 0.522 56.886 56.400 -0.059 0.000 0.912 126 E CB 0.560 30.246 29.700 -0.024 0.000 0.953 126 E HN 0.583 nan 8.360 nan 0.000 0.494 127 K N 0.502 120.769 120.400 -0.223 0.000 2.556 127 K HA 0.586 4.899 4.320 -0.012 0.000 0.274 127 K C -0.633 175.909 176.600 -0.096 0.000 0.966 127 K CA -0.894 55.195 56.287 -0.329 0.000 0.865 127 K CB 1.758 33.748 32.500 -0.850 0.000 1.444 127 K HN -0.044 nan 8.250 nan 0.000 0.433 128 I N -1.527 119.042 120.570 -0.003 0.000 2.582 128 I HA 0.512 4.674 4.170 -0.012 0.000 0.292 128 I C -0.921 175.252 176.117 0.094 0.000 1.066 128 I CA -1.092 60.256 61.300 0.081 0.000 1.053 128 I CB 2.074 40.096 38.000 0.037 0.000 1.241 128 I HN 0.543 nan 8.210 nan 0.000 0.421 129 K N 5.078 125.476 120.400 -0.003 0.000 2.412 129 K HA 0.435 4.747 4.320 -0.012 0.000 0.281 129 K C -0.497 176.030 176.600 -0.121 0.000 1.027 129 K CA -0.047 56.041 56.287 -0.332 0.000 0.989 129 K CB 0.755 33.019 32.500 -0.393 0.000 0.935 129 K HN 0.635 nan 8.250 nan 0.000 0.475 130 V N 1.104 120.965 119.914 -0.088 0.000 3.156 130 V HA 0.754 4.866 4.120 -0.012 0.000 0.311 130 V C -0.704 175.389 176.094 -0.003 0.000 1.208 130 V CA -0.887 61.428 62.300 0.025 0.000 1.063 130 V CB 1.325 33.253 31.823 0.175 0.000 1.098 130 V HN 1.011 nan 8.190 nan 0.000 0.452 131 C N -0.028 119.259 119.300 -0.022 0.000 2.802 131 C HA 0.807 5.259 4.460 -0.012 0.000 0.307 131 C C -0.763 174.121 174.990 -0.176 0.000 1.222 131 C CA -0.822 58.137 59.018 -0.097 0.000 1.580 131 C CB 0.770 28.456 27.740 -0.091 0.000 2.119 131 C HN 1.104 nan 8.230 nan 0.000 0.479 132 Y N 3.929 123.948 120.300 -0.469 0.000 2.308 132 Y HA 0.627 5.170 4.550 -0.012 0.000 0.329 132 Y C -2.107 173.673 175.900 -0.201 0.000 1.111 132 Y CA -1.832 55.969 58.100 -0.499 0.000 1.179 132 Y CB 1.537 39.517 38.460 -0.799 0.000 1.201 132 Y HN 0.644 nan 8.280 nan 0.000 0.483 133 P HA 0.220 nan 4.420 nan 0.000 0.284 133 P C -1.189 175.864 177.300 -0.411 0.000 1.253 133 P CA -0.205 62.609 63.100 -0.476 0.000 0.800 133 P CB 1.908 33.182 31.700 -0.710 0.000 0.961 134 I N 3.831 124.201 120.570 -0.333 0.000 2.390 134 I HA 0.293 4.455 4.170 -0.012 0.000 0.283 134 I C 0.186 176.087 176.117 -0.360 0.000 1.016 134 I CA -0.749 60.384 61.300 -0.278 0.000 1.151 134 I CB -0.016 37.817 38.000 -0.279 0.000 1.293 134 I HN 0.172 nan 8.210 nan 0.000 0.458 135 F N 4.900 124.813 119.950 -0.061 0.000 2.496 135 F HA 0.279 4.798 4.527 -0.012 0.000 0.344 135 F C 1.321 176.992 175.800 -0.216 0.000 1.155 135 F CA -0.438 57.514 58.000 -0.079 0.000 1.302 135 F CB 0.362 39.243 39.000 -0.198 0.000 1.159 135 F HN 0.418 nan 8.300 nan 0.000 0.595 136 R N 0.946 121.466 120.500 0.033 0.000 2.640 136 R HA 0.104 4.437 4.340 -0.012 0.000 0.270 136 R C -1.377 174.838 176.300 -0.142 0.000 1.024 136 R CA -0.363 55.715 56.100 -0.036 0.000 1.085 136 R CB -0.113 30.203 30.300 0.026 0.000 0.963 136 R HN 0.556 nan 8.270 nan 0.000 0.426 137 H N 1.764 120.766 119.070 -0.114 0.000 2.580 137 H HA 0.241 4.790 4.556 -0.013 0.000 0.322 137 H C 0.387 175.615 175.328 -0.167 0.000 1.082 137 H CA -0.663 55.326 56.048 -0.099 0.000 1.383 137 H CB 1.508 31.213 29.762 -0.095 0.000 1.450 137 H HN 0.566 nan 8.280 nan 0.000 0.505 138 R N 2.000 122.414 120.500 -0.143 0.000 2.307 138 R HA 0.194 4.527 4.340 -0.012 0.000 0.200 138 R C -0.609 175.133 176.300 -0.930 0.000 0.893 138 R CA 0.295 56.056 56.100 -0.565 0.000 1.042 138 R CB 0.657 30.501 30.300 -0.760 0.000 1.059 138 R HN 0.357 nan 8.270 nan 0.000 0.530 139 F N -1.707 118.258 119.950 0.025 0.000 2.588 139 F HA 0.277 4.797 4.527 -0.012 0.000 0.310 139 F C 1.149 176.982 175.800 0.055 0.000 1.082 139 F CA -0.910 57.105 58.000 0.025 0.000 0.929 139 F CB 1.896 40.903 39.000 0.011 0.000 1.254 139 F HN -0.317 nan 8.300 nan 0.000 0.455 140 S N 0.202 116.021 115.700 0.199 0.000 2.419 140 S HA -0.151 4.311 4.470 -0.012 0.000 0.235 140 S C 1.679 176.367 174.600 0.146 0.000 1.019 140 S CA 1.450 59.725 58.200 0.124 0.000 0.982 140 S CB -0.288 62.957 63.200 0.076 0.000 0.789 140 S HN 0.723 nan 8.310 nan 0.000 0.490 141 E N 1.401 121.701 120.200 0.167 0.000 2.478 141 E HA -0.102 4.240 4.350 -0.012 0.000 0.198 141 E C 0.887 177.568 176.600 0.135 0.000 1.046 141 E CA 0.571 57.041 56.400 0.117 0.000 0.870 141 E CB -0.312 29.426 29.700 0.062 0.000 0.818 141 E HN 0.621 nan 8.360 nan 0.000 0.527 142 E N 0.737 121.059 120.200 0.205 0.000 2.447 142 E HA 0.016 4.359 4.350 -0.012 0.000 0.195 142 E C 1.951 178.711 176.600 0.266 0.000 1.028 142 E CA 0.086 56.600 56.400 0.190 0.000 0.876 142 E CB 0.333 30.133 29.700 0.166 0.000 0.885 142 E HN 0.024 nan 8.360 nan 0.000 0.500 143 V N 1.444 121.558 119.914 0.333 0.000 2.233 143 V HA -0.282 3.830 4.120 -0.012 0.000 0.247 143 V C 2.265 178.519 176.094 0.267 0.000 1.050 143 V CA 2.044 64.555 62.300 0.350 0.000 1.010 143 V CB -0.394 31.530 31.823 0.169 0.000 0.637 143 V HN 0.175 nan 8.190 nan 0.000 0.444 144 E N 0.281 120.578 120.200 0.161 0.000 2.086 144 E HA -0.243 4.100 4.350 -0.012 0.000 0.200 144 E C 2.508 179.184 176.600 0.126 0.000 1.012 144 E CA 1.899 58.370 56.400 0.117 0.000 0.812 144 E CB -0.670 29.076 29.700 0.076 0.000 0.743 144 E HN 0.484 nan 8.360 nan 0.000 0.453 145 S N -0.423 115.348 115.700 0.118 0.000 2.359 145 S HA -0.182 4.280 4.470 -0.012 0.000 0.224 145 S C 1.701 176.372 174.600 0.119 0.000 1.035 145 S CA 1.763 60.022 58.200 0.099 0.000 1.018 145 S CB -0.451 62.795 63.200 0.076 0.000 0.876 145 S HN 0.404 nan 8.310 nan 0.000 0.448 146 N N 0.365 119.158 118.700 0.155 0.000 2.381 146 N HA 0.055 4.788 4.740 -0.012 0.000 0.182 146 N C 1.639 177.311 175.510 0.270 0.000 1.025 146 N CA 0.815 53.967 53.050 0.171 0.000 0.888 146 N CB -0.138 38.407 38.487 0.097 0.000 0.965 146 N HN 0.360 nan 8.380 nan 0.000 0.438 147 L N 0.575 121.962 121.223 0.273 0.000 2.156 147 L HA -0.123 4.210 4.340 -0.012 0.000 0.208 147 L C 1.481 178.438 176.870 0.144 0.000 1.095 147 L CA 0.856 55.818 54.840 0.202 0.000 0.770 147 L CB -0.208 41.942 42.059 0.151 0.000 0.914 147 L HN 0.183 nan 8.230 nan 0.000 0.439 148 D N -0.371 120.099 120.400 0.117 0.000 2.144 148 D HA -0.141 4.492 4.640 -0.012 0.000 0.200 148 D C 2.292 178.625 176.300 0.056 0.000 0.978 148 D CA 1.092 55.145 54.000 0.087 0.000 0.833 148 D CB -0.046 40.794 40.800 0.068 0.000 0.961 148 D HN 0.132 nan 8.370 nan 0.000 0.470 149 V N 0.966 120.909 119.914 0.048 0.000 2.295 149 V HA -0.219 3.894 4.120 -0.012 0.000 0.246 149 V C 2.740 178.802 176.094 -0.053 0.000 1.049 149 V CA 1.085 63.389 62.300 0.007 0.000 1.024 149 V CB -0.639 31.225 31.823 0.067 0.000 0.648 149 V HN 0.039 nan 8.190 nan 0.000 0.447 150 V N 0.003 119.831 119.914 -0.143 0.000 2.233 150 V HA -0.329 3.783 4.120 -0.012 0.000 0.247 150 V C 2.583 178.522 176.094 -0.258 0.000 1.050 150 V CA 2.627 64.640 62.300 -0.479 0.000 1.010 150 V CB -0.795 30.573 31.823 -0.757 0.000 0.637 150 V HN 0.477 nan 8.190 nan 0.000 0.444 151 R N -0.379 120.084 120.500 -0.061 0.000 2.096 151 R HA -0.271 4.062 4.340 -0.012 0.000 0.240 151 R C 2.485 178.848 176.300 0.105 0.000 1.139 151 R CA 2.376 58.584 56.100 0.181 0.000 0.952 151 R CB -0.347 30.149 30.300 0.327 0.000 0.854 151 R HN 0.674 nan 8.270 nan 0.000 0.436 152 Q N -0.110 119.722 119.800 0.054 0.000 2.046 152 Q HA -0.168 4.165 4.340 -0.012 0.000 0.200 152 Q C 1.488 177.500 176.000 0.019 0.000 0.975 152 Q CA 1.440 57.259 55.803 0.027 0.000 0.836 152 Q CB 0.156 28.887 28.738 -0.011 0.000 0.896 152 Q HN 0.134 nan 8.270 nan 0.000 0.428 153 K N 0.624 121.019 120.400 -0.007 0.000 2.097 153 K HA -0.125 4.188 4.320 -0.012 0.000 0.205 153 K C 2.109 178.812 176.600 0.172 0.000 1.050 153 K CA 0.582 56.872 56.287 0.005 0.000 0.938 153 K CB -0.631 31.703 32.500 -0.275 0.000 0.718 153 K HN 0.253 nan 8.250 nan 0.000 0.442 154 L N 2.104 123.454 121.223 0.212 0.000 2.042 154 L HA -0.161 4.171 4.340 -0.012 0.000 0.210 154 L C 2.227 179.162 176.870 0.109 0.000 1.076 154 L CA 1.935 56.879 54.840 0.174 0.000 0.749 154 L CB -0.574 41.544 42.059 0.099 0.000 0.893 154 L HN 0.289 nan 8.230 nan 0.000 0.432 155 E N -0.934 119.326 120.200 0.101 0.000 2.153 155 E HA -0.259 4.083 4.350 -0.012 0.000 0.194 155 E C 1.975 178.609 176.600 0.057 0.000 0.988 155 E CA 1.192 57.639 56.400 0.078 0.000 0.811 155 E CB -0.095 29.650 29.700 0.074 0.000 0.746 155 E HN 0.722 nan 8.360 nan 0.000 0.466 156 Q N -1.379 118.463 119.800 0.069 0.000 2.444 156 Q HA 0.097 4.429 4.340 -0.012 0.000 0.206 156 Q C 1.003 176.991 176.000 -0.020 0.000 0.948 156 Q CA 0.489 56.327 55.803 0.058 0.000 0.946 156 Q CB 0.885 29.693 28.738 0.118 0.000 1.027 156 Q HN 0.479 nan 8.270 nan 0.000 0.513 157 G N -0.033 108.741 108.800 -0.042 0.000 2.336 157 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.194 157 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.194 157 G C -0.220 174.510 174.900 -0.282 0.000 0.999 157 G CA -0.765 44.233 45.100 -0.170 0.000 0.669 157 G HN 0.231 nan 8.290 nan 0.000 0.482 158 F N 3.246 123.124 119.950 -0.121 0.000 2.434 158 F HA 0.386 4.905 4.527 -0.013 0.000 0.358 158 F C 1.295 176.914 175.800 -0.303 0.000 1.136 158 F CA -0.052 57.782 58.000 -0.278 0.000 1.157 158 F CB 1.036 39.752 39.000 -0.474 0.000 1.167 158 F HN 0.182 nan 8.300 nan 0.000 0.539 159 D N 1.164 121.511 120.400 -0.088 0.000 2.369 159 D HA 0.055 4.687 4.640 -0.012 0.000 0.211 159 D C -0.012 176.290 176.300 0.003 0.000 1.077 159 D CA 0.461 54.465 54.000 0.006 0.000 0.842 159 D CB 0.161 40.971 40.800 0.016 0.000 0.947 159 D HN 0.174 nan 8.370 nan 0.000 0.509 160 V N 0.800 120.607 119.914 -0.178 0.000 2.540 160 V HA 0.498 4.611 4.120 -0.012 0.000 0.302 160 V C -0.741 175.162 176.094 -0.319 0.000 1.035 160 V CA -0.768 61.471 62.300 -0.102 0.000 0.873 160 V CB 1.453 33.222 31.823 -0.090 0.000 0.992 160 V HN -0.067 nan 8.190 nan 0.000 0.428 161 F N 2.633 122.588 119.950 0.008 0.000 2.764 161 F HA 0.856 5.376 4.527 -0.012 0.000 0.347 161 F C 0.210 175.980 175.800 -0.050 0.000 1.151 161 F CA -1.136 56.864 58.000 0.001 0.000 1.021 161 F CB 1.897 40.918 39.000 0.035 0.000 1.438 161 F HN 0.487 nan 8.300 nan 0.000 0.516 162 R N 0.607 121.176 120.500 0.116 0.000 2.698 162 R HA 0.804 5.137 4.340 -0.012 0.000 0.275 162 R C -2.408 173.822 176.300 -0.117 0.000 1.001 162 R CA -0.962 55.104 56.100 -0.056 0.000 0.896 162 R CB 2.092 32.274 30.300 -0.197 0.000 1.218 162 R HN 0.579 nan 8.270 nan 0.000 0.462 163 L N 2.062 123.227 121.223 -0.098 0.000 2.362 163 L HA 0.490 4.822 4.340 -0.012 0.000 0.275 163 L C -1.570 175.154 176.870 -0.243 0.000 0.998 163 L CA -0.723 54.035 54.840 -0.137 0.000 0.820 163 L CB 1.532 43.600 42.059 0.015 0.000 1.270 163 L HN 0.614 nan 8.230 nan 0.000 0.415 164 Y N 4.764 124.959 120.300 -0.175 0.000 2.336 164 Y HA 0.531 5.074 4.550 -0.012 0.000 0.335 164 Y C 0.489 176.270 175.900 -0.197 0.000 1.046 164 Y CA 0.119 58.124 58.100 -0.157 0.000 1.198 164 Y CB 1.223 39.621 38.460 -0.103 0.000 1.182 164 Y HN 0.535 nan 8.280 nan 0.000 0.502 165 V N -0.241 119.562 119.914 -0.185 0.000 3.119 165 V HA 0.995 5.107 4.120 -0.012 0.000 0.311 165 V C 0.500 176.432 176.094 -0.270 0.000 1.259 165 V CA -0.266 61.852 62.300 -0.303 0.000 1.067 165 V CB 1.518 33.007 31.823 -0.556 0.000 1.123 165 V HN 0.862 nan 8.190 nan 0.000 0.463 166 G N 0.139 108.853 108.800 -0.145 0.000 2.352 166 G HA2 -0.204 3.749 3.960 -0.012 0.000 0.204 166 G HA3 -0.204 3.749 3.960 -0.012 0.000 0.204 166 G C 0.722 175.678 174.900 0.095 0.000 1.004 166 G CA 0.426 45.597 45.100 0.118 0.000 0.648 166 G HN 0.794 nan 8.290 nan 0.000 0.491 167 K N -0.228 120.182 120.400 0.017 0.000 2.211 167 K HA 0.125 4.437 4.320 -0.012 0.000 0.201 167 K C 0.555 177.113 176.600 -0.070 0.000 1.052 167 K CA 0.748 57.021 56.287 -0.023 0.000 0.973 167 K CB 0.186 32.639 32.500 -0.079 0.000 0.766 167 K HN 0.209 nan 8.250 nan 0.000 0.466 168 N N 0.910 119.563 118.700 -0.078 0.000 2.675 168 N HA 0.117 4.850 4.740 -0.012 0.000 0.254 168 N C 0.348 175.819 175.510 -0.065 0.000 1.224 168 N CA -0.043 52.953 53.050 -0.089 0.000 0.777 168 N CB 0.658 39.058 38.487 -0.145 0.000 1.256 168 N HN -0.037 nan 8.380 nan 0.000 0.531 169 L N 0.524 121.727 121.223 -0.034 0.000 2.189 169 L HA -0.167 4.165 4.340 -0.012 0.000 0.214 169 L C 1.253 178.096 176.870 -0.045 0.000 1.097 169 L CA 1.064 55.886 54.840 -0.029 0.000 0.764 169 L CB -0.017 42.049 42.059 0.011 0.000 0.900 169 L HN 0.375 nan 8.230 nan 0.000 0.436 170 D N 0.206 120.581 120.400 -0.041 0.000 2.097 170 D HA -0.124 4.509 4.640 -0.012 0.000 0.197 170 D C 2.266 178.524 176.300 -0.070 0.000 0.984 170 D CA 1.531 55.508 54.000 -0.038 0.000 0.826 170 D CB 0.019 40.805 40.800 -0.023 0.000 0.973 170 D HN 0.317 nan 8.370 nan 0.000 0.460 171 A N 1.282 124.051 122.820 -0.085 0.000 1.930 171 A HA -0.166 4.146 4.320 -0.012 0.000 0.217 171 A C 1.801 179.232 177.584 -0.255 0.000 1.175 171 A CA 1.476 53.433 52.037 -0.133 0.000 0.627 171 A CB -0.288 18.667 19.000 -0.074 0.000 0.815 171 A HN 0.020 nan 8.150 nan 0.000 0.443 172 D N -0.371 119.905 120.400 -0.207 0.000 2.087 172 D HA -0.192 4.440 4.640 -0.012 0.000 0.192 172 D C 1.853 178.017 176.300 -0.227 0.000 0.993 172 D CA 1.725 55.582 54.000 -0.238 0.000 0.828 172 D CB -0.524 40.150 40.800 -0.211 0.000 0.968 172 D HN 0.692 nan 8.370 nan 0.000 0.448 173 E N 0.585 120.676 120.200 -0.182 0.000 2.118 173 E HA -0.212 4.131 4.350 -0.012 0.000 0.195 173 E C 1.961 178.388 176.600 -0.289 0.000 0.992 173 E CA 1.051 57.337 56.400 -0.190 0.000 0.804 173 E CB 0.087 29.785 29.700 -0.004 0.000 0.741 173 E HN 0.286 nan 8.360 nan 0.000 0.458 174 E N -0.481 119.605 120.200 -0.190 0.000 2.051 174 E HA -0.213 4.130 4.350 -0.012 0.000 0.192 174 E C 1.873 178.344 176.600 -0.215 0.000 0.991 174 E CA 1.158 57.457 56.400 -0.169 0.000 0.799 174 E CB -0.236 29.400 29.700 -0.106 0.000 0.748 174 E HN 0.331 nan 8.360 nan 0.000 0.449 175 F N 1.479 121.199 119.950 -0.383 0.000 2.069 175 F HA -0.215 4.304 4.527 -0.013 0.000 0.298 175 F C 2.003 177.612 175.800 -0.320 0.000 1.113 175 F CA 1.561 59.348 58.000 -0.356 0.000 1.214 175 F CB -0.420 38.264 39.000 -0.527 0.000 0.978 175 F HN -0.007 nan 8.300 nan 0.000 0.474 176 L N -0.434 120.531 121.223 -0.430 0.000 2.043 176 L HA -0.282 4.050 4.340 -0.012 0.000 0.212 176 L C 2.816 179.239 176.870 -0.744 0.000 1.075 176 L CA 1.703 56.183 54.840 -0.600 0.000 0.752 176 L CB -1.123 40.562 42.059 -0.623 0.000 0.891 176 L HN 0.315 nan 8.230 nan 0.000 0.432 177 S N -0.478 114.710 115.700 -0.853 0.000 2.356 177 S HA -0.166 4.297 4.470 -0.012 0.000 0.223 177 S C 2.229 176.662 174.600 -0.278 0.000 1.032 177 S CA 1.032 58.917 58.200 -0.525 0.000 1.005 177 S CB -0.075 62.944 63.200 -0.302 0.000 0.867 177 S HN 0.273 nan 8.310 nan 0.000 0.449 178 R N 0.670 120.989 120.500 -0.303 0.000 2.096 178 R HA 0.004 4.336 4.340 -0.012 0.000 0.235 178 R C 2.315 178.481 176.300 -0.224 0.000 1.127 178 R CA 1.147 57.111 56.100 -0.227 0.000 0.968 178 R CB -1.480 28.697 30.300 -0.204 0.000 0.861 178 R HN 0.418 nan 8.270 nan 0.000 0.440 179 V N 1.476 121.172 119.914 -0.363 0.000 2.244 179 V HA -0.246 3.866 4.120 -0.012 0.000 0.244 179 V C 2.605 178.699 176.094 0.001 0.000 1.042 179 V CA 1.889 64.078 62.300 -0.185 0.000 1.006 179 V CB -0.507 31.028 31.823 -0.481 0.000 0.641 179 V HN 0.316 nan 8.190 nan 0.000 0.446 180 K N 0.198 120.557 120.400 -0.068 0.000 2.044 180 K HA -0.324 3.989 4.320 -0.012 0.000 0.210 180 K C 2.176 178.784 176.600 0.013 0.000 1.049 180 K CA 2.359 58.661 56.287 0.025 0.000 0.927 180 K CB -0.221 32.327 32.500 0.080 0.000 0.713 180 K HN 0.525 nan 8.250 nan 0.000 0.443 181 E N 0.928 121.108 120.200 -0.034 0.000 2.070 181 E HA -0.262 4.081 4.350 -0.012 0.000 0.197 181 E C 1.842 178.376 176.600 -0.110 0.000 1.004 181 E CA 2.193 58.558 56.400 -0.057 0.000 0.805 181 E CB -0.124 29.530 29.700 -0.077 0.000 0.744 181 E HN 0.496 nan 8.360 nan 0.000 0.451 182 E N -1.908 118.180 120.200 -0.186 0.000 2.140 182 E HA -0.032 4.310 4.350 -0.012 0.000 0.191 182 E C 1.189 177.454 176.600 -0.559 0.000 0.973 182 E CA 0.650 56.793 56.400 -0.428 0.000 0.829 182 E CB -0.003 29.288 29.700 -0.682 0.000 0.781 182 E HN 0.403 nan 8.360 nan 0.000 0.466 183 F N -0.244 119.667 119.950 -0.066 0.000 2.704 183 F HA 0.339 4.859 4.527 -0.012 0.000 0.304 183 F C 1.479 177.270 175.800 -0.016 0.000 1.094 183 F CA 0.235 58.213 58.000 -0.037 0.000 1.275 183 F CB 0.527 39.501 39.000 -0.043 0.000 1.073 183 F HN 0.166 nan 8.300 nan 0.000 0.586 184 G N 1.419 110.291 108.800 0.121 0.000 2.622 184 G HA2 -0.417 3.535 3.960 -0.012 0.000 0.307 184 G HA3 -0.417 3.535 3.960 -0.012 0.000 0.307 184 G C 1.203 176.168 174.900 0.108 0.000 1.226 184 G CA 0.829 45.981 45.100 0.087 0.000 0.997 184 G HN 0.543 nan 8.290 nan 0.000 0.551 185 S N 0.363 116.117 115.700 0.090 0.000 2.631 185 S HA 0.195 4.657 4.470 -0.012 0.000 0.217 185 S C 1.892 176.548 174.600 0.095 0.000 0.958 185 S CA 0.978 59.228 58.200 0.084 0.000 0.920 185 S CB 0.194 63.433 63.200 0.065 0.000 0.776 185 S HN 0.705 nan 8.310 nan 0.000 0.517 186 R N 1.089 121.664 120.500 0.126 0.000 2.115 186 R HA 0.069 4.402 4.340 -0.012 0.000 0.230 186 R C 0.856 177.225 176.300 0.115 0.000 1.111 186 R CA 1.185 57.365 56.100 0.134 0.000 0.976 186 R CB -0.380 30.038 30.300 0.197 0.000 0.870 186 R HN 0.562 nan 8.270 nan 0.000 0.445 187 V N -1.397 118.579 119.914 0.104 0.000 2.667 187 V HA 0.543 4.655 4.120 -0.012 0.000 0.308 187 V C -0.474 175.680 176.094 0.099 0.000 1.048 187 V CA -1.145 61.202 62.300 0.079 0.000 0.928 187 V CB 2.201 33.956 31.823 -0.113 0.000 1.004 187 V HN 0.022 nan 8.190 nan 0.000 0.444 188 R N 3.281 123.870 120.500 0.148 0.000 2.740 188 R HA 0.727 5.059 4.340 -0.012 0.000 0.282 188 R C -1.193 175.206 176.300 0.166 0.000 0.969 188 R CA -0.794 55.374 56.100 0.114 0.000 0.918 188 R CB 2.458 32.800 30.300 0.068 0.000 1.175 188 R HN 0.807 nan 8.270 nan 0.000 0.464 189 I N 3.757 124.390 120.570 0.106 0.000 2.464 189 I HA 0.111 4.274 4.170 -0.012 0.000 0.277 189 I C 0.859 176.949 176.117 -0.045 0.000 1.040 189 I CA -0.441 60.925 61.300 0.110 0.000 1.153 189 I CB 1.524 39.641 38.000 0.194 0.000 1.274 189 I HN 0.592 nan 8.210 nan 0.000 0.469 190 K N 3.515 123.886 120.400 -0.047 0.000 2.442 190 K HA 0.039 4.352 4.320 -0.012 0.000 0.198 190 K C 0.404 176.879 176.600 -0.208 0.000 1.042 190 K CA 0.466 56.691 56.287 -0.104 0.000 0.958 190 K CB 0.113 32.582 32.500 -0.050 0.000 0.766 190 K HN 0.535 nan 8.250 nan 0.000 0.474 191 S N -1.091 114.447 115.700 -0.270 0.000 2.565 191 S HA 0.378 4.841 4.470 -0.012 0.000 0.274 