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 1ec9_1_B DATA FIRST_RESID 4 DATA SEQUENCE QFTTPVVTEM QVIPVAGHDS MLMNLSGAHA PFFTRNIVII KDNSGHTGVG DATA SEQUENCE EIPGGEKIRK TLEDAIPLVV GKTLGEYKNV LTLVRNTFAD RDAGGRGLQT DATA SEQUENCE FDLRTTIHVV TGIEAAMLDL LGQHLGVNVA SLLGDGQQRS EVEMLGYLFF DATA SEQUENCE VGNRKATPLP YQSQPDDSCD WYRLRHEEAM TPDAVVRLAE AAYEKYGFND DATA SEQUENCE FKLKGGVLAG EEEAESIVAL AQRFPQARIT LDPNGAWSLN EAIKIGKYLK DATA SEQUENCE GSLAYAEDPC GAEQGFSGRE VMAEFRRATG LPTATNMIAT DWRQMGHTLS DATA SEQUENCE LQSVDIPLAD PHFWTMQGSV RVAQMCHEFG LTWGSHSNNH FDISLAMFTH DATA SEQUENCE VAAAAPGKIT AIDTHWIWQE GNQRLTKEPF EIKGGLVQVP EKPGLGVEID DATA SEQUENCE MDQVMKAHEL YQKHGLGARD DAMGMQYLIP GWTFDNKRPC MVR 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.012 176.000 0.021 0.000 1.003 4 Q CA 0.000 55.740 55.803 -0.105 0.000 1.022 4 Q CB 0.000 28.721 28.738 -0.027 0.000 1.108 5 F N 1.331 121.302 119.950 0.036 0.000 3.067 5 F HA -0.169 4.370 4.527 0.020 0.000 0.279 5 F C 0.862 176.707 175.800 0.075 0.000 0.945 5 F CA 1.174 59.207 58.000 0.055 0.000 0.948 5 F CB -1.884 37.138 39.000 0.037 0.000 0.898 5 F HN 0.507 nan 8.300 nan 0.000 0.746 6 T N -0.496 114.154 114.554 0.161 0.000 2.909 6 T HA 0.530 4.892 4.350 0.020 0.000 0.289 6 T C 0.454 175.194 174.700 0.067 0.000 1.005 6 T CA -0.136 62.023 62.100 0.098 0.000 1.084 6 T CB 1.219 70.102 68.868 0.024 0.000 0.975 6 T HN 0.183 nan 8.240 nan 0.000 0.509 7 T N 6.768 121.315 114.554 -0.011 0.000 2.767 7 T HA 0.497 4.859 4.350 0.020 0.000 0.288 7 T C -2.333 172.212 174.700 -0.259 0.000 0.963 7 T CA -0.874 61.113 62.100 -0.189 0.000 1.019 7 T CB 1.184 70.034 68.868 -0.030 0.000 0.923 7 T HN 0.580 nan 8.240 nan 0.000 0.468 8 P HA 0.244 nan 4.420 nan 0.000 0.270 8 P C -0.770 176.438 177.300 -0.152 0.000 1.223 8 P CA -0.501 62.436 63.100 -0.271 0.000 0.785 8 P CB 0.509 32.023 31.700 -0.310 0.000 0.923 9 V N 2.488 122.340 119.914 -0.102 0.000 2.604 9 V HA 0.281 4.413 4.120 0.020 0.000 0.305 9 V C -0.437 175.632 176.094 -0.042 0.000 1.043 9 V CA -1.040 61.227 62.300 -0.056 0.000 0.888 9 V CB 2.023 33.821 31.823 -0.041 0.000 0.995 9 V HN 0.228 nan 8.190 nan 0.000 0.429 10 V N 6.586 126.488 119.914 -0.019 0.000 2.540 10 V HA 0.142 4.274 4.120 0.020 0.000 0.297 10 V C 1.643 177.732 176.094 -0.009 0.000 1.024 10 V CA 1.182 63.477 62.300 -0.009 0.000 1.105 10 V CB 0.788 32.616 31.823 0.009 0.000 0.938 10 V HN 1.148 nan 8.190 nan 0.000 0.482 11 T N 1.264 115.811 114.554 -0.011 0.000 3.042 11 T HA 0.214 4.576 4.350 0.020 0.000 0.245 11 T C 0.343 175.040 174.700 -0.005 0.000 1.029 11 T CA 0.365 62.459 62.100 -0.011 0.000 1.120 11 T CB 0.244 69.103 68.868 -0.016 0.000 0.917 11 T HN 0.809 nan 8.240 nan 0.000 0.467 12 E N 0.190 120.388 120.200 -0.003 0.000 2.430 12 E HA 0.638 4.999 4.350 0.020 0.000 0.279 12 E C -1.374 175.225 176.600 -0.001 0.000 1.003 12 E CA -1.294 55.105 56.400 -0.002 0.000 0.801 12 E CB 1.987 31.684 29.700 -0.006 0.000 1.313 12 E HN 0.331 nan 8.360 nan 0.000 0.459 13 M N 1.375 120.973 119.600 -0.003 0.000 2.426 13 M HA 0.272 4.764 4.480 0.020 0.000 0.289 13 M C -2.394 173.898 176.300 -0.014 0.000 1.168 13 M CA -0.124 55.174 55.300 -0.004 0.000 0.933 13 M CB 2.456 35.061 32.600 0.008 0.000 1.750 13 M HN 0.805 nan 8.290 nan 0.000 0.494 14 Q N 2.278 122.063 119.800 -0.025 0.000 2.534 14 Q HA 0.777 5.129 4.340 0.020 0.000 0.290 14 Q C -2.002 173.966 176.000 -0.053 0.000 0.991 14 Q CA -1.114 54.664 55.803 -0.042 0.000 0.783 14 Q CB 2.906 31.610 28.738 -0.056 0.000 1.470 14 Q HN 0.624 nan 8.270 nan 0.000 0.406 15 V N 2.158 122.030 119.914 -0.070 0.000 2.495 15 V HA 0.686 4.818 4.120 0.020 0.000 0.298 15 V C -1.434 174.577 176.094 -0.140 0.000 1.031 15 V CA -0.722 61.527 62.300 -0.085 0.000 0.871 15 V CB 1.375 33.158 31.823 -0.067 0.000 0.988 15 V HN 0.790 nan 8.190 nan 0.000 0.432 16 I N 8.647 129.116 120.570 -0.169 0.000 2.439 16 I HA 0.431 4.613 4.170 0.020 0.000 0.283 16 I C -2.499 173.462 176.117 -0.260 0.000 1.023 16 I CA -2.052 59.088 61.300 -0.267 0.000 1.100 16 I CB 2.308 40.132 38.000 -0.293 0.000 1.238 16 I HN 0.471 nan 8.210 nan 0.000 0.445 17 P HA 0.122 nan 4.420 nan 0.000 0.271 17 P C -0.474 176.536 177.300 -0.483 0.000 1.226 17 P CA 0.016 62.771 63.100 -0.576 0.000 0.765 17 P CB 1.049 32.120 31.700 -1.048 0.000 0.835 18 V N 0.331 120.007 119.914 -0.397 0.000 3.126 18 V HA 1.013 5.145 4.120 0.020 0.000 0.314 18 V C -0.826 175.232 176.094 -0.060 0.000 1.138 18 V CA -1.443 60.756 62.300 -0.170 0.000 1.034 18 V CB 1.726 33.452 31.823 -0.163 0.000 1.075 18 V HN 0.681 nan 8.190 nan 0.000 0.442 19 A N 0.036 122.847 122.820 -0.014 0.000 2.587 19 A HA 1.042 5.374 4.320 0.020 0.000 0.293 19 A C -0.201 177.281 177.584 -0.171 0.000 1.087 19 A CA -0.109 51.855 52.037 -0.122 0.000 0.692 19 A CB 1.548 20.492 19.000 -0.092 0.000 1.291 19 A HN 2.152 nan 8.150 nan 0.000 0.407 20 G N -0.339 108.112 108.800 -0.582 0.000 2.949 20 G HA2 0.645 4.617 3.960 0.020 0.000 0.285 20 G HA3 0.645 4.617 3.960 0.020 0.000 0.285 20 G C -1.222 173.576 174.900 -0.171 0.000 1.395 20 G CA -0.595 44.294 45.100 -0.352 0.000 0.901 20 G HN 0.749 nan 8.290 nan 0.000 0.519 21 H N -0.170 119.085 119.070 0.308 0.000 2.479 21 H HA 0.554 5.122 4.556 0.020 0.000 0.335 21 H C -1.093 174.437 175.328 0.337 0.000 1.142 21 H CA -0.091 56.138 56.048 0.301 0.000 1.234 21 H CB 2.424 32.303 29.762 0.196 0.000 1.503 21 H HN 0.459 nan 8.280 nan 0.000 0.510 22 D N -0.131 120.444 120.400 0.292 0.000 2.570 22 D HA 0.255 4.907 4.640 0.020 0.000 0.244 22 D C -0.482 175.914 176.300 0.161 0.000 1.178 22 D CA -0.434 53.672 54.000 0.177 0.000 0.881 22 D CB 2.000 42.867 40.800 0.111 0.000 1.453 22 D HN 0.372 nan 8.370 nan 0.000 0.447 23 S N 0.442 116.153 115.700 0.018 0.000 2.661 23 S HA 0.253 4.734 4.470 0.020 0.000 0.265 23 S C 0.597 175.095 174.600 -0.171 0.000 1.225 23 S CA -0.627 57.543 58.200 -0.051 0.000 0.986 23 S CB 0.552 63.652 63.200 -0.165 0.000 1.008 23 S HN 0.565 nan 8.310 nan 0.000 0.565 