191 S C -1.760 172.679 174.600 -0.268 0.000 1.144 191 S CA -1.178 56.813 58.200 -0.348 0.000 0.849 191 S CB 0.408 63.475 63.200 -0.222 0.000 1.103 191 S HN 0.076 nan 8.310 nan 0.000 0.455 192 Y N 1.415 121.610 120.300 -0.175 0.000 2.334 192 Y HA 0.578 5.121 4.550 -0.012 0.000 0.336 192 Y C 0.034 175.766 175.900 -0.280 0.000 0.960 192 Y CA -1.312 56.636 58.100 -0.253 0.000 1.164 192 Y CB 1.190 39.510 38.460 -0.233 0.000 1.155 192 Y HN 0.760 nan 8.280 nan 0.000 0.478 193 D N 2.703 122.977 120.400 -0.211 0.000 2.280 193 D HA 0.193 4.826 4.640 -0.012 0.000 0.236 193 D C -0.146 176.073 176.300 -0.135 0.000 1.082 193 D CA -0.223 53.680 54.000 -0.161 0.000 0.834 193 D CB 0.756 41.363 40.800 -0.320 0.000 1.100 193 D HN 0.409 nan 8.370 nan 0.000 0.486 194 F N 1.198 121.171 119.950 0.039 0.000 2.754 194 F HA 0.008 4.527 4.527 -0.013 0.000 0.297 194 F C 1.713 177.544 175.800 0.052 0.000 1.122 194 F CA -0.116 57.917 58.000 0.055 0.000 1.400 194 F CB 0.147 39.170 39.000 0.038 0.000 1.117 194 F HN 0.330 nan 8.300 nan 0.000 0.587 195 S N 0.756 116.536 115.700 0.133 0.000 3.581 195 S HA -0.284 4.178 4.470 -0.012 0.000 0.354 195 S C 0.028 174.658 174.600 0.049 0.000 1.059 195 S CA 0.812 59.047 58.200 0.059 0.000 1.060 195 S CB -2.174 61.169 63.200 0.240 0.000 0.908 195 S HN 0.690 nan 8.310 nan 0.000 0.475 196 H N -3.243 115.966 119.070 0.231 0.000 3.010 196 H HA -0.193 4.355 4.556 -0.013 0.000 0.272 196 H C 1.000 176.420 175.328 0.153 0.000 1.151 196 H CA 1.396 57.543 56.048 0.166 0.000 1.159 196 H CB -2.082 27.752 29.762 0.120 0.000 1.295 196 H HN 0.536 nan 8.280 nan 0.000 0.344 197 L N -0.080 121.295 121.223 0.254 0.000 2.376 197 L HA 0.061 4.393 4.340 -0.012 0.000 0.219 197 L C 1.237 178.201 176.870 0.157 0.000 1.133 197 L CA 0.863 55.827 54.840 0.207 0.000 0.816 197 L CB 0.142 42.330 42.059 0.215 0.000 0.933 197 L HN 0.057 nan 8.230 nan 0.000 0.449 198 L N -1.010 120.293 121.223 0.134 0.000 2.354 198 L HA 0.321 4.653 4.340 -0.012 0.000 0.269 198 L C -0.352 176.535 176.870 0.028 0.000 1.005 198 L CA -0.691 54.180 54.840 0.051 0.000 0.819 198 L CB 1.749 43.797 42.059 -0.018 0.000 1.311 198 L HN -0.032 nan 8.230 nan 0.000 0.423 199 N N 1.355 120.055 118.700 0.001 0.000 2.482 199 N HA -0.001 4.732 4.740 -0.012 0.000 0.260 199 N C 0.959 176.461 175.510 -0.013 0.000 1.236 199 N CA -0.343 52.707 53.050 0.000 0.000 0.938 199 N CB 0.871 39.317 38.487 -0.068 0.000 1.128 199 N HN 0.738 nan 8.380 nan 0.000 0.448 200 W N 2.721 123.996 121.300 -0.042 0.000 2.321 200 W HA -0.210 4.443 4.660 -0.011 0.000 0.306 200 W C 0.766 177.262 176.519 -0.040 0.000 1.217 200 W CA 0.865 58.173 57.345 -0.061 0.000 1.257 200 W CB -0.456 28.974 29.460 -0.050 0.000 1.145 200 W HN 0.490 nan 8.180 nan 0.000 0.509 201 K N 0.593 120.507 120.400 -0.811 0.000 2.211 201 K HA -0.139 4.174 4.320 -0.012 0.000 0.203 201 K C 1.665 178.125 176.600 -0.235 0.000 1.050 201 K CA 1.753 57.630 56.287 -0.684 0.000 0.945 201 K CB -0.250 31.704 32.500 -0.910 0.000 0.732 201 K HN 0.161 nan 8.250 nan 0.000 0.451 202 D N 0.337 120.614 120.400 -0.205 0.000 2.149 202 D HA -0.093 4.539 4.640 -0.012 0.000 0.201 202 D C 1.822 178.053 176.300 -0.115 0.000 0.972 202 D CA 0.899 54.825 54.000 -0.123 0.000 0.835 202 D CB 0.124 40.866 40.800 -0.097 0.000 0.966 202 D HN 0.159 nan 8.370 nan 0.000 0.476 203 A N 1.100 123.818 122.820 -0.170 0.000 1.902 203 A HA -0.237 4.076 4.320 -0.012 0.000 0.217 203 A C 2.031 179.533 177.584 -0.137 0.000 1.181 203 A CA 1.701 53.505 52.037 -0.388 0.000 0.623 203 A CB -0.870 17.858 19.000 -0.455 0.000 0.818 203 A HN 0.225 nan 8.150 nan 0.000 0.443 204 H N 0.358 119.386 119.070 -0.070 0.000 2.319 204 H HA -0.094 4.454 4.556 -0.012 0.000 0.299 204 H C 2.205 177.542 175.328 0.015 0.000 1.092 204 H CA 2.180 58.243 56.048 0.025 0.000 1.302 204 H CB -0.107 29.715 29.762 0.100 0.000 1.373 204 H HN 0.423 nan 8.280 nan 0.000 0.497 205 R N -0.113 120.327 120.500 -0.101 0.000 2.075 205 R HA -0.007 4.326 4.340 -0.012 0.000 0.232 205 R C 2.549 178.820 176.300 -0.048 0.000 1.126 205 R CA 1.005 57.019 56.100 -0.144 0.000 0.963 205 R CB -0.586 29.659 30.300 -0.092 0.000 0.858 205 R HN 0.405 nan 8.270 nan 0.000 0.435 206 A N 1.744 124.573 122.820 0.014 0.000 1.873 206 A HA -0.108 4.205 4.320 -0.012 0.000 0.215 206 A C 2.269 179.974 177.584 0.202 0.000 1.186 206 A CA 1.068 53.185 52.037 0.133 0.000 0.616 206 A CB -0.504 18.653 19.000 0.262 0.000 0.823 206 A HN 0.150 nan 8.150 nan 0.000 0.442 207 I N -0.569 120.122 120.570 0.202 0.000 2.208 207 I HA -0.301 3.861 4.170 -0.012 0.000 0.245 207 I C 2.576 178.801 176.117 0.180 0.000 1.097 207 I CA 1.911 63.369 61.300 0.264 0.000 1.363 207 I CB -0.280 37.868 38.000 0.245 0.000 1.051 207 I HN 0.365 nan 8.210 nan 0.000 0.413 208 K N 1.227 121.672 120.400 0.074 0.000 2.063 208 K HA -0.222 4.091 4.320 -0.012 0.000 0.208 208 K C 2.295 178.921 176.600 0.043 0.000 1.048 208 K CA 1.753 58.055 56.287 0.025 0.000 0.928 208 K CB -0.029 32.399 32.500 -0.121 0.000 0.713 208 K HN 0.401 nan 8.250 nan 0.000 0.442 209 R N -0.042 120.484 120.500 0.042 0.000 2.127 209 R HA 0.013 4.346 4.340 -0.012 0.000 0.217 209 R C 2.174 178.520 176.300 0.076 0.000 1.074 209 R CA 0.633 56.757 56.100 0.040 0.000 0.991 209 R CB -0.402 29.916 30.300 0.031 0.000 0.895 209 R HN 0.126 nan 8.270 nan 0.000 0.450 210 L N 2.075 123.359 121.223 0.102 0.000 2.109 210 L HA -0.037 4.296 4.340 -0.012 0.000 0.207 210 L C 1.876 178.867 176.870 0.202 0.000 1.086 210 L CA 1.594 56.485 54.840 0.085 0.000 0.760 210 L CB -0.502 41.501 42.059 -0.093 0.000 0.910 210 L HN 0.382 nan 8.230 nan 0.000 0.437 211 T N -3.729 110.952 114.554 0.212 0.000 3.400 211 T HA -0.015 4.328 4.350 -0.012 0.000 0.254 211 T C 1.467 176.243 174.700 0.126 0.000 1.153 211 T CA 0.088 62.314 62.100 0.209 0.000 1.012 211 T CB -0.177 68.812 68.868 0.202 0.000 0.994 211 T HN 0.088 nan 8.240 nan 0.000 0.555 212 K N 0.511 120.911 120.400 0.000 0.000 2.296 212 K HA 0.091 4.403 4.320 -0.012 0.000 0.200 212 K C -0.469 175.915 176.600 -0.359 0.000 1.048 212 K CA 0.532 56.678 56.287 -0.236 0.000 0.966 212 K CB 0.050 32.281 32.500 -0.449 0.000 0.754 212 K HN 0.579 nan 8.250 nan 0.000 0.466 213 Y N 0.862 121.213 120.300 0.086 0.000 2.417 213 Y HA 0.192 4.734 4.550 -0.013 0.000 0.336 213 Y C -0.158 175.824 175.900 0.137 0.000 0.961 213 Y CA -1.364 56.789 58.100 0.090 0.000 1.215 213 Y CB 1.058 39.556 38.460 0.062 0.000 1.120 213 Y HN -0.158 nan 8.280 nan 0.000 0.499 214 D N 4.564 125.085 120.400 0.202 0.000 2.462 214 D HA 0.230 4.863 4.640 -0.012 0.000 0.249 214 D C -1.095 175.276 176.300 0.118 0.000 1.117 214 D CA -0.367 53.716 54.000 0.138 0.000 0.900 214 D CB 0.826 41.719 40.800 0.156 0.000 1.039 214 D HN 0.422 nan 8.370 nan 0.000 0.516 215 L N 2.797 124.085 121.223 0.109 0.000 2.865 215 L HA 0.389 4.722 4.340 -0.012 0.000 0.233 215 L C 1.464 178.365 176.870 0.052 0.000 1.320 215 L CA -0.191 54.702 54.840 0.089 0.000 1.225 215 L CB 0.536 42.654 42.059 0.098 0.000 1.542 215 L HN 0.620 nan 8.230 nan 0.000 0.432 216 G N 0.343 109.170 108.800 0.046 0.000 2.212 216 G HA2 -0.276 3.676 3.960 -0.012 0.000 0.255 216 G HA3 -0.276 3.676 3.960 -0.012 0.000 0.255 216 G C -0.011 174.883 174.900 -0.011 0.000 1.062 216 G CA -0.202 44.917 45.100 0.033 0.000 0.815 216 G HN 0.362 nan 8.290 nan 0.000 0.497 217 L N -0.058 121.128 121.223 -0.061 0.000 2.499 217 L HA 0.423 4.755 4.340 -0.012 0.000 0.273 217 L C 1.210 178.036 176.870 -0.072 0.000 1.195 217 L CA 1.177 55.886 54.840 -0.218 0.000 0.882 217 L CB 0.446 42.217 42.059 -0.480 0.000 1.133 217 L HN 0.388 nan 8.230 nan 0.000 0.483 218 E N 4.948 125.096 120.200 -0.087 0.000 2.330 218 E HA 0.185 4.528 4.350 -0.012 0.000 0.200 218 E C -0.252 176.352 176.600 0.006 0.000 0.922 218 E CA 0.563 56.990 56.400 0.046 0.000 0.935 218 E CB 0.395 30.152 29.700 0.096 0.000 0.917 218 E HN 0.761 nan 8.360 nan 0.000 0.491 219 M N -0.840 118.689 119.600 -0.118 0.000 2.732 219 M HA 0.407 4.879 4.480 -0.012 0.000 0.272 219 M C -1.892 174.315 176.300 -0.155 0.000 1.203 219 M CA -0.882 54.348 55.300 -0.117 0.000 0.841 219 M CB 1.861 34.358 32.600 -0.172 0.000 1.685 219 M HN -0.305 nan 8.290 nan 0.000 0.492 220 I N 1.528 122.058 120.570 -0.066 0.000 2.406 220 I HA 0.489 4.651 4.170 -0.012 0.000 0.290 220 I C -0.682 175.440 176.117 0.009 0.000 0.999 220 I CA -0.003 61.310 61.300 0.022 0.000 1.124 220 I CB 1.578 39.660 38.000 0.137 0.000 1.289 220 I HN 0.846 nan 8.210 nan 0.000 0.441 221 E N 3.446 123.659 120.200 0.021 0.000 2.179 221 E HA 0.390 4.733 4.350 -0.012 0.000 0.275 221 E C -0.131 176.479 176.600 0.017 0.000 0.945 221 E CA -0.342 56.030 56.400 -0.047 0.000 0.792 221 E CB 1.047 30.666 29.700 -0.135 0.000 1.125 221 E HN 0.580 nan 8.360 nan 0.000 0.397 222 S N 3.407 119.064 115.700 -0.070 0.000 3.559 222 S HA -0.104 4.359 4.470 -0.012 0.000 0.369 222 S C -1.899 172.718 174.600 0.029 0.000 0.987 222 S CA 0.615 58.748 58.200 -0.112 0.000 1.187 222 S CB -0.868 62.011 63.200 -0.534 0.000 0.914 222 S HN 0.616 nan 8.310 nan 0.000 0.480 223 P HA 0.373 nan 4.420 nan 0.000 0.256 223 P C 0.154 177.437 177.300 -0.028 0.000 1.335 223 P CA 0.587 63.653 63.100 -0.057 0.000 0.808 223 P CB -0.073 31.577 31.700 -0.083 0.000 1.305 224 A N -0.296 122.581 122.820 0.094 0.000 2.566 224 A HA 0.732 5.045 4.320 -0.012 0.000 0.292 224 A C -3.060 174.661 177.584 0.227 0.000 1.112 224 A CA -2.132 49.993 52.037 0.148 0.000 0.707 224 A CB 0.625 19.707 19.000 0.138 0.000 1.302 224 A HN -0.201 nan 8.150 nan 0.000 0.409 225 P HA 0.149 nan 4.420 nan 0.000 0.270 225 P C -0.510 176.859 177.300 0.116 0.000 1.227 225 P CA -0.081 63.112 63.100 0.155 0.000 0.788 225 P CB 0.328 32.078 31.700 0.082 0.000 0.926 226 R N 2.755 123.238 120.500 -0.029 0.000 2.502 226 R HA -0.008 4.325 4.340 -0.012 0.000 0.292 226 R C 0.533 176.836 176.300 0.005 0.000 0.998 226 R CA 0.507 56.534 56.100 -0.121 0.000 1.056 226 R CB -0.572 29.492 30.300 -0.394 0.000 0.939 226 R HN 0.557 nan 8.270 nan 0.000 0.411 227 N N 1.038 119.814 118.700 0.127 0.000 2.828 227 N HA -0.211 4.522 4.740 -0.012 0.000 0.248 227 N C -0.660 174.319 175.510 -0.884 0.000 1.044 227 N CA 1.243 54.090 53.050 -0.337 0.000 0.851 227 N CB -0.792 37.584 38.487 -0.184 0.000 1.136 227 N HN 0.644 nan 8.380 nan 0.000 0.572 228 D N 0.465 120.640 120.400 -0.375 0.000 2.619 228 D HA 0.176 4.809 4.640 -0.012 0.000 0.224 228 D C 1.070 177.267 176.300 -0.171 0.000 1.133 228 D CA -0.511 53.329 54.000 -0.266 0.000 1.017 228 D CB -0.502 40.277 40.800 -0.036 0.000 1.077 228 D HN 0.061 nan 8.370 nan 0.000 0.503 229 F N 0.599 120.559 119.950 0.016 0.000 2.126 229 F HA -0.086 4.434 4.527 -0.011 0.000 0.299 229 F C 2.141 177.922 175.800 -0.032 0.000 1.096 229 F CA 0.767 58.754 58.000 -0.022 0.000 1.255 229 F CB -0.928 38.055 39.000 -0.027 0.000 0.997 229 F HN 0.287 nan 8.300 nan 0.000 0.479 230 D N -0.089 120.375 120.400 0.107 0.000 2.144 230 D HA -0.071 4.561 4.640 -0.012 0.000 0.200 230 D C 2.526 178.750 176.300 -0.127 0.000 0.978 230 D CA 1.414 55.433 54.000 0.030 0.000 0.833 230 D CB -0.583 40.232 40.800 0.025 0.000 0.961 230 D HN 0.190 nan 8.370 nan 0.000 0.470 231 G N 0.236 108.945 108.800 -0.151 0.000 2.422 231 G HA2 -0.188 3.765 3.960 -0.012 0.000 0.218 231 G HA3 -0.188 3.765 3.960 -0.012 0.000 0.218 231 G C 1.726 176.412 174.900 -0.356 0.000 1.146 231 G CA 0.553 45.419 45.100 -0.390 0.000 0.769 231 G HN 0.332 nan 8.290 nan 0.000 0.547 232 L N -1.051 120.103 121.223 -0.114 0.000 2.046 232 L HA -0.067 4.266 4.340 -0.012 0.000 0.208 232 L C 2.563 179.359 176.870 -0.123 0.000 1.077 232 L CA 1.180 55.973 54.840 -0.078 0.000 0.747 232 L CB -0.487 41.572 42.059 0.000 0.000 0.896 232 L HN 0.267 nan 8.230 nan 0.000 0.432 233 Y N 0.915 121.088 120.300 -0.213 0.000 2.114 233 Y HA -0.290 4.252 4.550 -0.013 0.000 0.284 233 Y C 2.811 178.521 175.900 -0.316 0.000 1.143 233 Y CA 1.562 59.535 58.100 -0.211 0.000 1.135 233 Y CB -0.266 38.099 38.460 -0.159 0.000 0.980 233 Y HN 0.148 nan 8.280 nan 0.000 0.499 234 Q N -0.217 119.228 119.800 -0.592 0.000 2.112 234 Q HA -0.201 4.132 4.340 -0.012 0.000 0.206 234 Q C 2.353 177.894 176.000 -0.766 0.000 0.987 234 Q CA 1.620 56.905 55.803 -0.862 0.000 0.858 234 Q CB -0.989 26.876 28.738 -1.455 0.000 0.905 234 Q HN 0.502 nan 8.270 nan 0.000 0.420 235 L N 0.853 121.689 121.223 -0.645 0.000 2.141 235 L HA -0.081 4.251 4.340 -0.012 0.000 0.209 235 L C 2.415 179.134 176.870 -0.252 0.000 1.094 235 L CA 1.521 56.167 54.840 -0.322 0.000 0.763 235 L CB -0.431 41.554 42.059 -0.123 0.000 0.908 235 L HN 0.112 nan 8.230 nan 0.000 0.437 236 R N -1.244 119.087 120.500 -0.282 0.000 2.152 236 R HA -0.138 4.194 4.340 -0.012 0.000 0.232 236 R C 1.867 178.013 176.300 -0.257 0.000 1.117 236 R CA 1.119 57.090 56.100 -0.216 0.000 0.981 236 R CB -0.092 30.097 30.300 -0.186 0.000 0.870 236 R HN 0.295 nan 8.270 nan 0.000 0.451 237 L N 0.501 121.486 121.223 -0.396 0.000 2.341 237 L HA 0.049 4.382 4.340 -0.012 0.000 0.214 237 L C 1.525 178.254 176.870 -0.234 0.000 1.115 237 L CA 1.574 56.202 54.840 -0.354 0.000 0.820 237 L CB 0.097 41.852 42.059 -0.506 0.000 0.944 237 L HN 0.006 nan 8.230 nan 0.000 0.452 238 K N -1.831 118.425 120.400 -0.241 0.000 2.361 238 K HA 0.173 4.486 4.320 -0.012 0.000 0.194 238 K C 0.034 176.602 176.600 -0.053 0.000 1.032 238 K CA 0.184 56.359 56.287 -0.186 0.000 1.048 238 K CB 0.463 32.717 32.500 -0.410 0.000 0.842 238 K HN 0.181 nan 8.250 nan 0.000 0.526 239 T N 0.584 115.117 114.554 -0.036 0.000 2.855 239 T HA 0.157 4.500 4.350 -0.012 0.000 0.281 239 T C 0.009 174.706 174.700 -0.005 0.000 1.007 239 T CA -0.742 61.394 62.100 0.061 0.000 1.009 239 T CB 1.871 70.818 68.868 0.131 0.000 0.983 239 T HN -0.123 nan 8.240 nan 0.000 0.455 240 D N 0.140 120.506 120.400 -0.056 0.000 2.213 240 D HA 0.052 4.684 4.640 -0.012 0.000 0.205 240 D C 0.165 176.351 176.300 -0.191 0.000 0.961 240 D CA 0.890 54.783 54.000 -0.177 0.000 0.853 240 D CB -0.058 40.558 40.800 -0.307 0.000 0.967 240 D HN 0.516 nan 8.370 nan 0.000 0.496 241 Y N 0.706 121.014 120.300 0.013 0.000 2.480 241 Y HA 0.200 4.743 4.550 -0.012 0.000 0.338 241 Y C -1.699 174.191 175.900 -0.018 0.000 1.220 241 Y CA -1.880 56.221 58.100 0.002 0.000 1.430 241 Y CB -0.276 38.190 38.460 0.009 0.000 1.311 241 Y HN -0.136 nan 8.280 nan 0.000 0.575 242 P HA 0.038 nan 4.420 nan 0.000 0.269 242 P C -0.810 176.487 177.300 -0.006 0.000 1.209 242 P CA 0.140 63.255 63.100 0.025 0.000 0.776 242 P CB 0.526 32.216 31.700 -0.016 0.000 0.876 243 I N 2.009 122.549 120.570 -0.050 0.000 2.339 243 I HA 0.224 4.387 4.170 -0.012 0.000 0.290 243 I C 0.592 176.619 176.117 -0.150 0.000 0.994 243 I CA -0.276 60.979 61.300 -0.075 0.000 1.191 243 I CB 0.828 38.784 38.000 -0.074 0.000 1.343 243 I HN 0.347 nan 8.210 nan 0.000 0.458 244 S N 5.221 120.817 115.700 -0.173 0.000 2.578 244 S HA 0.836 5.298 4.470 -0.012 0.000 0.301 244 S C -0.640 173.789 174.600 -0.286 0.000 1.091 244 S CA -0.611 57.437 58.200 -0.254 0.000 1.032 244 S CB 3.074 66.119 63.200 -0.257 0.000 1.064 244 S HN 0.557 nan 8.310 nan 0.000 0.508 245 E N 0.124 120.094 120.200 -0.384 0.000 2.392 245 E HA 0.329 4.672 4.350 -0.012 0.000 0.279 245 E C -1.519 174.801 176.600 -0.466 0.000 0.964 245 E CA -0.580 55.589 56.400 -0.385 0.000 0.777 245 E CB 1.099 30.601 29.700 -0.329 0.000 1.249 245 E HN 0.782 nan 8.360 nan 0.000 0.449 246 H N 1.198 120.066 119.070 -0.338 0.000 2.707 246 H HA 0.295 4.844 4.556 -0.012 0.000 0.359 246 H C -0.331 174.692 175.328 -0.508 0.000 1.113 246 H CA -0.094 55.761 56.048 -0.322 0.000 1.422 246 H CB 1.121 30.654 29.762 -0.383 0.000 1.443 246 H HN 0.130 nan 8.280 nan 0.000 0.591 247 V N 4.668 124.531 119.914 -0.085 0.000 2.318 247 V HA -0.029 4.083 4.120 -0.012 0.000 0.271 247 V C -0.026 176.110 176.094 0.071 0.000 1.030 247 V CA -0.298 61.929 62.300 -0.120 0.000 0.844 247 V CB 0.197 32.087 31.823 0.111 0.000 1.015 247 V HN 0.863 nan 8.190 nan 0.000 0.460 248 W N 3.799 125.181 121.300 0.136 0.000 3.008 248 W HA 0.584 5.238 4.660 -0.010 0.000 0.355 248 W C 0.470 177.055 176.519 0.109 0.000 1.095 248 W CA -0.220 57.208 57.345 0.138 0.000 1.738 248 W CB -0.231 29.262 29.460 0.054 0.000 1.091 248 W HN 0.550 nan 8.180 nan 0.000 0.574 249 S N -1.216 114.637 115.700 0.256 0.000 2.565 249 S HA 0.314 4.777 4.470 -0.012 0.000 0.274 249 S C -0.044 174.706 174.600 0.249 0.000 1.144 249 S CA -0.650 57.671 58.200 0.201 0.000 0.849 249 S CB 0.096 63.469 63.200 0.289 0.000 1.103 249 S HN -0.111 nan 8.310 nan 0.000 0.455 250 F N 1.697 121.698 119.950 0.085 0.000 2.134 250 F HA 0.111 4.632 4.527 -0.010 0.000 0.299 250 F C 2.496 178.307 175.800 0.018 0.000 1.097 250 F CA 1.425 59.449 58.000 0.039 0.000 1.264 250 F CB -1.002 38.021 39.000 0.038 0.000 1.001 250 F HN 0.719 nan 8.300 nan 0.000 0.479 251 K N 0.848 121.394 120.400 0.243 0.000 2.032 251 K HA -0.216 4.097 4.320 -0.012 0.000 0.209 251 K C 2.131 178.770 176.600 0.065 0.000 1.048 251 K CA 1.578 57.949 56.287 0.140 0.000 0.927 251 K CB -0.716 31.877 32.500 0.154 0.000 0.712 251 K HN 0.303 nan 8.250 nan 0.000 0.441 252 Q N 0.339 120.205 119.800 0.111 0.000 2.084 252 Q HA -0.249 4.084 4.340 -0.012 0.000 0.202 252 Q C 2.181 178.076 176.000 -0.174 0.000 0.978 252 Q CA 1.910 57.726 55.803 0.021 0.000 0.844 252 Q CB -0.101 28.671 28.738 0.057 0.000 0.898 252 Q HN 0.628 nan 8.270 nan 0.000 0.426 253 Q N -0.011 119.761 119.800 -0.047 0.000 2.119 253 Q HA -0.212 4.120 4.340 -0.012 0.000 0.201 253 Q C 2.175 178.157 176.000 -0.030 0.000 0.972 253 Q CA 1.432 57.248 55.803 0.022 0.000 0.847 253 Q CB -0.047 28.753 28.738 0.104 0.000 0.903 253 Q HN 0.468 nan 8.270 nan 0.000 0.433 254 Q N -0.161 119.598 119.800 -0.067 0.000 2.061 254 Q HA -0.219 4.114 4.340 -0.012 0.000 0.204 254 Q C 1.639 177.532 176.000 -0.178 0.000 0.984 254 Q CA 1.506 57.249 55.803 -0.100 0.000 0.846 254 Q CB 0.095 28.795 28.738 -0.064 0.000 0.902 254 Q HN 0.375 nan 8.270 nan 0.000 0.421 255 E N 0.228 120.232 120.200 -0.327 0.000 2.106 255 E HA -0.153 4.189 4.350 -0.012 0.000 0.192 255 E C 1.972 178.221 176.600 -0.584 0.000 0.984 255 E CA 1.112 57.175 56.400 -0.562 0.000 0.806 255 E CB -0.231 28.820 29.700 -1.081 0.000 0.750 255 E HN 0.520 nan 8.360 nan 0.000 0.458 256 M N -0.104 119.187 119.600 -0.515 0.000 2.254 256 M HA -0.051 4.422 4.480 -0.012 0.000 0.265 256 M C 2.261 178.545 176.300 -0.028 0.000 1.066 256 M CA 0.935 56.078 55.300 -0.261 0.000 1.123 256 M CB -0.126 32.339 32.600 -0.226 0.000 1.388 256 M