24 M N 2.453 121.797 119.600 -0.427 0.000 3.586 24 M HA 0.255 4.747 4.480 0.020 0.000 0.225 24 M C -1.340 174.689 176.300 -0.452 0.000 1.428 24 M CA -0.161 54.840 55.300 -0.498 0.000 1.613 24 M CB -0.859 31.177 32.600 -0.940 0.000 1.063 24 M HN 0.440 nan 8.290 nan 0.000 0.593 25 L N 4.295 125.117 121.223 -0.668 0.000 2.433 25 L HA 0.155 4.506 4.340 0.020 0.000 0.275 25 L C 0.061 176.597 176.870 -0.557 0.000 1.128 25 L CA -0.099 54.122 54.840 -1.032 0.000 0.875 25 L CB 0.269 40.954 42.059 -2.290 0.000 1.171 25 L HN 0.520 nan 8.230 nan 0.000 0.463 26 M N 4.904 124.401 119.600 -0.171 0.000 2.216 26 M HA 0.311 4.803 4.480 0.020 0.000 0.356 26 M C 0.045 176.452 176.300 0.178 0.000 1.205 26 M CA 0.019 55.328 55.300 0.015 0.000 1.122 26 M CB 0.914 33.551 32.600 0.062 0.000 1.571 26 M HN 0.664 nan 8.290 nan 0.000 0.464 27 N N 2.120 120.930 118.700 0.183 0.000 3.243 27 N HA 0.218 4.969 4.740 0.020 0.000 0.280 27 N C -0.072 175.598 175.510 0.267 0.000 1.545 27 N CA -0.703 52.503 53.050 0.260 0.000 0.854 27 N CB 1.380 40.082 38.487 0.357 0.000 1.612 27 N HN 0.458 nan 8.380 nan 0.000 0.577 28 L N 0.860 122.265 121.223 0.305 0.000 2.131 28 L HA 0.032 4.384 4.340 0.020 0.000 0.210 28 L C 1.797 179.048 176.870 0.635 0.000 1.092 28 L CA 1.855 56.936 54.840 0.401 0.000 0.759 28 L CB -0.528 41.737 42.059 0.344 0.000 0.903 28 L HN 0.653 nan 8.230 nan 0.000 0.435 29 S N -0.465 115.520 115.700 0.476 0.000 2.607 29 S HA 0.385 4.866 4.470 0.020 0.000 0.224 29 S C 0.858 175.695 174.600 0.395 0.000 0.969 29 S CA 0.474 58.902 58.200 0.380 0.000 0.927 29 S CB -0.213 63.109 63.200 0.204 0.000 0.772 29 S HN 0.851 nan 8.310 nan 0.000 0.533 30 G N 0.737 109.657 108.800 0.199 0.000 2.254 30 G HA2 0.325 4.297 3.960 0.020 0.000 0.193 30 G HA3 0.325 4.297 3.960 0.020 0.000 0.193 30 G C -1.191 173.631 174.900 -0.130 0.000 1.233 30 G CA -0.369 44.558 45.100 -0.288 0.000 1.290 30 G HN 0.769 nan 8.290 nan 0.000 0.517 31 A N -0.425 122.319 122.820 -0.126 0.000 2.422 31 A HA 0.799 5.131 4.320 0.020 0.000 0.302 31 A C -0.354 177.284 177.584 0.089 0.000 1.041 31 A CA -0.352 51.668 52.037 -0.029 0.000 0.708 31 A CB 0.667 19.610 19.000 -0.096 0.000 1.257 31 A HN 0.882 nan 8.150 nan 0.000 0.414 32 H N 0.915 119.910 119.070 -0.126 0.000 2.897 32 H HA 0.306 4.874 4.556 0.019 0.000 0.347 32 H C 0.977 176.305 175.328 -0.000 0.000 1.068 32 H CA 0.390 56.363 56.048 -0.124 0.000 1.426 32 H CB 1.044 30.664 29.762 -0.237 0.000 1.410 32 H HN 0.858 nan 8.280 nan 0.000 0.597 33 A N 4.461 127.312 122.820 0.051 0.000 2.313 33 A HA 0.136 4.468 4.320 0.020 0.000 0.261 33 A C -1.323 176.163 177.584 -0.163 0.000 1.090 33 A CA -1.408 50.599 52.037 -0.049 0.000 0.807 33 A CB 0.070 19.016 19.000 -0.089 0.000 1.055 33 A HN 0.541 nan 8.150 nan 0.000 0.492 34 P HA -0.049 nan 4.420 nan 0.000 0.221 34 P C -0.308 176.552 177.300 -0.733 0.000 1.145 34 P CA 1.261 63.806 63.100 -0.924 0.000 0.795 34 P CB -0.051 30.743 31.700 -1.511 0.000 0.775 35 F N -0.256 119.578 119.950 -0.194 0.000 2.532 35 F HA 0.458 4.997 4.527 0.019 0.000 0.321 35 F C 0.347 176.114 175.800 -0.055 0.000 1.089 35 F CA -1.669 56.218 58.000 -0.187 0.000 0.926 35 F CB 0.925 39.732 39.000 -0.322 0.000 1.168 35 F HN -0.249 nan 8.300 nan 0.000 0.459 36 F N -0.320 119.651 119.950 0.034 0.000 2.523 36 F HA 0.916 5.455 4.527 0.020 0.000 0.329 36 F C -0.357 175.460 175.800 0.029 0.000 1.061 36 F CA -1.050 56.917 58.000 -0.055 0.000 0.967 36 F CB 1.349 40.251 39.000 -0.163 0.000 1.218 36 F HN 0.482 nan 8.300 nan 0.000 0.480 37 T N 0.535 115.128 114.554 0.065 0.000 2.908 37 T HA 0.848 5.210 4.350 0.020 0.000 0.290 37 T C -0.693 174.073 174.700 0.110 0.000 1.034 37 T CA -0.989 61.145 62.100 0.056 0.000 1.010 37 T CB 2.106 71.102 68.868 0.215 0.000 1.068 37 T HN 0.806 nan 8.240 nan 0.000 0.481 38 R N 1.325 121.874 120.500 0.082 0.000 2.781 38 R HA 0.530 4.881 4.340 0.020 0.000 0.269 38 R C -1.251 175.051 176.300 0.002 0.000 1.025 38 R CA -0.885 55.283 56.100 0.114 0.000 0.914 38 R CB 1.535 32.010 30.300 0.292 0.000 1.236 38 R HN 0.714 nan 8.270 nan 0.000 0.465 39 N N 1.228 119.936 118.700 0.013 0.000 2.372 39 N HA 0.415 5.166 4.740 0.020 0.000 0.285 39 N C -0.667 174.837 175.510 -0.011 0.000 1.008 39 N CA -0.486 52.539 53.050 -0.042 0.000 0.880 39 N CB 1.792 40.261 38.487 -0.031 0.000 1.239 39 N HN 0.315 nan 8.380 nan 0.000 0.484 40 I N 2.442 122.977 120.570 -0.058 0.000 2.354 40 I HA 0.364 4.546 4.170 0.020 0.000 0.292 40 I C 0.187 176.275 176.117 -0.048 0.000 0.989 40 I CA -0.792 60.481 61.300 -0.045 0.000 1.188 40 I CB 1.363 39.313 38.000 -0.083 0.000 1.342 40 I HN 0.031 nan 8.210 nan 0.000 0.457 41 V N 7.278 127.181 119.914 -0.018 0.000 2.483 41 V HA 0.570 4.702 4.120 0.020 0.000 0.295 41 V C 0.091 176.173 176.094 -0.020 0.000 1.035 41 V CA -0.560 61.730 62.300 -0.015 0.000 0.896 41 V CB 2.281 34.111 31.823 0.011 0.000 0.986 41 V HN 0.469 nan 8.190 nan 0.000 0.447 42 I N 5.306 125.861 120.570 -0.025 0.000 2.534 42 I HA 0.574 4.756 4.170 0.020 0.000 0.288 42 I C -1.021 175.088 176.117 -0.012 0.000 1.077 42 I CA -0.335 60.951 61.300 -0.022 0.000 1.051 42 I CB 2.105 40.084 38.000 -0.035 0.000 1.234 42 I HN 0.422 nan 8.210 nan 0.000 0.425 43 I N 5.381 125.949 120.570 -0.004 0.000 2.647 43 I HA 0.477 4.658 4.170 0.020 0.000 0.295 43 I C -0.827 175.295 176.117 0.009 0.000 1.078 43 I CA -0.716 60.586 61.300 0.004 0.000 1.048 43 I CB 2.498 40.504 38.000 0.011 0.000 1.239 43 I HN 0.493 nan 8.210 nan 0.000 0.421 44 K N 3.183 123.588 120.400 0.008 0.000 2.385 44 K HA 0.597 4.929 4.320 0.020 0.000 0.248 44 K C -1.596 175.005 176.600 0.003 0.000 0.955 44 K CA -0.976 55.320 56.287 0.015 0.000 0.816 44 K CB 2.231 34.739 32.500 0.013 0.000 1.250 44 K HN 0.619 nan 8.250 nan 0.000 0.434 45 D N -0.673 119.725 120.400 -0.004 0.000 2.414 45 D HA 0.084 4.736 4.640 0.020 0.000 0.241 45 D C 0.464 176.721 176.300 -0.071 0.000 1.008 45 D CA -0.833 53.140 54.000 -0.046 0.000 1.001 45 D CB 0.540 41.292 40.800 -0.079 0.000 1.277 45 D HN 0.497 nan 8.370 nan 0.000 0.538 46 N N -0.297 118.350 118.700 -0.089 0.000 2.520 46 N HA -0.179 4.573 4.740 0.020 0.000 0.185 46 N C 0.913 176.347 175.510 -0.127 0.000 1.068 46 N CA 1.028 54.025 53.050 -0.088 0.000 0.911 46 N CB -0.561 37.882 38.487 -0.074 0.000 0.961 46 N HN 0.402 nan 8.380 nan 0.000 0.446 47 S N -1.489 114.082 115.700 -0.215 0.000 2.631 47 S HA 0.312 4.793 4.470 0.020 0.000 0.217 47 S C 1.231 175.638 174.600 -0.323 0.000 0.958 47 S CA 0.088 58.094 58.200 -0.323 0.000 0.920 47 S CB -0.837 62.078 63.200 -0.475 0.000 0.776 47 S HN 0.573 nan 8.310 nan 0.000 0.517 48 G N 0.961 109.677 108.800 -0.140 0.000 2.198 48 G HA2 -0.226 3.746 3.960 0.020 0.000 0.257 48 G HA3 -0.226 3.746 3.960 0.020 0.000 0.257 48 G C -0.179 174.844 174.900 0.205 0.000 1.042 48 G CA 0.223 45.332 45.100 0.014 0.000 0.791 48 G HN 0.771 nan 8.290 nan 0.000 0.502 49 H N -0.678 118.385 119.070 -0.012 0.000 2.616 49 H HA 0.676 5.244 4.556 0.019 0.000 0.353 49 H C -0.262 175.058 175.328 -0.014 0.000 1.170 49 H CA -0.449 55.593 56.048 -0.009 0.000 1.212 49 H CB 1.872 31.631 29.762 -0.004 0.000 1.653 49 H HN 0.174 nan 8.280 nan 0.000 0.537 50 T N 1.159 115.781 114.554 0.113 0.000 2.861 50 T HA 0.467 4.829 4.350 0.020 0.000 0.287 50 T C -0.072 174.638 174.700 0.017 0.000 1.003 50 T CA -0.883 61.243 62.100 0.044 0.000 0.977 50 T CB 1.638 70.516 68.868 0.017 0.000 0.996 50 T HN 0.764 nan 8.240 nan 0.000 0.448 51 G N 1.076 109.881 108.800 0.009 0.000 2.591 51 G HA2 0.705 4.677 3.960 0.020 0.000 0.306 51 G HA3 0.705 4.677 3.960 0.020 0.000 0.306 51 G C -0.756 174.138 174.900 -0.011 0.000 1.334 51 G CA -0.775 44.321 45.100 -0.007 0.000 0.981 51 G HN 0.883 nan 8.290 nan 0.000 0.491 52 V N -0.376 119.526 119.914 -0.019 0.000 3.074 52 V HA 1.068 5.200 4.120 0.020 0.000 0.314 52 V C 0.155 176.244 176.094 -0.010 0.000 1.117 52 V CA -0.429 61.861 62.300 -0.017 0.000 1.014 52 V CB 1.744 33.550 31.823 -0.027 0.000 1.057 52 V HN 1.450 nan 8.190 nan 0.000 0.438 53 G N 0.816 109.619 108.800 0.005 0.000 2.696 53 G HA2 0.664 4.635 3.960 0.020 0.000 0.295 53 G HA3 0.664 4.635 3.960 0.020 0.000 0.295 53 G C -1.817 173.116 174.900 0.055 0.000 1.398 53 G CA -0.509 44.611 45.100 0.032 0.000 0.920 53 G HN 1.106 nan 8.290 nan 0.000 0.492 54 E N 0.130 120.396 120.200 0.109 0.000 2.275 54 E HA 0.637 4.999 4.350 0.020 0.000 0.270 54 E C -0.847 175.898 176.600 0.241 0.000 0.882 54 E CA -0.787 55.708 56.400 0.159 0.000 0.758 54 E CB 2.069 31.888 29.700 0.199 0.000 1.195 54 E HN 0.683 nan 8.360 nan 0.000 0.419 55 I N -0.484 120.199 120.570 0.188 0.000 3.354 55 I HA 0.679 4.860 4.170 0.020 0.000 0.316 55 I C -2.758 173.387 176.117 0.047 0.000 1.182 55 I CA -3.108 58.301 61.300 0.183 0.000 0.942 55 I CB 2.029 40.149 38.000 0.199 0.000 1.299 55 I HN 0.250 nan 8.210 nan 0.000 0.473 56 P HA 0.164 nan 4.420 nan 0.000 0.269 56 P C -0.104 177.167 177.300 -0.049 0.000 1.215 56 P CA 0.159 63.186 63.100 -0.122 0.000 0.780 56 P CB 0.393 31.912 31.700 -0.302 0.000 0.898 57 G N 0.513 109.313 108.800 -0.000 0.000 2.572 57 G HA2 0.537 4.508 3.960 0.020 0.000 0.261 57 G HA3 0.537 4.508 3.960 0.020 0.000 0.261 57 G C -0.153 174.779 174.900 0.053 0.000 1.197 57 G CA -0.069 45.052 45.100 0.035 0.000 0.870 57 G HN 0.782 nan 8.290 nan 0.000 0.548 58 G N -0.401 108.455 108.800 0.094 0.000 2.306 58 G HA2 0.250 4.222 3.960 0.020 0.000 0.340 58 G HA3 0.250 4.222 3.960 0.020 0.000 0.340 58 G C 0.103 175.061 174.900 0.096 0.000 1.630 58 G CA 0.432 45.592 45.100 0.100 0.000 0.937 58 G HN 0.751 nan 8.290 nan 0.000 0.693 59 E N 0.859 121.123 120.200 0.105 0.000 2.106 59 E HA -0.014 4.348 4.350 0.020 0.000 0.192 59 E C 2.672 179.299 176.600 0.045 0.000 0.984 59 E CA 2.766 59.218 56.400 0.088 0.000 0.806 59 E CB -0.086 29.665 29.700 0.085 0.000 0.750 59 E HN 0.958 nan 8.360 nan 0.000 0.458 60 K N 0.923 121.348 120.400 0.042 0.000 2.057 60 K HA -0.075 4.257 4.320 0.020 0.000 0.207 60 K C 2.244 178.843 176.600 -0.002 0.000 1.049 60 K CA 1.625 57.924 56.287 0.020 0.000 0.931 60 K CB -1.091 31.429 32.500 0.032 0.000 0.714 60 K HN 0.300 nan 8.250 nan 0.000 0.440 61 I N -0.071 120.512 120.570 0.022 0.000 2.142 61 I HA -0.274 3.908 4.170 0.020 0.000 0.240 61 I C 2.932 179.036 176.117 -0.021 0.000 1.078 61 I CA 1.535 62.844 61.300 0.015 0.000 1.343 61 I CB -0.229 37.799 38.000 0.046 0.000 1.046 61 I HN 0.386 nan 8.210 nan 0.000 0.405 62 R N 1.288 121.781 120.500 -0.013 0.000 2.112 62 R HA -0.302 4.050 4.340 0.020 0.000 0.242 62 R C 2.338 178.611 176.300 -0.046 0.000 1.137 62 R CA 2.384 58.466 56.100 -0.031 0.000 0.944 62 R CB -0.227 30.061 30.300 -0.020 0.000 0.857 62 R HN 0.104 nan 8.270 nan 0.000 0.435 63 K N -0.144 120.233 120.400 -0.039 0.000 2.002 63 K HA -0.077 4.255 4.320 0.020 0.000 0.209 63 K C 1.923 178.448 176.600 -0.125 0.000 1.048 63 K CA 2.436 58.691 56.287 -0.054 0.000 0.930 63 K CB -0.627 31.855 32.500 -0.030 0.000 0.714 63 K HN 0.200 nan 8.250 nan 0.000 0.438 64 T N 1.551 115.992 114.554 -0.187 0.000 2.684 64 T HA -0.151 4.211 4.350 0.020 0.000 0.267 64 T C 1.808 176.279 174.700 -0.381 0.000 1.036 64 T CA 1.649 63.499 62.100 -0.416 0.000 1.148 64 T CB -0.337 68.275 68.868 -0.427 0.000 0.863 64 T HN 0.128 nan 8.240 nan 0.000 0.436 65 L N 0.628 121.735 121.223 -0.192 0.000 2.043 65 L HA -0.164 4.188 4.340 0.020 0.000 0.212 65 L C 2.884 179.705 176.870 -0.082 0.000 1.075 65 L CA 1.554 56.327 54.840 -0.111 0.000 0.752 65 L CB -0.431 41.596 42.059 -0.054 0.000 0.891 65 L HN 0.368 nan 8.230 nan 0.000 0.432 66 E N -0.038 120.115 120.200 -0.078 0.000 2.051 66 E HA -0.250 4.112 4.350 0.020 0.000 0.192 66 E C 1.646 178.238 176.600 -0.015 0.000 0.991 66 E CA 1.532 57.908 56.400 -0.039 0.000 0.799 66 E CB 0.081 29.763 29.700 -0.031 0.000 0.748 66 E HN 0.471 nan 8.360 nan 0.000 0.449 67 D N 0.305 120.678 120.400 -0.044 0.000 2.149 67 D HA -0.165 4.487 4.640 0.020 0.000 0.198 67 D C 1.763 178.167 176.300 0.173 0.000 0.990 67 D CA 