HN 0.049 nan 8.290 nan 0.000 0.425 257 I N 0.082 120.675 120.570 0.038 0.000 2.193 257 I HA -0.275 3.887 4.170 -0.012 0.000 0.240 257 I C 2.208 178.300 176.117 -0.042 0.000 1.084 257 I CA 1.330 62.663 61.300 0.054 0.000 1.365 257 I CB -0.346 37.629 38.000 -0.043 0.000 1.064 257 I HN 0.215 nan 8.210 nan 0.000 0.410 258 K N 0.498 120.841 120.400 -0.097 0.000 2.113 258 K HA -0.197 4.116 4.320 -0.012 0.000 0.208 258 K C 1.999 178.521 176.600 -0.130 0.000 1.047 258 K CA 1.133 57.356 56.287 -0.107 0.000 0.928 258 K CB -0.045 32.386 32.500 -0.115 0.000 0.716 258 K HN 0.017 nan 8.250 nan 0.000 0.446 259 K N 0.764 121.072 120.400 -0.154 0.000 2.426 259 K HA -0.044 4.268 4.320 -0.012 0.000 0.193 259 K C -0.450 176.019 176.600 -0.219 0.000 1.028 259 K CA 0.423 56.578 56.287 -0.221 0.000 1.047 259 K CB 0.114 32.510 32.500 -0.173 0.000 0.821 259 K HN 0.070 nan 8.250 nan 0.000 0.513 260 D N -0.344 120.012 120.400 -0.073 0.000 2.751 260 D HA -0.208 4.425 4.640 -0.012 0.000 0.233 260 D C 0.597 176.973 176.300 0.127 0.000 1.149 260 D CA 0.853 54.875 54.000 0.036 0.000 0.682 260 D CB -0.973 39.852 40.800 0.042 0.000 1.068 260 D HN 0.300 nan 8.370 nan 0.000 0.429 261 A N -0.381 122.479 122.820 0.067 0.000 2.067 261 A HA 0.148 4.460 4.320 -0.012 0.000 0.219 261 A C 1.358 178.945 177.584 0.004 0.000 1.158 261 A CA 1.303 53.400 52.037 0.100 0.000 0.661 261 A CB -0.094 18.940 19.000 0.057 0.000 0.801 261 A HN 0.631 nan 8.150 nan 0.000 0.452 262 I N -6.945 113.577 120.570 -0.080 0.000 3.264 262 I HA 0.501 4.663 4.170 -0.012 0.000 0.315 262 I C -0.572 175.495 176.117 -0.084 0.000 1.154 262 I CA -0.877 60.324 61.300 -0.164 0.000 0.962 262 I CB 1.335 39.095 38.000 -0.400 0.000 1.265 262 I HN -0.159 nan 8.210 nan 0.000 0.463 263 D N 1.233 121.576 120.400 -0.094 0.000 2.394 263 D HA 0.356 4.989 4.640 -0.012 0.000 0.226 263 D C 0.317 176.622 176.300 0.008 0.000 0.990 263 D CA 1.168 55.158 54.000 -0.015 0.000 0.902 263 D CB 1.397 42.180 40.800 -0.029 0.000 1.038 263 D HN 0.355 nan 8.370 nan 0.000 0.499 264 I N 1.002 121.510 120.570 -0.103 0.000 2.447 264 I HA 0.232 4.394 4.170 -0.012 0.000 0.287 264 I C -0.922 175.114 176.117 -0.135 0.000 1.023 264 I CA -0.709 60.547 61.300 -0.073 0.000 1.083 264 I CB 1.911 39.775 38.000 -0.227 0.000 1.245 264 I HN -0.301 nan 8.210 nan 0.000 0.434 265 F N 4.499 124.386 119.950 -0.104 0.000 2.390 265 F HA 0.218 4.739 4.527 -0.010 0.000 0.361 265 F C 0.845 176.590 175.800 -0.092 0.000 1.124 265 F CA -0.330 57.608 58.000 -0.104 0.000 1.149 265 F CB 0.580 39.535 39.000 -0.074 0.000 1.160 265 F HN 0.477 nan 8.300 nan 0.000 0.501 266 N N 5.388 124.054 118.700 -0.057 0.000 2.439 266 N HA 0.356 5.088 4.740 -0.012 0.000 0.243 266 N C -0.950 174.625 175.510 0.108 0.000 1.088 266 N CA -0.248 52.775 53.050 -0.045 0.000 0.940 266 N CB 0.417 38.720 38.487 -0.307 0.000 1.180 266 N HN 0.496 nan 8.380 nan 0.000 0.505 267 I N 1.954 122.621 120.570 0.162 0.000 2.377 267 I HA 0.266 4.429 4.170 -0.012 0.000 0.293 267 I C -0.128 176.128 176.117 0.232 0.000 0.987 267 I CA -0.615 60.809 61.300 0.206 0.000 1.185 267 I CB 1.759 39.850 38.000 0.151 0.000 1.341 267 I HN 0.384 nan 8.210 nan 0.000 0.455 268 S N 6.514 122.395 115.700 0.301 0.000 2.614 268 S HA 0.430 4.893 4.470 -0.012 0.000 0.275 268 S C -2.098 172.602 174.600 0.167 0.000 1.161 268 S CA -1.292 57.057 58.200 0.248 0.000 0.969 268 S CB 1.856 65.275 63.200 0.366 0.000 1.059 268 S HN 0.272 nan 8.310 nan 0.000 0.482 269 P HA -0.167 nan 4.420 nan 0.000 0.217 269 P C 1.573 178.867 177.300 -0.010 0.000 1.158 269 P CA 1.020 64.134 63.100 0.023 0.000 0.887 269 P CB 0.087 31.776 31.700 -0.018 0.000 0.792 270 V N -1.603 118.223 119.914 -0.146 0.000 2.392 270 V HA -0.244 3.868 4.120 -0.012 0.000 0.249 270 V C 1.781 177.812 176.094 -0.106 0.000 1.059 270 V CA 1.920 64.066 62.300 -0.257 0.000 1.051 270 V CB -1.071 30.391 31.823 -0.602 0.000 0.658 270 V HN -0.055 nan 8.190 nan 0.000 0.455 271 F N -1.056 119.026 119.950 0.219 0.000 2.664 271 F HA 0.243 4.762 4.527 -0.013 0.000 0.296 271 F C 1.644 177.579 175.800 0.225 0.000 1.125 271 F CA 0.685 58.855 58.000 0.283 0.000 1.444 271 F CB -0.165 39.046 39.000 0.352 0.000 1.114 271 F HN 0.190 nan 8.300 nan 0.000 0.576 272 I N -0.939 119.814 120.570 0.304 0.000 4.082 272 I HA 0.388 4.551 4.170 -0.012 0.000 0.337 272 I C 1.447 177.606 176.117 0.069 0.000 1.352 272 I CA 0.441 61.856 61.300 0.192 0.000 1.097 272 I CB -0.087 38.047 38.000 0.222 0.000 1.048 272 I HN 0.146 nan 8.210 nan 0.000 0.393 273 G N 0.047 108.891 108.800 0.074 0.000 2.154 273 G HA2 0.191 4.144 3.960 -0.012 0.000 0.186 273 G HA3 0.191 4.144 3.960 -0.012 0.000 0.186 273 G C 0.713 175.627 174.900 0.024 0.000 1.000 273 G CA -0.286 44.830 45.100 0.026 0.000 0.664 273 G HN 1.284 nan 8.290 nan 0.000 0.513 274 G N -1.688 107.129 108.800 0.028 0.000 2.343 274 G HA2 0.229 4.182 3.960 -0.012 0.000 0.465 274 G HA3 0.229 4.182 3.960 -0.012 0.000 0.465 274 G C 0.658 175.554 174.900 -0.007 0.000 1.282 274 G CA -0.105 45.002 45.100 0.011 0.000 0.996 274 G HN 0.939 nan 8.290 nan 0.000 0.521 275 L N -0.018 121.160 121.223 -0.074 0.000 2.046 275 L HA -0.043 4.289 4.340 -0.012 0.000 0.208 275 L C 3.250 180.063 176.870 -0.096 0.000 1.077 275 L CA 2.237 56.967 54.840 -0.184 0.000 0.747 275 L CB -0.819 40.895 42.059 -0.574 0.000 0.896 275 L HN 0.737 nan 8.230 nan 0.000 0.432 276 T N -0.925 113.653 114.554 0.041 0.000 2.708 276 T HA -0.168 4.174 4.350 -0.012 0.000 0.266 276 T C 2.158 176.895 174.700 0.061 0.000 1.037 276 T CA 1.792 63.943 62.100 0.085 0.000 1.146 276 T CB -0.136 68.818 68.868 0.142 0.000 0.865 276 T HN 0.259 nan 8.240 nan 0.000 0.435 277 S N 1.221 116.986 115.700 0.108 0.000 2.383 277 S HA 0.030 4.493 4.470 -0.012 0.000 0.227 277 S C 2.556 177.270 174.600 0.190 0.000 1.026 277 S CA 0.846 59.180 58.200 0.223 0.000 0.981 277 S CB -0.485 62.797 63.200 0.137 0.000 0.818 277 S HN 0.574 nan 8.310 nan 0.000 0.472 278 A N 1.868 124.734 122.820 0.076 0.000 1.902 278 A HA -0.098 4.214 4.320 -0.012 0.000 0.217 278 A C 2.053 179.589 177.584 -0.080 0.000 1.181 278 A CA 1.285 53.345 52.037 0.039 0.000 0.623 278 A CB -0.375 18.635 19.000 0.017 0.000 0.818 278 A HN 0.382 nan 8.150 nan 0.000 0.443 279 K N -0.180 120.105 120.400 -0.191 0.000 2.097 279 K HA -0.134 4.179 4.320 -0.012 0.000 0.206 279 K C 2.043 178.249 176.600 -0.658 0.000 1.049 279 K CA 1.542 57.524 56.287 -0.508 0.000 0.933 279 K CB -0.163 32.009 32.500 -0.547 0.000 0.717 279 K HN 0.456 nan 8.250 nan 0.000 0.442 280 K N 0.462 120.672 120.400 -0.316 0.000 2.026 280 K HA -0.116 4.197 4.320 -0.012 0.000 0.208 280 K C 2.230 178.674 176.600 -0.260 0.000 1.048 280 K CA 1.330 57.458 56.287 -0.266 0.000 0.929 280 K CB -0.167 32.231 32.500 -0.170 0.000 0.713 280 K HN 0.095 nan 8.250 nan 0.000 0.439 281 A N 1.534 124.273 122.820 -0.135 0.000 1.902 281 A HA -0.135 4.177 4.320 -0.012 0.000 0.217 281 A C 2.383 179.908 177.584 -0.098 0.000 1.181 281 A CA 1.909 53.897 52.037 -0.081 0.000 0.623 281 A CB -0.768 18.299 19.000 0.112 0.000 0.818 281 A HN 0.347 nan 8.150 nan 0.000 0.443 282 A N -1.164 121.603 122.820 -0.089 0.000 1.877 282 A HA -0.099 4.214 4.320 -0.012 0.000 0.216 282 A C 2.108 179.736 177.584 0.074 0.000 1.186 282 A CA 1.661 53.679 52.037 -0.030 0.000 0.620 282 A CB -0.793 18.186 19.000 -0.035 0.000 0.822 282 A HN 0.557 nan 8.150 nan 0.000 0.443 283 Y N -0.272 119.970 120.300 -0.096 0.000 2.242 283 Y HA -0.011 4.534 4.550 -0.008 0.000 0.291 283 Y C 2.947 178.754 175.900 -0.154 0.000 1.137 283 Y CA 0.105 58.140 58.100 -0.108 0.000 1.181 283 Y CB -1.318 37.086 38.460 -0.094 0.000 0.989 283 Y HN 0.353 nan 8.280 nan 0.000 0.527 284 A N 0.174 122.967 122.820 -0.045 0.000 1.902 284 A HA -0.095 4.217 4.320 -0.012 0.000 0.217 284 A C 2.556 180.002 177.584 -0.230 0.000 1.181 284 A CA 1.913 53.854 52.037 -0.160 0.000 0.623 284 A CB -1.050 17.806 19.000 -0.240 0.000 0.818 284 A HN 0.351 nan 8.150 nan 0.000 0.443 285 A N -0.440 122.210 122.820 -0.282 0.000 1.902 285 A HA -0.174 4.139 4.320 -0.012 0.000 0.217 285 A C 2.038 179.489 177.584 -0.222 0.000 1.181 285 A CA 1.781 53.569 52.037 -0.415 0.000 0.623 285 A CB -0.518 18.238 19.000 -0.407 0.000 0.818 285 A HN 0.676 nan 8.150 nan 0.000 0.443 286 E N -0.178 119.959 120.200 -0.105 0.000 2.077 286 E HA -0.134 4.209 4.350 -0.012 0.000 0.193 286 E C 1.812 178.358 176.600 -0.090 0.000 0.989 286 E CA 1.429 57.788 56.400 -0.069 0.000 0.800 286 E CB -0.122 29.558 29.700 -0.034 0.000 0.746 286 E HN 0.299 nan 8.360 nan 0.000 0.452 287 V N 0.983 120.838 119.914 -0.098 0.000 2.490 287 V HA -0.214 3.898 4.120 -0.012 0.000 0.250 287 V C 2.102 178.135 176.094 -0.102 0.000 1.061 287 V CA 1.707 63.950 62.300 -0.096 0.000 1.064 287 V CB -0.410 31.356 31.823 -0.094 0.000 0.670 287 V HN 0.407 nan 8.190 nan 0.000 0.461 288 A N -1.497 121.241 122.820 -0.137 0.000 2.307 288 A HA 0.229 4.541 4.320 -0.012 0.000 0.218 288 A C 1.320 178.846 177.584 -0.097 0.000 1.228 288 A CA 0.711 52.670 52.037 -0.131 0.000 0.857 288 A CB -0.175 18.706 19.000 -0.197 0.000 0.897 288 A HN 0.503 nan 8.150 nan 0.000 0.495 289 S N -0.214 115.436 115.700 -0.083 0.000 3.641 289 S HA -0.113 4.350 4.470 -0.012 0.000 0.346 289 S C -0.028 174.555 174.600 -0.030 0.000 1.074 289 S CA 1.002 59.173 58.200 -0.048 0.000 1.026 289 S CB -1.047 62.135 63.200 -0.030 0.000 0.908 289 S HN 0.660 nan 8.310 nan 0.000 0.479 290 K N 1.663 122.025 120.400 -0.065 0.000 2.138 290 K HA 0.409 4.722 4.320 -0.012 0.000 0.263 290 K C 0.032 176.655 176.600 0.038 0.000 0.965 290 K CA -0.776 55.508 56.287 -0.005 0.000 0.868 290 K CB 0.711 33.143 32.500 -0.113 0.000 1.083 290 K HN 0.108 nan 8.250 nan 0.000 0.443 291 D N 0.853 121.324 120.400 0.118 0.000 2.357 291 D HA 0.227 4.860 4.640 -0.012 0.000 0.242 291 D C -0.233 176.155 176.300 0.146 0.000 1.153 291 D CA -0.087 53.992 54.000 0.132 0.000 0.918 291 D CB 1.065 41.967 40.800 0.169 0.000 1.181 291 D HN -0.019 nan 8.370 nan 0.000 0.435 292 V N 0.814 120.806 119.914 0.128 0.000 2.841 292 V HA 0.465 4.578 4.120 -0.012 0.000 0.310 292 V C -0.286 175.870 176.094 0.103 0.000 1.090 292 V CA -0.881 61.490 62.300 0.118 0.000 0.930 292 V CB 2.209 34.089 31.823 0.095 0.000 1.014 292 V HN 0.418 nan 8.190 nan 0.000 0.425 293 V N 2.046 122.003 119.914 0.072 0.000 2.735 293 V HA 0.700 4.812 4.120 -0.012 0.000 0.310 293 V C -0.748 175.391 176.094 0.076 0.000 1.061 293 V CA -1.033 61.303 62.300 0.062 0.000 0.913 293 V CB 1.821 33.646 31.823 0.003 0.000 1.005 293 V HN 0.689 nan 8.190 nan 0.000 0.428 294 L N 4.788 126.062 121.223 0.085 0.000 2.342 294 L HA 0.734 5.066 4.340 -0.012 0.000 0.285 294 L C 0.877 177.825 176.870 0.131 0.000 1.095 294 L CA 0.946 55.849 54.840 0.105 0.000 0.843 294 L CB 0.126 42.239 42.059 0.089 0.000 1.201 294 L HN 1.054 nan 8.230 nan 0.000 0.445 295 G N 2.854 111.769 108.800 0.192 0.000 2.516 295 G HA2 0.509 4.461 3.960 -0.012 0.000 0.276 295 G HA3 0.509 4.461 3.960 -0.012 0.000 0.276 295 G C -0.590 174.493 174.900 0.304 0.000 1.390 295 G CA 0.205 45.477 45.100 0.285 0.000 1.050 295 G HN 0.667 nan 8.290 nan 0.000 0.519 296 T N -3.721 111.082 114.554 0.415 0.000 2.775 296 T HA 0.433 4.776 4.350 -0.012 0.000 0.320 296 T C 0.014 174.953 174.700 0.400 0.000 1.597 296 T CA 0.425 62.703 62.100 0.296 0.000 1.022 296 T CB 1.440 70.419 68.868 0.185 0.000 1.485 296 T HN 0.598 nan 8.240 nan 0.000 0.494 297 T N 1.388 116.032 114.554 0.151 0.000 3.040 297 T HA 0.257 4.600 4.350 -0.012 0.000 0.266 297 T C -0.827 173.961 174.700 0.146 0.000 1.005 297 T CA 0.257 62.468 62.100 0.185 0.000 0.906 297 T CB -0.300 68.435 68.868 -0.221 0.000 1.082 297 T HN 0.657 nan 8.240 nan 0.000 0.531 298 Q N 2.452 122.329 119.800 0.127 0.000 2.306 298 Q HA -0.079 4.253 4.340 -0.012 0.000 0.322 298 Q C -0.664 175.513 176.000 0.294 0.000 1.249 298 Q CA 0.536 56.417 55.803 0.131 0.000 0.769 298 Q CB -1.260 27.488 28.738 0.016 0.000 0.970 298 Q HN 0.792 nan 8.270 nan 0.000 0.324 299 E N 1.660 121.984 120.200 0.205 0.000 2.243 299 E HA 0.671 5.014 4.350 -0.012 0.000 0.260 299 E C 0.584 177.224 176.600 0.066 0.000 0.985 299 E CA -0.889 55.582 56.400 0.118 0.000 0.858 299 E CB 1.294 30.987 29.700 -0.011 0.000 1.210 299 E HN 0.387 nan 8.360 nan 0.000 0.411 300 L N 0.383 121.465 121.223 -0.236 0.000 2.464 300 L HA 0.068 4.401 4.340 -0.012 0.000 0.224 300 L C 1.751 178.585 176.870 -0.061 0.000 1.219 300 L CA -0.361 54.337 54.840 -0.236 0.000 0.831 300 L CB -0.058 41.731 42.059 -0.450 0.000 1.284 300 L HN 0.552 nan 8.230 nan 0.000 0.522 301 S N -0.421 115.260 115.700 -0.032 0.000 2.399 301 S HA -0.123 4.339 4.470 -0.012 0.000 0.231 301 S C 1.760 176.362 174.600 0.004 0.000 1.022 301 S CA 0.753 58.963 58.200 0.016 0.000 0.983 301 S CB -0.091 63.127 63.200 0.029 0.000 0.803 301 S HN 0.439 nan 8.310 nan 0.000 0.480 302 V N 1.397 121.299 119.914 -0.022 0.000 2.270 302 V HA -0.127 3.986 4.120 -0.012 0.000 0.245 302 V C 2.632 178.727 176.094 0.002 0.000 1.043 302 V CA 2.009 64.307 62.300 -0.004 0.000 1.014 302 V CB -1.428 30.385 31.823 -0.017 0.000 0.645 302 V HN 0.568 nan 8.190 nan 0.000 0.447 303 G N -0.633 108.151 108.800 -0.026 0.000 2.408 303 G HA2 -0.205 3.748 3.960 -0.012 0.000 0.217 303 G HA3 -0.205 3.748 3.960 -0.012 0.000 0.217 303 G C 1.682 176.585 174.900 0.004 0.000 1.150 303 G CA 1.420 46.507 45.100 -0.022 0.000 0.776 303 G HN 0.470 nan 8.290 nan 0.000 0.542 304 T N 1.576 116.142 114.554 0.020 0.000 2.867 304 T HA 0.073 4.415 4.350 -0.012 0.000 0.268 304 T C 2.784 177.492 174.700 0.013 0.000 1.057 304 T CA 1.278 63.404 62.100 0.043 0.000 1.136 304 T CB -0.240 68.684 68.868 0.094 0.000 0.874 304 T HN 0.361 nan 8.240 nan 0.000 0.466 305 A N 1.541 124.369 122.820 0.014 0.000 1.902 305 A HA 0.175 4.488 4.320 -0.012 0.000 0.217 305 A C 2.657 180.283 177.584 0.070 0.000 1.181 305 A CA 1.756 53.794 52.037 0.001 0.000 0.623 305 A CB -1.132 17.905 19.000 0.062 0.000 0.818 305 A HN 0.495 nan 8.150 nan 0.000 0.443 306 A N 0.774 123.660 122.820 0.111 0.000 1.865 306 A HA -0.197 4.115 4.320 -0.012 0.000 0.217 306 A C 2.343 179.976 177.584 0.082 0.000 1.191 306 A CA 2.321 54.436 52.037 0.130 0.000 0.623 306 A CB -0.762 18.264 19.000 0.043 0.000 0.826 306 A HN 0.787 nan 8.150 nan 0.000 0.444 307 M N -1.302 118.318 119.600 0.034 0.000 2.229 307 M HA 0.061 4.534 4.480 -0.012 0.000 0.264 307 M C 2.164 178.475 176.300 0.019 0.000 1.063 307 M CA 1.676 56.992 55.300 0.026 0.000 1.114 307 M CB -0.753 31.865 32.600 0.031 0.000 1.387 307 M HN 0.252 nan 8.290 nan 0.000 0.420 308 A N 0.896 123.702 122.820 -0.024 0.000 1.877 308 A HA -0.186 4.126 4.320 -0.012 0.000 0.216 308 A C 1.749 179.279 177.584 -0.090 0.000 1.186 308 A CA 2.094 54.077 52.037 -0.090 0.000 0.620 308 A CB -1.385 17.503 19.000 -0.188 0.000 0.822 308 A HN 0.710 nan 8.150 nan 0.000 0.443 309 H N -0.923 118.156 119.070 0.014 0.000 2.321 309 H HA -0.083 4.465 4.556 -0.013 0.000 0.300 309 H C 2.091 177.431 175.328 0.019 0.000 1.087 309 H CA 1.515 57.577 56.048 0.023 0.000 1.319 309 H CB -0.088 29.693 29.762 0.031 0.000 1.379 309 H HN 0.335 nan 8.280 nan 0.000 0.501 310 L N 0.495 121.792 121.223 0.124 0.000 2.017 310 L HA -0.118 4.214 4.340 -0.012 0.000 0.208 310 L C 2.367 179.271 176.870 0.056 0.000 1.073 310 L CA 2.014 56.889 54.840 0.060 0.000 0.745 310 L CB -1.267 40.798 42.059 0.011 0.000 0.894 310 L HN 0.469 nan 8.230 nan 0.000 0.432 311 G N -0.532 108.296 108.800 0.046 0.000 2.469 311 G HA2 -0.302 3.650 3.960 -0.012 0.000 0.219 311 G HA3 -0.302 3.650 3.960 -0.012 0.000 0.219 311 G C 1.491 176.416 174.900 0.041 0.000 1.150 311 G CA 1.032 46.158 45.100 0.043 0.000 0.763 311 G HN 0.568 nan 8.290 nan 0.000 0.561 312 C N 1.405 120.726 119.300 0.034 0.000 2.539 312 C HA 0.219 4.672 4.460 -0.012 0.000 0.271 312 C C 2.966 177.988 174.990 0.053 0.000 1.412 312 C CA 0.779 59.816 59.018 0.031 0.000 1.729 312 C CB -1.097 26.652 27.740 0.015 0.000 1.739 312 C HN 0.590 nan 8.230 nan 0.000 0.570 313 S N -0.747 114.995 115.700 0.069 0.000 2.502 313 S HA 0.255 4.718 4.470 -0.012 0.000 0.215 313 S C 0.318 174.968 174.600 0.083 0.000 1.009 313 S CA -0.044 58.204 58.200 0.080 0.000 0.908 313 S CB -0.221 63.038 63.200 0.098 0.000 0.801 313 S HN 0.533 nan 8.310 nan 0.000 0.505 314 L N 2.720 123.990 121.223 0.078 0.000 2.397 314 L HA 0.321 4.654 4.340 -0.012 0.000 0.271 314 L C 1.653 178.558 176.870 0.060 0.000 1.148 314 L CA 0.048 54.938 54.840 0.084 0.000 0.825 314 L CB 1.100 43.206 42.059 0.079 0.000 1.117 314 L HN 0.382 nan 8.230 nan 0.000 0.456 315 T N -3.130 111.456 114.554 0.053 0.000 3.040 315 T HA 0.022 4.365 4.350 -0.012 0.000 0.250 315 T C 0.799 175.517 174.700 0.030 0.000 1.058 315 T CA -0.107 62.011 62.100 0.031 0.000 0.988 315 T CB -0.163 68.713 68.868 0.014 0.000 0.993 315 T HN 0.655 nan 8.240 nan 0.000 0.519 316 N N 1.369 120.095 118.700 0.043 0.000 2.458 316 N HA 0.244 4.977 4.740 -0.012 0.000 0.274 316 N C -0.554 174.999 175.510 0.073 0.000 1.242 316 N CA -0.594 52.484 53.050 0.047 0.000 0.904 316 N CB -0.233 38.277 38.487 0.037 0.000 1.206 316 N HN 0.444 nan 8.380 nan 0.000 0.510 317 I N 0.926 121.538 120.570 0.069 0.000 2.330 317 I HA 0.243 4.405 4.170 -0.012 0.000 0.286 317 I C -0.063 176.095 176.117 0.067 0.000 1.025 317 I CA -0.436 60.918 61.300 0.091 0.000 1.197 317 I CB 0.783 38.829 38.000 0.076 0.000 1.358 317 I HN 0.066 nan 8.210 nan 0.000 0.467 318 N N 5.034 123.786 118.700 0.087 0.000 2.238 318 N HA 0.204 4.937 4.740 -0.012 0.000 0.235 318 N C -0.400 174.909 175.510 -0.335 0.000 1.209 318 N CA -0.221 52.772 53.050 -0.095 0.000 0.879 318 N CB 0.750 39.150 38.487 -0.144 0.000 1.136 318 N HN 0.586 nan 8.380 nan 0.000 0.517 319 H N -0.784 118.290 119.070 0.006 0.000 2.931 319 H HA 0.375 4.924 4.556 -0.013 0.000 0.331 319 H C -0.280 175.038 175.328 -0.016 0.000 1.273 319 H CA -0.394 55.650 56.048 -0.007 0.000 1.171 319 H CB 0.684 30.439 29.762 -0.011 0.000 1.898 319 H HN -0.243 nan 8.280 nan 0.000 0.562 320 T N 1.107 115.724 114.554 0.105 0.000 2.884 320 T HA 0.333 4.676 4.350 -0.012 0.000 0.298 320 T C 0.207 174.925 174.700 0.031 0.000 0.998 320 T CA -0.414 61.699 62.100 0.023 0.000 1.124 320 T CB 0.508 69.364 68.868 -0.021 0.000 0.931 320 T HN 0.438 nan 8.240 nan 0.000 0.531 321 S N 1.256 116.972 115.700 0.027 0.000 2.694 321 S HA 0.308 4.771 4.470 -0.012 0.000 0.278 321 S C 0.545 175.165 174.600 0.035 0.000 1.152 321 S CA -0.909 57.316 58.200 0.043 0.000 1.010 321 S CB 0.683 63.921 63.200 0.064 0.000 1.104 321 S HN 0.722 nan 8.310 nan 0.000 0.547 322 D N 0.179 120.615 120.400 0.060 0.000 2.479 322 D HA 0.149 4.782 4.640 -0.012 0.000 0.216 322 D C -2.324 174.012 176.300 0.061 0.000 1.110 322 D CA -0.037 53.990 54.000 0.046 0.000 0.841 322 D CB -0.749 40.092 40.800 0.069 0.000 1.040 322 D HN 0.310 nan 8.370 nan 0.000 0.505 323 P HA 0.045 nan 4.420 nan 0.000 0.269 323 P C 0.246 177.660 177.300 0.191 0.000 1.263 323 P CA 0.530 63.714 63.100 0.141 0.000 0.813 323 P CB 0.274 32.066 31.700 0.155 0.000 0.868 324 T N -0.964 113.606 114.554 0.027 0.000 3.337 324 T HA 0.252 4.594 4.350 -0.012 0.000 0.299 324 T C 1.655 176.263 174.700 -0.154 0.000 0.998 324 T CA 0.109 62.095 62.100 -0.190 0.000 0.948 324 T CB -0.100 68.502 68.868 -0.444 0.000 1.170 324 T HN 0.250 nan 8.240 nan 0.000 0.508 325 G N 3.286 112.103 108.800 0.028 0.000 2.631 325 G HA2 -0.180 3.773 3.960 -0.012 0.000 0.219 325 G HA3 -0.180 3.773 3.960 -0.012 0.000 0.219 325 G C -0.659 174.326 174.900 0.142 0.000 1.214 325 G CA 1.140 46.278 45.100 0.063 0.000 0.785 325 G HN 0.456 nan 8.290 nan 0.000 0.596 326 P HA -0.060 nan 4.420 nan 0.000 0.220 326 P C 1.683 179.109 177.300 0.210 0.000 1.144 326 P CA 1.120 64.383 63.100 0.272 0.000 0.800 326 P CB 0.104 32.010 31.700 0.343 0.000 0.772 327 E N -1.525 118.726 120.200 0.086 0.000 2.318 327 E HA -0.006 4.337 4.350 -0.012 0.000 0.193 327 E C 1.670 178.373 176.600 0.171 0.000 0.998 327 E CA 0.466 56.920 56.400 0.091 0.000 0.859 327 E CB -0.426 29.207 29.700 -0.112 0.000 0.812 327 E HN 0.221 nan 8.360 nan 0.000 0.492 328 L N -0.219 121.000 121.223 -0.008 0.000 2.249 328 L HA 0.060 4.393 4.340 -0.012 0.000 0.207 328 L C 0.111 176.870 176.870 -0.184 0.000 1.090 328 L CA 0.805 55.597 54.840 -0.079 0.000 0.802 328 L CB -0.081 41.747 42.059 -0.384 0.000 0.947 328 L HN -0.117 nan 8.230 nan 0.000 0.453 329 Y N -0.661 119.614 120.300 -0.042 0.000 2.319 329 Y HA 0.208 4.751 4.550 -0.013 0.000 0.328 329 Y C 1.465 177.202 175.900 -0.272 0.000 1.133 329 Y CA 0.081 58.084 58.100 -0.162 0.000 1.265 329 Y CB 0.756 39.137 38.460 -0.130 0.000 1.218 329 Y HN -0.024 nan 8.280 nan 0.000 0.508 330 V N 0.748 120.509 119.914 -0.255 0.000 2.548 330 V HA 0.141 4.253 4.120 -0.012 0.000 0.249 330 V C 0.834 176.905 176.094 -0.038 0.000 1.055 330 V CA 1.533 63.677 62.300 -0.260 0.000 1.065 330 V CB -0.894 30.813 31.823 -0.194 0.000 0.681 330 V HN 0.732 nan 8.190 nan 0.000 0.462 331 G N -1.251 107.468 108.800 -0.135 0.000 2.735 331 G HA2 0.638 4.591 3.960 -0.012 0.000 0.301 331 G HA3 0.638 4.591 3.960 -0.012 0.000 0.301 331 G C -1.802 172.944 174.900 -0.256 0.000 1.279 331 G CA -0.083 44.876 45.100 -0.235 0.000 1.019 331 G HN 0.319 nan 8.290 nan 0.000 0.497 332 D N -2.430 117.853 120.400 -0.195 0.000 2.692 332 D HA 0.304 4.936 4.640 -0.012 0.000 0.303 332 D C 0.303 176.575 176.300 -0.046 0.000 1.278 332 D CA -0.070 53.843 54.000 -0.145 0.000 0.852 332 D CB 1.769 42.554 40.800 -0.025 0.000 1.375 332 D HN 0.688 nan 8.370 nan 0.000 0.453 333 V N -0.770 119.118 119.914 -0.044 0.000 3.253 333 V HA 0.406 4.518 4.120 -0.012 0.000 0.320 333 V C 0.373 176.476 176.094 0.015 0.000 1.442 333 V CA 0.034 62.341 62.300 0.011 0.000 1.097 333 V CB 0.079 31.892 31.823 -0.018 0.000 1.008 333 V HN 0.370 nan 8.190 nan 0.000 0.463 334 V N -2.594 117.332 119.914 0.019 0.000 3.103 334 V HA 0.600 4.713 4.120 -0.012 0.000 0.318 334 V C 1.226 177.340 176.094 0.034 0.000 1.114 334 V CA -0.634 61.680 62.300 0.023 0.000 1.020 334 V CB 1.917 33.753 31.823 0.021 0.000 1.085 334 V HN 0.104 nan 8.190 nan 0.000 0.446 335 K N 0.676 121.094 120.400 0.030 0.000 2.057 335 K HA 0.068 4.380 4.320 -0.012 0.000 0.206 335 K C -0.135 176.485 176.600 0.035 0.000 1.050 335 K CA 1.655 57.960 56.287 0.030 0.000 0.935 335 K CB -0.116 32.398 32.500 0.024 0.000 0.715 335 K HN 0.804 nan 8.250 nan 0.000 0.439 336 N N 0.596 119.316 118.700 0.034 0.000 2.480 336 N HA 0.180 4.913 4.740 -0.012 0.000 0.289 336 N C -1.311 174.224 175.510 0.041 0.000 1.073 336 N CA -0.496 52.576 53.050 0.036 0.000 0.885 336 N CB 1.680 40.183 38.487 0.026 0.000 1.421 336 N HN -0.050 nan 8.380 nan 0.000 0.503 337 R N 0.057 120.591 120.500 0.058 0.000 2.784 337 R HA 0.243 4.575 4.340 -0.012 0.000 0.266 337 R C 0.373 176.707 176.300 0.057 0.000 1.044 337 R CA -0.697 55.447 56.100 0.073 0.000 1.151 337 R CB 0.245 30.614 30.300 0.116 0.000 1.037 337 R HN 0.381 nan 8.270 nan 0.000 0.478 338 V N -1.188 118.755 119.914 0.048 0.000 2.963 338 V HA 0.165 4.277 4.120 -0.012 0.000 0.306 338 V C 0.548 176.618 176.094 -0.040 0.000 1.077 338 V CA -0.525 61.761 62.300 -0.024 0.000 1.124 338 V CB 1.002 32.778 31.823 -0.077 0.000 0.987 338 V HN 0.906 nan 8.190 nan 0.000 0.487 339 T N 1.720 116.216 114.554 -0.096 0.000 2.829 339 T HA 0.638 4.981 4.350 -0.012 0.000 0.282 339 T C -0.995 173.636 174.700 -0.116 0.000 0.990 339 T CA -0.413 61.653 62.100 -0.056 0.000 1.028 339 T CB 0.915 69.728 68.868 -0.091 0.000 0.951 339 T HN 0.622 nan 8.240 nan 0.000 0.460 340 Y N 1.457 121.858 120.300 0.168 0.000 2.328 340 Y HA 0.660 5.203 4.550 -0.013 0.000 0.336 340 Y C 0.175 176.118 175.900 0.072 0.000 0.960 340 Y CA -0.944 57.264 58.100 0.179 0.000 1.134 340 Y CB 2.165 40.751 38.460 0.210 0.000 1.166 340 Y HN 0.632 nan 8.280 nan 0.000 0.464 341 K N 2.909 123.487 120.400 0.297 0.000 2.578 341 K HA 0.368 4.681 4.320 -0.012 0.000 0.250 341 K C -1.024 175.693 176.600 0.194 0.000 0.955 341 K CA -0.535 55.858 56.287 0.177 0.000 0.825 341 K CB 0.674 33.272 32.500 0.163 0.000 1.151 341 K HN 0.574 nan 8.250 nan 0.000 0.432 342 D N 3.582 123.980 120.400 -0.003 0.000 2.800 342 D HA -0.165 4.468 4.640 -0.012 0.000 0.232 342 D C 0.431 176.704 176.300 -0.044 0.000 1.137 342 D CA 1.895 55.907 54.000 0.021 0.000 0.718 342 D CB -1.202 39.713 40.800 0.191 0.000 1.084 342 D HN 1.068 nan 8.370 nan 0.000 0.432 343 G N -0.831 107.765 108.800 -0.341 0.000 2.160 343 G HA2 -0.338 3.614 3.960 -0.012 0.000 0.251 343 G HA3 -0.338 3.614 3.960 -0.012 0.000 0.251 343 G C -0.171 174.586 174.900 -0.239 0.000 1.008 343 G CA 0.444 45.341 45.100 -0.338 0.000 0.724 343 G HN 0.473 nan 8.290 nan 0.000 0.514 344 Y N -1.578 118.723 120.300 0.003 0.000 2.409 344 Y HA 0.626 5.168 4.550 -0.013 0.000 0.343 344 Y C 0.195 176.101 175.900 0.011 0.000 0.973 344 Y CA -1.268 56.810 58.100 -0.037 0.000 1.064 344 Y CB 1.890 40.215 38.460 -0.226 0.000 1.207 344 Y HN 0.213 nan 8.280 nan 0.000 0.452 345 L N 4.266 125.544 121.223 0.092 0.000 2.265 345 L HA 0.445 4.777 4.340 -0.012 0.000 0.288 345 L C -1.552 175.210 176.870 -0.180 0.000 1.058 345 L CA -0.606 54.149 54.840 -0.142 0.000 0.809 345 L CB -0.175 41.844 42.059 -0.066 0.000 1.179 345 L HN 0.482 nan 8.230 nan 0.000 0.429 346 Y N 3.942 124.122 120.300 -0.201 0.000 2.304 346 Y HA 0.577 5.120 4.550 -0.012 0.000 0.328 346 Y C 0.874 176.673 175.900 -0.168 0.000 1.123 346 Y CA -0.082 57.936 58.100 -0.137 0.000 1.218 346 Y CB 1.310 39.698 38.460 -0.120 0.000 1.207 346 Y HN 0.814 nan 8.280 nan 0.000 0.495 347 A N 6.224 129.020 122.820 -0.040 0.000 2.440 347 A HA 0.364 4.676 4.320 -0.012 0.000 0.251 347 A C -2.360 175.160 177.584 -0.106 0.000 1.089 347 A CA -1.419 50.525 52.037 -0.154 0.000 0.779 347 A CB -0.378 18.554 19.000 -0.113 0.000 1.022 347 A HN 0.513 nan 8.150 nan 0.000 0.492 348 P HA -0.024 nan 4.420 nan 0.000 0.267 348 P C -0.186 177.154 177.300 0.068 0.000 1.201 348 P CA -0.146 62.929 63.100 -0.041 0.000 0.775 348 P CB 0.391 32.094 31.700 0.004 0.000 0.854 349 D N 1.650 122.091 120.400 0.067 0.000 2.662 349 D HA -0.136 4.497 4.640 -0.012 0.000 0.233 349 D C 1.140 177.505 176.300 0.107 0.000 1.129 349 D CA 0.522 54.564 54.000 0.070 0.000 0.851 349 D CB 0.309 41.137 40.800 0.046 0.000 1.152 349 D HN 0.268 nan 8.370 nan 0.000 0.507 350 R N 2.337 122.897 120.500 0.100 0.000 2.328 350 R HA -0.054 4.278 4.340 -0.012 0.000 0.207 350 R C 1.481 177.825 176.300 0.073 0.000 1.056 350 R CA 0.648 56.812 56.100 0.108 0.000 1.016 350 R CB 0.255 30.611 30.300 0.093 0.000 0.872 350 R HN 0.255 nan 8.270 nan 0.000 0.471 351 S N -0.531 115.203 115.700 0.057 0.000 2.458 351 S HA 0.075 4.537 4.470 -0.012 0.000 0.223 351 S C 0.337 174.958 174.600 0.035 0.000 1.019 351 S CA 0.018 58.241 58.200 0.039 0.000 0.937 351 S CB 0.528 63.745 63.200 0.029 0.000 0.788 351 S HN 0.011 nan 8.310 nan 0.000 0.511 352 V N 4.861 124.803 119.914 0.047 0.000 2.508 352 V HA 0.103 4.215 4.120 -0.012 0.000 0.281 352 V C 0.407 176.523 176.094 0.037 0.000 1.041 352 V CA -0.647 61.678 62.300 0.042 0.000 1.016 352 V CB 0.221 32.075 31.823 0.052 0.000 0.984 352 V HN 0.411 nan 8.190 nan 0.000 0.478 353 K N 4.433 124.845 120.400 0.020 0.000 2.355 353 K HA 0.538 4.850 4.320 -0.012 0.000 0.270 353 K C 0.728 177.331 176.600 0.005 0.000 1.003 353 K CA 0.334 56.624 56.287 0.005 0.000 0.957 353 K CB 0.367 32.865 32.500 -0.002 0.000 0.939 353 K HN 1.130 nan 8.250 nan 0.000 0.482 354 G N 1.313 110.101 108.800 -0.020 0.000 2.525 354 G HA2 -0.305 3.647 3.960 -0.012 0.000 0.248 354 G HA3 -0.305 3.647 3.960 -0.012 0.000 0.248 354 G C 0.204 175.082 174.900 -0.037 0.000 1.238 354 G CA -0.006 45.081 45.100 -0.022 0.000 0.926 354 G HN 0.487 nan 8.290 nan 0.000 0.574 355 L N 2.410 123.645 121.223 0.020 0.000 2.275 355 L HA 0.311 