1.293 55.331 54.000 0.063 0.000 0.839 67 D CB -0.331 40.499 40.800 0.050 0.000 0.948 67 D HN 0.280 nan 8.370 nan 0.000 0.460 68 A N 0.885 123.758 122.820 0.089 0.000 2.019 68 A HA -0.127 4.205 4.320 0.020 0.000 0.219 68 A C 2.298 179.961 177.584 0.131 0.000 1.164 68 A CA 0.540 52.697 52.037 0.199 0.000 0.644 68 A CB -0.620 18.455 19.000 0.124 0.000 0.805 68 A HN 0.200 nan 8.150 nan 0.000 0.449 69 I N 0.557 121.171 120.570 0.074 0.000 2.132 69 I HA -0.321 3.860 4.170 0.020 0.000 0.238 69 I C -0.252 175.900 176.117 0.058 0.000 1.012 69 I CA 2.445 63.777 61.300 0.053 0.000 1.288 69 I CB -1.835 36.184 38.000 0.031 0.000 0.997 69 I HN 0.272 nan 8.210 nan 0.000 0.402 70 P HA -0.173 nan 4.420 nan 0.000 0.218 70 P C 1.820 179.151 177.300 0.052 0.000 1.146 70 P CA 1.715 64.846 63.100 0.051 0.000 0.813 70 P CB -0.228 31.504 31.700 0.053 0.000 0.778 71 L N -1.754 119.513 121.223 0.074 0.000 2.376 71 L HA -0.046 4.306 4.340 0.020 0.000 0.219 71 L C 2.307 179.214 176.870 0.061 0.000 1.133 71 L CA 0.758 55.638 54.840 0.067 0.000 0.816 71 L CB -0.544 41.573 42.059 0.096 0.000 0.933 71 L HN -0.114 nan 8.230 nan 0.000 0.449 72 V N -1.355 118.596 119.914 0.062 0.000 2.581 72 V HA 0.023 4.155 4.120 0.020 0.000 0.240 72 V C 1.249 177.367 176.094 0.040 0.000 1.054 72 V CA 0.053 62.387 62.300 0.055 0.000 1.076 72 V CB 0.326 32.184 31.823 0.059 0.000 0.748 72 V HN 0.009 nan 8.190 nan 0.000 0.474 73 V N 1.412 121.345 119.914 0.032 0.000 2.901 73 V HA 0.412 4.544 4.120 0.020 0.000 0.307 73 V C 1.687 177.791 176.094 0.017 0.000 1.084 73 V CA 1.205 63.518 62.300 0.021 0.000 1.184 73 V CB -0.310 31.523 31.823 0.016 0.000 0.941 73 V HN 0.736 nan 8.190 nan 0.000 0.493 74 G N 2.203 111.008 108.800 0.009 0.000 2.245 74 G HA2 -0.235 3.736 3.960 0.020 0.000 0.264 74 G HA3 -0.235 3.736 3.960 0.020 0.000 0.264 74 G C 0.321 175.225 174.900 0.006 0.000 0.985 74 G CA 0.226 45.328 45.100 0.005 0.000 0.625 74 G HN 0.597 nan 8.290 nan 0.000 0.536 75 K N 1.934 122.343 120.400 0.015 0.000 2.270 75 K HA 0.423 4.755 4.320 0.020 0.000 0.276 75 K C 1.017 177.626 176.600 0.016 0.000 1.023 75 K CA 0.479 56.778 56.287 0.021 0.000 0.955 75 K CB 0.951 33.473 32.500 0.036 0.000 0.975 75 K HN 0.545 nan 8.250 nan 0.000 0.471 76 T N -0.614 113.950 114.554 0.016 0.000 2.899 76 T HA 0.176 4.537 4.350 0.020 0.000 0.295 76 T C 1.821 176.544 174.700 0.039 0.000 1.033 76 T CA -0.698 61.407 62.100 0.008 0.000 1.084 76 T CB 0.492 69.364 68.868 0.007 0.000 0.979 76 T HN 0.439 nan 8.240 nan 0.000 0.532 77 L N 2.199 123.434 121.223 0.021 0.000 2.043 77 L HA -0.027 4.325 4.340 0.020 0.000 0.212 77 L C 2.975 179.953 176.870 0.179 0.000 1.075 77 L CA 1.868 56.745 54.840 0.061 0.000 0.752 77 L CB -1.303 40.753 42.059 -0.004 0.000 0.891 77 L HN 0.996 nan 8.230 nan 0.000 0.432 78 G N -0.325 108.564 108.800 0.148 0.000 2.498 78 G HA2 -0.193 3.779 3.960 0.020 0.000 0.219 78 G HA3 -0.193 3.779 3.960 0.020 0.000 0.219 78 G C 1.270 176.263 174.900 0.155 0.000 1.119 78 G CA 0.226 45.440 45.100 0.191 0.000 0.766 78 G HN 0.492 nan 8.290 nan 0.000 0.552 79 E N -0.150 120.118 120.200 0.114 0.000 2.502 79 E HA 0.013 4.375 4.350 0.020 0.000 0.194 79 E C 1.682 178.305 176.600 0.038 0.000 1.062 79 E CA -0.099 56.329 56.400 0.047 0.000 0.867 79 E CB -0.199 29.523 29.700 0.036 0.000 0.888 79 E HN 0.790 nan 8.360 nan 0.000 0.510 80 Y N 1.586 121.899 120.300 0.022 0.000 2.096 80 Y HA -0.333 4.229 4.550 0.019 0.000 0.278 80 Y C 1.768 177.687 175.900 0.032 0.000 1.192 80 Y CA 1.543 59.659 58.100 0.027 0.000 1.143 80 Y CB -0.367 38.109 38.460 0.028 0.000 0.963 80 Y HN -0.185 nan 8.280 nan 0.000 0.505 81 K N 0.219 120.161 120.400 -0.763 0.000 2.057 81 K HA -0.153 4.179 4.320 0.020 0.000 0.207 81 K C 1.869 178.353 176.600 -0.195 0.000 1.049 81 K CA 1.437 57.410 56.287 -0.524 0.000 0.931 81 K CB -0.236 31.927 32.500 -0.562 0.000 0.714 81 K HN 0.364 nan 8.250 nan 0.000 0.440 82 N N 0.587 119.198 118.700 -0.148 0.000 2.120 82 N HA -0.137 4.615 4.740 0.020 0.000 0.188 82 N C 1.844 177.341 175.510 -0.023 0.000 1.024 82 N CA 0.945 53.956 53.050 -0.066 0.000 0.852 82 N CB -0.452 38.007 38.487 -0.047 0.000 1.003 82 N HN -0.063 nan 8.380 nan 0.000 0.424 83 V N 1.771 121.684 119.914 -0.002 0.000 2.295 83 V HA -0.185 3.947 4.120 0.020 0.000 0.246 83 V C 2.381 178.506 176.094 0.052 0.000 1.049 83 V CA 1.243 63.566 62.300 0.038 0.000 1.024 83 V CB -0.555 31.310 31.823 0.069 0.000 0.648 83 V HN 0.229 nan 8.190 nan 0.000 0.447 84 L N -0.535 120.719 121.223 0.051 0.000 2.042 84 L HA -0.207 4.144 4.340 0.020 0.000 0.210 84 L C 2.606 179.513 176.870 0.061 0.000 1.076 84 L CA 2.076 56.960 54.840 0.073 0.000 0.749 84 L CB -1.086 41.023 42.059 0.083 0.000 0.893 84 L HN 0.323 nan 8.230 nan 0.000 0.432 85 T N 0.156 114.726 114.554 0.027 0.000 2.788 85 T HA -0.167 4.194 4.350 0.020 0.000 0.268 85 T C 1.811 176.526 174.700 0.025 0.000 1.044 85 T CA 1.376 63.490 62.100 0.023 0.000 1.139 85 T CB -0.187 68.679 68.868 -0.003 0.000 0.867 85 T HN 0.182 nan 8.240 nan 0.000 0.454 86 L N 1.269 122.504 121.223 0.020 0.000 1.994 86 L HA -0.051 4.301 4.340 0.020 0.000 0.208 86 L C 2.398 179.281 176.870 0.023 0.000 1.071 86 L CA 1.579 56.425 54.840 0.009 0.000 0.745 86 L CB -0.853 41.211 42.059 0.008 0.000 0.892 86 L HN 0.041 nan 8.230 nan 0.000 0.431 87 V N 0.472 120.435 119.914 0.082 0.000 2.231 87 V HA -0.399 3.733 4.120 0.020 0.000 0.250 87 V C 2.825 179.036 176.094 0.195 0.000 1.058 87 V CA 2.510 64.919 62.300 0.181 0.000 1.022 87 V CB -0.872 31.072 31.823 0.202 0.000 0.640 87 V HN 0.610 nan 8.190 nan 0.000 0.445 88 R N -0.111 120.473 120.500 0.141 0.000 2.117 88 R HA -0.222 4.130 4.340 0.020 0.000 0.243 88 R C 2.147 178.498 176.300 0.084 0.000 1.143 88 R CA 2.115 58.290 56.100 0.126 0.000 0.968 88 R CB -0.259 30.097 30.300 0.093 0.000 0.863 88 R HN 0.587 nan 8.270 nan 0.000 0.444 89 N N -0.468 118.250 118.700 0.031 0.000 2.148 89 N HA -0.081 4.671 4.740 0.020 0.000 0.186 89 N C 1.621 177.083 175.510 -0.080 0.000 1.031 89 N CA 1.844 54.887 53.050 -0.013 0.000 0.848 89 N CB -0.705 37.766 38.487 -0.026 0.000 1.005 89 N HN 0.155 nan 8.380 nan 0.000 0.427 90 T N 0.328 114.773 114.554 -0.182 0.000 2.760 90 T HA -0.116 4.246 4.350 0.020 0.000 0.269 90 T C 0.715 175.033 174.700 -0.636 0.000 1.047 90 T CA 1.186 63.001 62.100 -0.476 0.000 1.139 90 T CB -0.208 68.242 68.868 -0.696 0.000 0.855 90 T HN 0.207 nan 8.240 nan 0.000 0.471 91 F N -0.543 119.421 119.950 0.022 0.000 2.724 91 F HA 0.589 5.127 4.527 0.019 0.000 0.310 91 F C 1.745 177.558 175.800 0.021 0.000 1.107 91 F CA -0.891 57.124 58.000 0.024 0.000 1.218 91 F CB -0.333 38.685 39.000 0.030 0.000 1.042 91 F HN 0.012 nan 8.300 nan 0.000 0.540 92 A N 0.826 123.726 122.820 0.132 0.000 1.978 92 A HA -0.285 4.046 4.320 0.020 0.000 0.220 92 A C 1.897 179.527 177.584 0.077 0.000 1.170 92 A CA 2.327 54.420 52.037 0.094 0.000 0.636 92 A CB -0.977 18.056 19.000 0.055 0.000 0.810 92 A HN 0.558 nan 8.150 nan 0.000 0.448 93 D N -0.281 120.163 120.400 0.073 0.000 2.182 93 D HA -0.236 4.415 4.640 0.020 0.000 0.201 93 D C 1.731 178.070 176.300 0.065 0.000 0.986 93 D CA 1.367 55.401 54.000 0.058 0.000 0.847 93 D CB -0.426 40.404 40.800 0.049 0.000 0.942 93 D HN 0.542 nan 8.370 nan 0.000 0.467 94 R N -0.092 120.466 120.500 0.096 0.000 2.293 94 R HA -0.034 4.318 4.340 0.020 0.000 0.219 94 R C 0.411 176.743 176.300 0.053 0.000 1.091 94 R CA 1.053 57.202 56.100 0.082 0.000 1.004 94 R CB -0.146 30.218 30.300 0.106 0.000 0.865 94 R HN 0.265 nan 8.270 nan 0.000 0.469 95 D N -0.155 120.271 120.400 0.043 0.000 2.501 95 D HA 0.181 4.833 4.640 0.020 0.000 0.226 95 D C 0.942 177.243 176.300 0.002 0.000 1.198 95 D CA -0.043 53.967 54.000 0.017 0.000 0.830 95 D CB 0.771 41.574 40.800 0.006 0.000 1.014 95 D HN 0.120 nan 8.370 nan 0.000 0.496 96 A N 0.234 123.061 122.820 0.011 0.000 2.070 96 A HA -0.001 4.331 4.320 0.020 0.000 0.220 96 A C 2.169 179.748 177.584 -0.008 0.000 1.159 96 A CA 1.534 53.572 52.037 0.003 0.000 0.656 96 A CB -0.492 18.514 19.000 0.010 0.000 0.800 96 A HN 0.296 nan 8.150 nan 0.000 0.453 97 G N -1.463 107.330 108.800 -0.011 0.000 2.744 97 G HA2 0.401 4.373 3.960 0.020 0.000 0.211 97 G HA3 0.401 4.373 3.960 0.020 0.000 0.211 97 G C 1.075 175.951 174.900 -0.040 0.000 1.143 97 G CA 0.619 45.706 45.100 -0.021 0.000 0.788 97 G HN 1.562 nan 8.290 nan 0.000 0.534 98 G N 0.034 108.806 108.800 -0.047 0.000 2.598 98 G HA2 -0.322 3.650 3.960 0.020 0.000 0.244 98 G HA3 -0.322 3.650 3.960 0.020 0.000 0.244 98 G C 0.938 175.773 174.900 -0.108 0.000 1.302 98 G CA 0.443 45.498 45.100 -0.076 0.000 0.903 98 G HN 0.493 nan 8.290 nan 0.000 0.575 99 R N 0.648 121.058 120.500 -0.150 0.000 2.066 99 R HA 0.317 4.668 4.340 0.020 0.000 0.232 99 R C 1.576 177.760 176.300 -0.193 0.000 1.131 99 R CA 2.483 58.460 56.100 -0.207 0.000 0.955 99 R CB -0.697 29.436 30.300 -0.279 0.000 0.851 99 R HN 2.701 nan 8.270 nan 0.000 0.432 100 G N -0.836 107.871 108.800 -0.155 0.000 2.566 100 G HA2 -0.189 3.783 3.960 0.020 0.000 0.599 100 G HA3 -0.189 3.783 3.960 0.020 0.000 0.599 100 G C 0.051 174.871 174.900 -0.133 0.000 1.292 100 G CA -0.250 44.762 45.100 -0.146 0.000 0.922 100 G HN 0.166 nan 8.290 nan 0.000 0.514 101 L N 0.693 121.859 121.223 -0.094 0.000 2.554 101 L HA 0.149 4.501 4.340 0.020 0.000 0.225 101 L C 1.550 178.426 176.870 0.009 0.000 1.104 101 L CA 0.081 54.932 54.840 0.019 0.000 0.866 101 L CB -0.362 41.800 42.059 0.170 0.000 1.047 101 L HN 0.508 nan 8.230 nan 0.000 0.468 102 Q N 0.393 120.010 119.800 -0.306 0.000 2.722 102 Q HA -0.018 4.333 4.340 0.020 0.000 0.214 102 Q C 1.527 177.384 176.000 -0.239 0.000 1.109 102 Q CA 0.795 56.277 55.803 -0.535 0.000 1.066 102 Q CB 0.137 28.146 28.738 -1.215 0.000 1.290 102 Q HN 0.209 nan 8.270 nan 0.000 0.620 103 T N -3.010 111.519 114.554 -0.041 0.000 3.085 103 T HA 0.094 4.456 4.350 0.020 0.000 0.263 103 T C 0.727 175.583 174.700 0.261 0.000 1.127 103 T CA 0.358 62.572 62.100 0.191 0.000 1.103 103 T CB -0.321 68.746 68.868 0.332 0.000 0.921 103 T HN 0.435 nan 8.240 nan 0.000 0.510 104 F N -0.373 119.596 119.950 0.030 0.000 2.575 104 F HA 0.736 5.275 4.527 0.020 0.000 0.330 104 F C -0.388 175.382 175.800 -0.050 0.000 1.056 104 F CA -1.862 56.163 58.000 0.042 0.000 0.964 104 F CB 0.905 39.934 39.000 0.047 0.000 1.258 104 F HN -0.249 nan 8.300 nan 0.000 0.484 105 D N 1.810 122.223 120.400 0.021 0.000 2.277 105 D HA 0.224 4.875 4.640 0.020 0.000 0.249 105 D C 0.550 176.854 176.300 0.008 0.000 1.134 105 D CA -0.136 53.785 54.000 -0.132 0.000 0.863 105 D CB 1.555 42.205 40.800 -0.251 0.000 1.143 105 D HN 0.705 nan 8.370 nan 0.000 0.458 106 L N 3.166 124.327 121.223 -0.105 0.000 2.591 106 L HA 0.123 4.474 4.340 0.020 0.000 0.228 106 L C 1.419 178.318 176.870 0.049 0.000 1.133 106 L CA 0.035 54.861 54.840 -0.022 0.000 0.880 106 L CB -0.102 41.901 42.059 -0.092 0.000 1.033 106 L HN 0.118 nan 8.230 nan 0.000 0.450 107 R N -0.582 119.943 120.500 0.042 0.000 2.863 107 R HA 0.085 4.437 4.340 0.020 0.000 0.273 107 R C 0.863 177.267 176.300 0.173 0.000 1.057 107 R CA 0.479 56.592 56.100 0.021 0.000 1.191 107 R CB 0.548 30.772 30.300 -0.126 0.000 1.104 107 R HN -0.064 nan 8.270 nan 0.000 0.519 108 T N -1.051 113.564 114.554 0.102 0.000 3.321 108 T HA -0.011 4.350 4.350 0.020 0.000 0.251 108 T C 1.615 176.379 174.700 0.106 0.000 0.999 108 T CA 0.325 62.517 62.100 0.153 0.000 1.186 108 T CB 0.012 68.930 68.868 0.084 0.000 1.163 108 T HN 0.533 nan 8.240 nan 0.000 0.399 109 T N 2.886 117.475 114.554 0.057 0.000 2.720 109 T HA -0.059 4.303 4.350 0.020 0.000 0.268 109 T C 1.911 176.647 174.700 0.060 0.000 1.037 109 T CA 1.059 63.199 62.100 0.067 0.000 1.144 109 T CB -0.372 68.560 68.868 0.108 0.000 0.864 109 T HN 0.109 nan 8.240 nan 0.000 0.444 110 I N 0.930 121.494 120.570 -0.009 0.000 2.208 110 I HA -0.186 3.996 4.170 0.020 0.000 0.245 110 I C 2.094 178.204 176.117 -0.011 0.000 1.097 110 I CA 1.573 62.844 61.300 -0.049 0.000 1.363 110 I CB -0.390 37.520 38.000 -0.150 0.000 1.051 110 I HN 0.367 nan 8.210 nan 0.000 0.413 111 H N -1.355 117.794 119.070 0.130 0.000 2.357 111 H HA -0.102 4.466 4.556 0.020 0.000 0.301 111 H C 2.296 177.692 175.328 0.114 0.000 1.082 111 H CA 1.649 57.788 56.048 0.151 0.000 1.342 111 H CB -0.218 29.634 29.762 0.150 0.000 1.389 111 H HN 0.184 nan 8.280 nan 0.000 0.511 112 V N 0.269 120.302 119.914 0.199 0.000 2.282 112 V HA -0.289 3.842 4.120 0.020 0.000 0.249 112 V C 2.380 178.543 176.094 0.115 0.000 1.057 112 V CA 1.732 64.099 62.300 0.112 0.000 1.032 112 V CB -0.592 31.250 31.823 0.033 0.000 0.645 112 V HN 0.270 nan 8.190 nan 0.000 0.447 113 V N -0.148 119.839 119.914 0.121 0.000 2.261 113 V HA -0.294 3.838 4.120 0.020 0.000 0.246 113 V C 2.588 178.759 176.094 0.128 0.000 1.047 113 V CA 2.729 65.102 62.300 0.122 0.000 1.015 113 V CB -1.000 30.893 31.823 0.118 0.000 0.642 113 V HN 0.657 nan 8.190 nan 0.000 0.446 114 T N 0.226 114.866 114.554 0.143 0.000 2.665 114 T HA -0.188 4.174 4.350 0.020 0.000 0.268 114 T C 1.887 176.659 174.700 0.120 0.000 1.035 114 T CA 1.651 63.832 62.100 0.136 0.000 1.151 114 T CB -0.829 68.134 68.868 0.158 0.000 0.862 114 T HN 0.636 nan 8.240 nan 0.000 0.438 115 G N 1.402 110.285 108.800 0.138 0.000 2.491 115 G HA2 -0.186 3.786 3.960 0.020 0.000 0.218 115 G HA3 -0.186 3.786 3.960 0.020 0.000 0.218 115 G C 1.532 176.479 174.900 0.079 0.000 1.180 115 G CA 0.783 45.949 45.100 0.109 0.000 0.774 115 G HN 0.517 nan 8.290 nan 0.000 0.562 116 I N 0.417 121.037 120.570 0.084 0.000 2.315 116 I HA -0.096 4.086 4.170 0.020 0.000 0.248 116 I C 2.641 178.809 176.117 0.085 0.000 1.117 116 I CA 1.265 62.611 61.300 0.077 0.000 1.404 116 I CB -0.295 37.759 38.000 0.089 0.000 1.071 116 I HN 0.336 nan 8.210 nan 0.000 0.419 117 E N 1.762 122.024 120.200 0.103 0.000 2.058 117 E HA -0.282 4.079 4.350 0.020 0.000 0.194 117 E C 2.293 178.931 176.600 0.064 0.000 0.997 117 E CA 1.640 58.110 56.400 0.117 0.000 0.801 117 E CB -0.043 29.737 29.700 0.132 0.000 0.746 117 E HN 0.460 nan 8.360 nan 0.000 0.450 118 A N 1.258 124.106 122.820 0.046 0.000 1.908 118 A HA -0.170 4.161 4.320 0.020 0.000 0.218 118 A C 2.413 179.990 177.584 -0.011 0.000 1.181 118 A CA 2.214 54.257 52.037 0.010 0.000 0.627 118 A CB -0.875 18.134 19.000 0.015 0.000 0.818 118 A HN 0.459 nan 8.150 nan 0.000 0.445 119 A N -0.936 121.888 122.820 0.006 0.000 1.873 119 A HA -0.096 4.236 4.320 0.020 0.000 0.215 119 A C 2.189 179.761 177.584 -0.020 0.000 1.186 119 A CA 1.956 53.990 52.037 -0.005 0.000 0.616 119 A CB -0.503 18.503 19.000 0.009 0.000 0.823 119 A HN 0.421 nan 8.150 nan 0.000 0.442 120 M N -0.302 119.292 119.600 -0.010 0.000 2.108 120 M HA -0.114 4.378 4.480 0.020 0.000 0.261 120 M C 2.177 178.382 176.300 -0.158 0.000 1.066 120 M CA 1.352 56.627 55.300 -0.042 0.000 1.107 120 M CB -1.441 31.181 32.600 0.036 0.000 1.356 120 M HN 0.397 nan 8.290 nan 0.000 0.406 121 L N -0.455 120.666 121.223 -0.171 0.000 2.083 121 L HA -0.229 4.122 4.340 0.020 0.000 0.209 121 L C 2.242 179.012 176.870 -0.166 0.000 1.083 121 L CA 1.057 55.756 54.840 -0.235 0.000 0.752 121 L CB -0.692 41.270 42.059 -0.162 0.000 0.899 121 L HN 0.265 nan 8.230 nan 0.000 0.433 122 D N 0.437 120.771 120.400 -0.110 0.000 2.084 122 D HA -0.174 4.477 4.640 0.020 0.000 0.194 122 D C 2.328 178.594 176.300 -0.057 0.000 0.990 122 D CA 1.358 55.306 54.000 -0.087 0.000 0.826 122 D CB -0.050 40.715 40.800 -0.058 0.000 0.971 122 D HN 0.164 nan 8.370 nan 0.000 0.453 123 L N -0.129 121.075 121.223 -0.032 0.000 2.042 123 L HA -0.172 4.179 4.340 0.020 0.000 0.210 123 L C 2.557 179.451 176.870 0.040 0.000 1.076 123 L CA 0.560 55.417 54.840 0.027 0.000 0.749 123 L CB -0.474 41.597 42.059 0.019 0.000 0.893 123 L HN 0.166 nan 8.230 nan 0.000 0.432 124 L N 0.368 121.560 121.223 -0.051 0.000 2.017 124 L HA -0.101 4.251 4.340 0.020 0.000 0.208 124 L C 2.397 179.262 176.870 -0.009 0.000 1.073 124 L CA 2.200 57.008 54.840 -0.053 0.000 0.745 124 L CB -1.127 40.776 42.059 -0.259 0.000 0.894 124 L HN 0.151 nan 8.230 nan 0.000 0.432 125 G N -1.745 107.014 108.800 -0.067 0.000 2.432 125 G HA2 -0.254 3.717 3.960 0.020 0.000 0.219 125 G HA3 -0.254 3.717 3.960 0.020 0.000 0.219 125 G C 1.451 176.340 174.900 -0.019 0.000 1.135 125 G CA 0.751 45.812 45.100 -0.064 0.000 0.767 125 G HN 0.540 nan 8.290 nan 0.000 0.550 126 Q N -0.803 119.007 119.800 0.016 0.000 2.046 126 Q HA -0.095 4.256 4.340 0.020 0.000 0.200 126 Q C 2.308 178.409 176.000 0.169 0.000 0.975 126 Q CA 1.332 57.158 55.803 0.037 0.000 0.836 126 Q CB -0.252 28.469 28.738 -0.028 0.000 0.896 126 Q HN 0.655 nan 8.270 nan 0.000 0.428 127 H N 0.903 120.050 119.070 0.129 0.000 2.319 127 H HA -0.077 4.490 4.556 0.019 0.000 0.299 127 H C 1.629 176.997 175.328 0.066 0.000 1.092 127 H CA 1.563 57.676 56.048 0.109 0.000 1.302 127 H CB -0.218 29.576 29.762 0.052 0.000 1.373 127 H HN 0.123 nan 8.280 nan 0.000 0.497 128 L N -0.632 120.526 121.223 -0.108 0.000 2.478 128 L HA 0.080 4.432 4.340 0.020 0.000 0.223 128 L C 1.403 178.213 176.870 -0.100 0.000 1.140 128 L CA 0.615 55.349 54.840 -0.177 0.000 0.842 128 L CB -0.322 41.693 42.059 -0.074 0.000 0.953 128 L HN 0.681 nan 8.230 nan 0.000 0.452 129 G N 1.145 109.914 108.800 -0.052 0.000 2.246 129 G HA2 -0.221 3.751 3.960 0.020 0.000 0.273 129 G HA3 -0.221 3.751 3.960 0.020 0.000 0.273 129 G C 0.010 174.891 174.900 -0.031 0.000 1.055 129 G CA 0.358 45.438 45.100 -0.033 0.000 0.851 129 G HN 0.330 nan 8.290 nan 0.000 0.500 130 V N -3.113 116.779 119.914 -0.036 0.000 3.078 130 V HA 0.798 4.930 4.120 0.020 0.000 0.311 130 V C 0.286 176.350 176.094 -0.050 0.000 1.138 130 V CA -1.090 61.191 62.300 -0.033 0.000 1.007 130 V CB 1.667 33.471 31.823 -0.031 0.000 1.045 130 V HN 0.678 nan 8.190 nan 0.000 0.432 131 N N 0.789 119.469 118.700 -0.035 0.000 2.399 131 N HA 0.263 5.015 4.740 0.020 0.000 0.250 131 N C 0.760 176.161 175.510 -0.182 0.000 1.272 131 N CA -0.366 52.636 53.050 -0.080 0.000 