4.643 4.340 -0.012 0.000 0.215 355 L C 2.721 179.728 176.870 0.229 0.000 1.119 355 L CA 2.637 57.539 54.840 0.104 0.000 0.790 355 L CB -1.058 41.065 42.059 0.107 0.000 0.919 355 L HN 2.425 nan 8.230 nan 0.000 0.443 356 G N -0.927 107.951 108.800 0.130 0.000 2.137 356 G HA2 -0.219 3.733 3.960 -0.012 0.000 0.237 356 G HA3 -0.219 3.733 3.960 -0.012 0.000 0.237 356 G C 0.283 175.238 174.900 0.091 0.000 1.002 356 G CA 0.251 45.427 45.100 0.126 0.000 0.702 356 G HN 0.148 nan 8.290 nan 0.000 0.515 357 I N -0.358 120.257 120.570 0.076 0.000 2.892 357 I HA 0.655 4.818 4.170 -0.012 0.000 0.306 357 I C -0.130 176.012 176.117 0.042 0.000 1.078 357 I CA -1.234 60.098 61.300 0.054 0.000 1.032 357 I CB 2.106 40.138 38.000 0.054 0.000 1.229 357 I HN 0.201 nan 8.210 nan 0.000 0.435 358 E N 3.665 123.886 120.200 0.034 0.000 2.263 358 E HA 0.457 4.800 4.350 -0.012 0.000 0.268 358 E C -1.348 175.266 176.600 0.024 0.000 0.884 358 E CA -0.602 55.815 56.400 0.029 0.000 0.766 358 E CB 2.236 31.952 29.700 0.026 0.000 1.196 358 E HN 0.408 nan 8.360 nan 0.000 0.416 359 L N 2.548 123.784 121.223 0.021 0.000 2.439 359 L HA 0.173 4.505 4.340 -0.012 0.000 0.269 359 L C 0.206 177.081 176.870 0.009 0.000 1.179 359 L CA 0.179 55.027 54.840 0.013 0.000 0.828 359 L CB 0.407 42.472 42.059 0.009 0.000 1.106 359 L HN 0.506 nan 8.230 nan 0.000 0.467 360 D N 1.711 122.114 120.400 0.006 0.000 2.446 360 D HA 0.077 4.710 4.640 -0.012 0.000 0.251 360 D C 0.805 177.098 176.300 -0.011 0.000 1.137 360 D CA -0.352 53.651 54.000 0.005 0.000 0.890 360 D CB 1.029 41.840 40.800 0.019 0.000 1.071 360 D HN 0.386 nan 8.370 nan 0.000 0.528 361 E N 1.317 121.501 120.200 -0.026 0.000 2.187 361 E HA -0.204 4.139 4.350 -0.012 0.000 0.199 361 E C 1.768 178.339 176.600 -0.049 0.000 1.004 361 E CA 1.236 57.605 56.400 -0.052 0.000 0.813 361 E CB -0.098 29.575 29.700 -0.046 0.000 0.736 361 E HN 0.621 nan 8.360 nan 0.000 0.468 362 S N 0.597 116.277 115.700 -0.033 0.000 2.383 362 S HA -0.091 4.372 4.470 -0.012 0.000 0.227 362 S C 2.236 176.805 174.600 -0.052 0.000 1.026 362 S CA 0.774 58.950 58.200 -0.041 0.000 0.981 362 S CB -0.569 62.612 63.200 -0.031 0.000 0.818 362 S HN 0.195 nan 8.310 nan 0.000 0.472 363 L N 0.635 121.848 121.223 -0.016 0.000 2.093 363 L HA 0.041 4.374 4.340 -0.012 0.000 0.208 363 L C 2.718 179.620 176.870 0.053 0.000 1.085 363 L CA 0.889 55.747 54.840 0.030 0.000 0.755 363 L CB -0.642 41.488 42.059 0.119 0.000 0.904 363 L HN 0.296 nan 8.230 nan 0.000 0.435 364 L N -0.125 121.104 121.223 0.010 0.000 2.012 364 L HA -0.246 4.087 4.340 -0.012 0.000 0.210 364 L C 2.902 179.755 176.870 -0.028 0.000 1.073 364 L CA 1.461 56.292 54.840 -0.015 0.000 0.748 364 L CB -0.634 41.351 42.059 -0.124 0.000 0.891 364 L HN 0.276 nan 8.230 nan 0.000 0.431 365 A N -0.188 122.595 122.820 -0.062 0.000 1.902 365 A HA -0.265 4.047 4.320 -0.012 0.000 0.217 365 A C 2.363 179.894 177.584 -0.089 0.000 1.181 365 A CA 1.990 53.989 52.037 -0.063 0.000 0.623 365 A CB -0.468 18.494 19.000 -0.063 0.000 0.818 365 A HN 0.356 nan 8.150 nan 0.000 0.443 366 K N -1.520 118.787 120.400 -0.155 0.000 2.009 366 K HA -0.187 4.125 4.320 -0.012 0.000 0.210 366 K C 1.231 177.612 176.600 -0.365 0.000 1.049 366 K CA 1.894 57.992 56.287 -0.315 0.000 0.929 366 K CB -0.316 31.878 32.500 -0.510 0.000 0.714 366 K HN 0.519 nan 8.250 nan 0.000 0.440 367 Y N 1.433 121.715 120.300 -0.030 0.000 2.461 367 Y HA 0.133 4.676 4.550 -0.012 0.000 0.277 367 Y C 0.648 176.530 175.900 -0.030 0.000 1.182 367 Y CA -0.174 57.907 58.100 -0.032 0.000 1.276 367 Y CB -0.102 38.334 38.460 -0.039 0.000 1.087 367 Y HN 0.145 nan 8.280 nan 0.000 0.519 368 Q N 1.568 121.406 119.800 0.063 0.000 2.304 368 Q HA 0.084 4.417 4.340 -0.012 0.000 0.301 368 Q C -0.921 175.097 176.000 0.030 0.000 1.063 368 Q CA 0.644 56.473 55.803 0.044 0.000 0.947 368 Q CB 0.789 29.538 28.738 0.018 0.000 1.201 368 Q HN 0.112 nan 8.270 nan 0.000 0.389 369 V N 7.046 126.971 119.914 0.019 0.000 2.789 369 V HA 0.221 4.333 4.120 -0.012 0.000 0.311 369 V C -1.467 174.617 176.094 -0.018 0.000 1.073 369 V CA -1.159 61.135 62.300 -0.009 0.000 0.921 369 V CB 1.801 33.604 31.823 -0.033 0.000 1.009 369 V HN 0.744 nan 8.190 nan 0.000 0.426 370 P HA -0.112 nan 4.420 nan 0.000 0.216 370 P C -0.194 177.081 177.300 -0.040 0.000 1.150 370 P CA 1.604 64.699 63.100 -0.008 0.000 0.837 370 P CB 0.300 32.001 31.700 0.002 0.000 0.786 371 D N -2.552 117.802 120.400 -0.078 0.000 2.946 371 D HA 0.173 4.805 4.640 -0.012 0.000 0.337 371 D C 0.013 176.204 176.300 -0.182 0.000 1.332 371 D CA -0.772 53.147 54.000 -0.134 0.000 0.935 371 D CB -0.094 40.646 40.800 -0.100 0.000 1.440 371 D HN -0.152 nan 8.370 nan 0.000 0.540 372 L N 0.626 121.705 121.223 -0.239 0.000 2.791 372 L HA 0.308 4.640 4.340 -0.012 0.000 0.239 372 L C 0.419 177.092 176.870 -0.329 0.000 1.203 372 L CA -0.425 54.217 54.840 -0.330 0.000 1.002 372 L CB -0.359 41.423 42.059 -0.460 0.000 1.295 372 L HN 0.441 nan 8.230 nan 0.000 0.504 373 S N -1.279 114.303 115.700 -0.196 0.000 2.573 373 S HA 0.103 4.566 4.470 -0.012 0.000 0.277 373 S C -0.395 174.103 174.600 -0.169 0.000 1.346 373 S CA -0.553 57.583 58.200 -0.106 0.000 1.034 373 S CB 0.552 63.741 63.200 -0.018 0.000 0.879 373 S HN 0.184 nan 8.310 nan 0.000 0.528 374 W N 0.760 122.043 121.300 -0.028 0.000 2.183 374 W HA 0.477 5.130 4.660 -0.013 0.000 0.348 374 W C 0.810 177.295 176.519 -0.057 0.000 1.257 374 W CA -0.329 56.989 57.345 -0.045 0.000 1.324 374 W CB 0.534 29.976 29.460 -0.029 0.000 1.144 374 W HN 0.619 nan 8.180 nan 0.000 0.622 375 D N -0.322 120.217 120.400 0.231 0.000 2.525 375 D HA 0.148 4.781 4.640 -0.012 0.000 0.249 375 D C -0.995 175.361 176.300 0.093 0.000 1.072 375 D CA -0.778 53.276 54.000 0.090 0.000 1.067 375 D CB 1.023 41.820 40.800 -0.005 0.000 1.282 375 D HN 0.312 nan 8.370 nan 0.000 0.587 376 N N 0.079 118.798 118.700 0.030 0.000 2.416 376 N HA 0.214 4.947 4.740 -0.012 0.000 0.271 376 N C -0.627 174.882 175.510 -0.002 0.000 1.245 376 N CA 0.049 53.105 53.050 0.011 0.000 0.940 376 N CB 0.890 39.376 38.487 -0.002 0.000 1.175 376 N HN 0.002 nan 8.380 nan 0.000 0.483 377 V N 2.010 121.921 119.914 -0.004 0.000 3.049 377 V HA 0.484 4.596 4.120 -0.012 0.000 0.309 377 V C -0.099 175.977 176.094 -0.030 0.000 1.148 377 V CA -0.535 61.760 62.300 -0.008 0.000 0.990 377 V CB 2.335 34.175 31.823 0.028 0.000 1.039 377 V HN 0.699 nan 8.190 nan 0.000 0.430 378 T N 1.970 116.526 114.554 0.003 0.000 2.944 378 T HA 0.484 4.827 4.350 -0.012 0.000 0.284 378 T C 1.034 175.722 174.700 -0.020 0.000 1.010 378 T CA 0.059 62.155 62.100 -0.006 0.000 1.025 378 T CB 1.573 70.470 68.868 0.049 0.000 1.079 378 T HN 0.493 nan 8.240 nan 0.000 0.516 379 V N 1.097 120.967 119.914 -0.074 0.000 2.287 379 V HA -0.182 3.931 4.120 -0.012 0.000 0.248 379 V C 2.530 178.604 176.094 -0.032 0.000 1.053 379 V CA 2.173 64.412 62.300 -0.103 0.000 1.027 379 V CB -1.277 30.439 31.823 -0.178 0.000 0.646 379 V HN 1.013 nan 8.190 nan 0.000 0.447 380 H N -0.453 118.625 119.070 0.014 0.000 2.352 380 H HA -0.202 4.346 4.556 -0.013 0.000 0.299 380 H C 2.544 177.885 175.328 0.022 0.000 1.097 380 H CA 1.873 57.934 56.048 0.022 0.000 1.311 380 H CB 0.048 29.830 29.762 0.033 0.000 1.377 380 H HN 0.499 nan 8.280 nan 0.000 0.504 381 Q N 0.175 120.081 119.800 0.176 0.000 2.124 381 Q HA -0.135 4.197 4.340 -0.012 0.000 0.202 381 Q C 2.343 178.437 176.000 0.157 0.000 0.977 381 Q CA 1.053 56.949 55.803 0.156 0.000 0.850 381 Q CB 0.038 28.880 28.738 0.174 0.000 0.901 381 Q HN 0.515 nan 8.270 nan 0.000 0.429 382 L N 0.335 121.639 121.223 0.135 0.000 2.093 382 L HA -0.203 4.129 4.340 -0.012 0.000 0.208 382 L C 2.353 179.219 176.870 -0.007 0.000 1.085 382 L CA 1.171 56.072 54.840 0.101 0.000 0.755 382 L CB -0.303 41.784 42.059 0.047 0.000 0.904 382 L HN 0.299 nan 8.230 nan 0.000 0.435 383 Q N -0.358 119.464 119.800 0.037 0.000 2.123 383 Q HA -0.151 4.182 4.340 -0.012 0.000 0.199 383 Q C 1.225 177.204 176.000 -0.034 0.000 0.966 383 Q CA 1.217 57.058 55.803 0.063 0.000 0.845 383 Q CB 0.068 28.876 28.738 0.117 0.000 0.907 383 Q HN 0.474 nan 8.270 nan 0.000 0.439 384 D N -0.293 120.063 120.400 -0.073 0.000 2.354 384 D HA 0.019 4.651 4.640 -0.012 0.000 0.209 384 D C -0.056 176.034 176.300 -0.350 0.000 1.015 384 D CA 0.149 54.052 54.000 -0.161 0.000 0.867 384 D CB 0.457 41.214 40.800 -0.072 0.000 0.933 384 D HN 0.010 nan 8.370 nan 0.000 0.520 385 R N 0.424 120.603 120.500 -0.535 0.000 3.531 385 R HA -0.114 4.218 4.340 -0.012 0.000 0.280 385 R C 0.095 175.903 176.300 -0.820 0.000 1.130 385 R CA 0.676 56.078 56.100 -1.164 0.000 0.757 385 R CB -3.405 26.143 30.300 -1.253 0.000 1.218 385 R HN 0.407 nan 8.270 nan 0.000 0.454 386 T N -3.262 111.149 114.554 -0.238 0.000 2.949 386 T HA 0.941 5.283 4.350 -0.012 0.000 0.287 386 T C 0.265 175.065 174.700 0.168 0.000 1.034 386 T CA -0.177 61.892 62.100 -0.052 0.000 1.018 386 T CB 2.924 71.767 68.868 -0.042 0.000 1.135 386 T HN 0.484 nan 8.240 nan 0.000 0.532 387 A N 0.000 122.868 122.820 0.081 0.000 2.254 387 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 387 A CA 0.000 52.068 52.037 0.052 0.000 0.836 387 A CB 0.000 19.011 19.000 0.018 0.000 0.831 387 A HN 0.000 nan 8.150 nan 0.000 0.486