0.928 131 N CB 1.759 40.309 38.487 0.105 0.000 1.158 131 N HN 0.464 nan 8.380 nan 0.000 0.463 132 V N 0.967 120.597 119.914 -0.473 0.000 2.392 132 V HA -0.274 3.858 4.120 0.020 0.000 0.249 132 V C 2.627 178.650 176.094 -0.118 0.000 1.059 132 V CA 2.309 64.393 62.300 -0.359 0.000 1.051 132 V CB -1.321 30.212 31.823 -0.483 0.000 0.658 132 V HN 0.916 nan 8.190 nan 0.000 0.455 133 A N -0.370 122.512 122.820 0.102 0.000 1.986 133 A HA -0.230 4.102 4.320 0.020 0.000 0.220 133 A C 2.407 180.020 177.584 0.048 0.000 1.171 133 A CA 2.269 54.409 52.037 0.172 0.000 0.640 133 A CB -0.577 18.574 19.000 0.252 0.000 0.811 133 A HN 0.536 nan 8.150 nan 0.000 0.451 134 S N -0.668 115.046 115.700 0.023 0.000 2.489 134 S HA 0.125 4.607 4.470 0.020 0.000 0.228 134 S C 1.318 175.911 174.600 -0.011 0.000 0.995 134 S CA 0.565 58.765 58.200 -0.001 0.000 0.934 134 S CB -0.174 63.023 63.200 -0.005 0.000 0.771 134 S HN 0.527 nan 8.310 nan 0.000 0.522 135 L N 0.884 122.094 121.223 -0.022 0.000 2.592 135 L HA 0.319 4.671 4.340 0.020 0.000 0.227 135 L C -0.245 176.631 176.870 0.011 0.000 1.127 135 L CA 0.272 55.103 54.840 -0.014 0.000 0.884 135 L CB -0.000 42.026 42.059 -0.055 0.000 1.065 135 L HN 0.176 nan 8.230 nan 0.000 0.457 136 L N -1.760 119.465 121.223 0.002 0.000 2.341 136 L HA 0.654 5.006 4.340 0.020 0.000 0.267 136 L C 1.177 178.035 176.870 -0.019 0.000 1.009 136 L CA -0.488 54.355 54.840 0.005 0.000 0.819 136 L CB 1.507 43.564 42.059 -0.002 0.000 1.323 136 L HN 0.108 nan 8.230 nan 0.000 0.425 137 G N 1.027 109.813 108.800 -0.023 0.000 2.672 137 G HA2 -0.334 3.638 3.960 0.020 0.000 0.324 137 G HA3 -0.334 3.638 3.960 0.020 0.000 0.324 137 G C 0.340 175.216 174.900 -0.039 0.000 1.286 137 G CA 0.655 45.727 45.100 -0.047 0.000 1.004 137 G HN 0.741 nan 8.290 nan 0.000 0.548 138 D N 3.065 123.431 120.400 -0.057 0.000 2.336 138 D HA 0.445 5.097 4.640 0.020 0.000 0.228 138 D C 1.356 177.631 176.300 -0.042 0.000 1.120 138 D CA 1.890 55.863 54.000 -0.045 0.000 0.839 138 D CB -0.222 40.547 40.800 -0.051 0.000 0.932 138 D HN 1.513 nan 8.370 nan 0.000 0.509 139 G N 1.035 109.811 108.800 -0.039 0.000 2.685 139 G HA2 -0.238 3.734 3.960 0.020 0.000 0.387 139 G HA3 -0.238 3.734 3.960 0.020 0.000 0.387 139 G C -0.342 174.536 174.900 -0.038 0.000 1.324 139 G CA -0.826 44.257 45.100 -0.030 0.000 0.878 139 G HN 0.260 nan 8.290 nan 0.000 0.527 140 Q N -0.161 119.625 119.800 -0.022 0.000 2.286 140 Q HA 0.276 4.628 4.340 0.020 0.000 0.290 140 Q C 1.162 177.135 176.000 -0.045 0.000 1.049 140 Q CA 0.615 56.405 55.803 -0.022 0.000 0.923 140 Q CB 0.389 29.125 28.738 -0.003 0.000 1.183 140 Q HN 0.513 nan 8.270 nan 0.000 0.383 141 Q N 2.856 122.619 119.800 -0.062 0.000 2.353 141 Q HA 0.140 4.492 4.340 0.020 0.000 0.240 141 Q C -0.177 175.786 176.000 -0.062 0.000 0.868 141 Q CA 0.676 56.431 55.803 -0.079 0.000 0.944 141 Q CB 0.866 29.529 28.738 -0.125 0.000 1.104 141 Q HN 0.687 nan 8.270 nan 0.000 0.531 142 R N -0.968 119.502 120.500 -0.049 0.000 2.739 142 R HA 0.499 4.851 4.340 0.020 0.000 0.271 142 R C 0.320 176.599 176.300 -0.036 0.000 1.010 142 R CA -0.084 55.994 56.100 -0.037 0.000 0.897 142 R CB 0.583 30.865 30.300 -0.029 0.000 1.236 142 R HN -0.106 nan 8.270 nan 0.000 0.466 143 S N -1.057 114.622 115.700 -0.035 0.000 2.511 143 S HA 0.041 4.523 4.470 0.020 0.000 0.214 143 S C 0.049 174.615 174.600 -0.056 0.000 0.997 143 S CA -0.044 58.129 58.200 -0.046 0.000 0.908 143 S CB -0.208 62.968 63.200 -0.041 0.000 0.803 143 S HN 0.702 nan 8.310 nan 0.000 0.504 144 E N 0.074 120.252 120.200 -0.037 0.000 2.390 144 E HA 0.619 4.981 4.350 0.020 0.000 0.277 144 E C -1.810 174.792 176.600 0.003 0.000 0.939 144 E CA -1.166 55.216 56.400 -0.030 0.000 0.769 144 E CB 2.027 31.712 29.700 -0.025 0.000 1.251 144 E HN -0.017 nan 8.360 nan 0.000 0.450 145 V N 1.427 121.358 119.914 0.027 0.000 2.448 145 V HA 0.276 4.408 4.120 0.020 0.000 0.295 145 V C -0.150 175.999 176.094 0.092 0.000 1.025 145 V CA -0.772 61.572 62.300 0.074 0.000 0.859 145 V CB 1.332 33.223 31.823 0.114 0.000 0.988 145 V HN 0.789 nan 8.190 nan 0.000 0.431 146 E N 5.025 125.278 120.200 0.087 0.000 2.259 146 E HA 0.369 4.731 4.350 0.020 0.000 0.281 146 E C -0.686 175.980 176.600 0.111 0.000 1.037 146 E CA -0.503 55.951 56.400 0.089 0.000 0.854 146 E CB 0.650 30.386 29.700 0.060 0.000 1.051 146 E HN 0.493 nan 8.360 nan 0.000 0.409 147 M N 4.012 123.706 119.600 0.157 0.000 2.598 147 M HA 0.324 4.816 4.480 0.020 0.000 0.317 147 M C -0.535 175.810 176.300 0.075 0.000 1.201 147 M CA -1.138 54.261 55.300 0.164 0.000 0.971 147 M CB 0.995 33.787 32.600 0.320 0.000 1.657 147 M HN 0.416 nan 8.290 nan 0.000 0.470 148 L N -0.174 120.948 121.223 -0.168 0.000 2.358 148 L HA 0.955 5.307 4.340 0.020 0.000 0.268 148 L C 0.437 176.626 176.870 -1.135 0.000 1.032 148 L CA -0.690 53.849 54.840 -0.503 0.000 0.805 148 L CB 0.058 41.890 42.059 -0.378 0.000 1.253 148 L HN 0.720 nan 8.230 nan 0.000 0.452 149 G N -0.094 107.760 108.800 -1.577 0.000 2.393 149 G HA2 0.292 4.264 3.960 0.020 0.000 0.311 149 G HA3 0.292 4.264 3.960 0.020 0.000 0.311 149 G C -1.114 173.562 174.900 -0.373 0.000 1.067 149 G CA -0.159 44.027 45.100 -1.524 0.000 1.000 149 G HN 0.544 nan 8.290 nan 0.000 0.422 150 Y N 4.960 125.057 120.300 -0.337 0.000 2.627 150 Y HA 0.345 4.907 4.550 0.021 0.000 0.347 150 Y C 0.454 176.492 175.900 0.231 0.000 1.099 150 Y CA -1.483 56.574 58.100 -0.072 0.000 1.408 150 Y CB -0.202 38.233 38.460 -0.042 0.000 1.247 150 Y HN 0.316 nan 8.280 nan 0.000 0.506 151 L N 5.196 126.675 121.223 0.427 0.000 2.418 151 L HA 0.433 4.784 4.340 0.020 0.000 0.265 151 L C -0.645 176.321 176.870 0.160 0.000 1.143 151 L CA -0.278 54.793 54.840 0.386 0.000 0.809 151 L CB 0.722 42.858 42.059 0.128 0.000 1.124 151 L HN 0.311 nan 8.230 nan 0.000 0.456 152 F N -0.170 119.873 119.950 0.155 0.000 2.626 152 F HA 0.455 4.995 4.527 0.020 0.000 0.311 152 F C -0.333 175.378 175.800 -0.148 0.000 1.088 152 F CA -0.545 57.390 58.000 -0.108 0.000 0.949 152 F CB 1.711 40.471 39.000 -0.400 0.000 1.322 152 F HN 0.089 nan 8.300 nan 0.000 0.461 153 F N 2.036 122.093 119.950 0.179 0.000 2.456 153 F HA 0.438 4.976 4.527 0.019 0.000 0.358 153 F C 0.082 175.905 175.800 0.039 0.000 1.095 153 F CA -0.510 57.552 58.000 0.103 0.000 1.216 153 F CB 0.719 39.758 39.000 0.066 0.000 1.125 153 F HN -0.084 nan 8.300 nan 0.000 0.549 154 V N 3.963 123.989 119.914 0.187 0.000 2.370 154 V HA 0.533 4.665 4.120 0.020 0.000 0.283 154 V C 0.653 176.738 176.094 -0.015 0.000 1.023 154 V CA -0.929 61.377 62.300 0.010 0.000 0.857 154 V CB 1.023 32.848 31.823 0.004 0.000 0.985 154 V HN 0.909 nan 8.190 nan 0.000 0.443 155 G N 2.523 111.256 108.800 -0.111 0.000 2.651 155 G HA2 0.133 4.105 3.960 0.020 0.000 0.260 155 G HA3 0.133 4.105 3.960 0.020 0.000 0.260 155 G C 0.016 174.823 174.900 -0.155 0.000 1.216 155 G CA -0.386 44.640 45.100 -0.124 0.000 0.913 155 G HN 0.673 nan 8.290 nan 0.000 0.535 156 N N -0.156 118.469 118.700 -0.125 0.000 2.469 156 N HA 0.039 4.791 4.740 0.020 0.000 0.239 156 N C 1.881 177.292 175.510 -0.164 0.000 1.053 156 N CA -0.611 52.368 53.050 -0.117 0.000 0.937 156 N CB 0.661 39.111 38.487 -0.062 0.000 1.163 156 N HN 0.593 nan 8.380 nan 0.000 0.509 157 R N 3.139 123.490 120.500 -0.248 0.000 2.127 157 R HA -0.127 4.225 4.340 0.020 0.000 0.238 157 R C 0.851 177.106 176.300 -0.076 0.000 1.134 157 R CA 1.095 57.038 56.100 -0.262 0.000 0.975 157 R CB -0.245 29.901 30.300 -0.257 0.000 0.865 157 R HN 0.398 nan 8.270 nan 0.000 0.447 158 K N 0.837 121.197 120.400 -0.068 0.000 2.280 158 K HA -0.028 4.304 4.320 0.020 0.000 0.202 158 K C 1.842 178.417 176.600 -0.041 0.000 1.047 158 K CA 1.163 57.425 56.287 -0.042 0.000 0.942 158 K CB -0.035 32.444 32.500 -0.035 0.000 0.739 158 K HN 0.326 nan 8.250 nan 0.000 0.457 159 A N 1.550 124.344 122.820 -0.044 0.000 2.238 159 A HA -0.019 4.313 4.320 0.020 0.000 0.208 159 A C 0.896 178.463 177.584 -0.028 0.000 1.177 159 A CA 0.651 52.675 52.037 -0.022 0.000 0.804 159 A CB -0.297 18.698 19.000 -0.010 0.000 0.823 159 A HN 0.356 nan 8.150 nan 0.000 0.482 160 T N -4.839 109.665 114.554 -0.082 0.000 2.901 160 T HA 0.589 4.951 4.350 0.020 0.000 0.293 160 T C -2.814 171.731 174.700 -0.258 0.000 1.084 160 T CA -1.464 60.487 62.100 -0.248 0.000 1.008 160 T CB 2.193 70.931 68.868 -0.217 0.000 1.170 160 T HN -0.073 nan 8.240 nan 0.000 0.509 161 P HA 0.332 nan 4.420 nan 0.000 0.261 161 P C -0.106 177.032 177.300 -0.270 0.000 1.352 161 P CA -0.244 62.677 63.100 -0.297 0.000 0.891 161 P CB -0.022 31.493 31.700 -0.309 0.000 1.383 162 L N 2.179 123.225 121.223 -0.294 0.000 2.350 162 L HA 0.294 4.646 4.340 0.020 0.000 0.275 162 L C -1.469 175.238 176.870 -0.272 0.000 1.099 162 L CA -2.272 52.389 54.840 -0.298 0.000 0.808 162 L CB 0.457 42.279 42.059 -0.396 0.000 1.149 162 L HN -0.238 nan 8.230 nan 0.000 0.442 163 P HA -0.041 nan 4.420 nan 0.000 0.251 163 P C -0.890 176.184 177.300 -0.378 0.000 1.624 163 P CA 0.125 63.060 63.100 -0.276 0.000 0.907 163 P CB -0.701 30.879 31.700 -0.201 0.000 1.867 164 Y N 0.170 120.341 120.300 -0.215 0.000 2.465 164 Y HA 0.282 4.843 4.550 0.019 0.000 0.331 164 Y C 1.846 177.653 175.900 -0.155 0.000 1.102 164 Y CA -0.016 57.972 58.100 -0.187 0.000 1.358 164 Y CB -0.062 38.318 38.460 -0.134 0.000 1.213 164 Y HN 0.164 nan 8.280 nan 0.000 0.525 165 Q N 1.950 121.743 119.800 -0.012 0.000 2.584 165 Q HA 0.547 4.898 4.340 0.020 0.000 0.235 165 Q C 0.025 175.828 176.000 -0.329 0.000 1.079 165 Q CA 0.212 55.917 55.803 -0.163 0.000 0.977 165 Q CB 0.437 29.057 28.738 -0.197 0.000 1.293 165 Q HN 0.840 nan 8.270 nan 0.000 0.553 166 S N -1.358 114.024 115.700 -0.530 0.000 2.588 166 S HA 0.586 5.068 4.470 0.020 0.000 0.269 166 S C -0.901 173.367 174.600 -0.554 0.000 1.157 166 S CA -0.597 57.182 58.200 -0.701 0.000 0.824 166 S CB 1.365 64.396 63.200 -0.282 0.000 1.126 166 S HN 0.724 nan 8.310 nan 0.000 0.464 167 Q N 0.402 119.976 119.800 -0.376 0.000 2.563 167 Q HA 0.285 4.637 4.340 0.020 0.000 0.367 167 Q C -2.239 173.738 176.000 -0.038 0.000 0.845 167 Q CA -1.752 53.965 55.803 -0.145 0.000 1.077 167 Q CB 1.035 29.736 28.738 -0.062 0.000 1.409 167 Q HN 0.530 nan 8.270 nan 0.000 0.396 168 P HA -0.232 nan 4.420 nan 0.000 0.217 168 P C 0.033 177.330 177.300 -0.007 0.000 1.148 168 P CA 1.734 64.821 63.100 -0.022 0.000 0.834 168 P CB 0.079 31.759 31.700 -0.034 0.000 0.783 169 D N -2.561 117.833 120.400 -0.010 0.000 2.593 169 D HA 0.074 4.726 4.640 0.020 0.000 0.241 169 D C 0.093 176.403 176.300 0.016 0.000 1.257 169 D CA -0.543 53.458 54.000 0.002 0.000 0.828 169 D CB -0.470 40.328 40.800 -0.003 0.000 1.049 169 D HN 0.025 nan 8.370 nan 0.000 0.490 170 D N 0.669 121.088 120.400 0.032 0.000 2.382 170 D HA -0.006 4.646 4.640 0.020 0.000 0.245 170 D C 1.121 177.456 176.300 0.058 0.000 1.120 170 D CA 0.040 54.079 54.000 0.066 0.000 0.890 170 D CB 1.556 42.434 40.800 0.130 0.000 1.201 170 D HN 0.119 nan 8.370 nan 0.000 0.433 171 S N 2.029 117.762 115.700 0.055 0.000 2.402 171 S HA -0.111 4.371 4.470 0.020 0.000 0.229 171 S C 1.445 176.052 174.600 0.012 0.000 1.021 171 S CA -0.162 58.055 58.200 0.028 0.000 0.974 171 S CB -0.292 62.921 63.200 0.022 0.000 0.800 171 S HN 0.580 nan 8.310 nan 0.000 0.484 172 C N 3.713 123.026 119.300 0.021 0.000 2.555 172 C HA 0.256 4.727 4.460 0.020 0.000 0.385 172 C C 1.493 176.468 174.990 -0.025 0.000 1.296 172 C CA -0.720 58.251 59.018 -0.078 0.000 1.757 172 C CB -1.039 26.507 27.740 -0.324 0.000 2.445 172 C HN 0.374 nan 8.230 nan 0.000 0.571 173 D N 3.048 123.438 120.400 -0.016 0.000 2.149 173 D HA -0.176 4.476 4.640 0.020 0.000 0.194 173 D C 1.659 178.000 176.300 0.067 0.000 1.001 173 D CA 1.726 55.746 54.000 0.033 0.000 0.849 173 D CB -0.286 40.544 40.800 0.050 0.000 0.939 173 D HN 0.936 nan 8.370 nan 0.000 0.449 174 W N 0.511 121.740 121.300 -0.117 0.000 2.354 174 W HA -0.290 4.381 4.660 0.020 0.000 0.315 174 W C 1.749 178.291 176.519 0.038 0.000 1.206 174 W CA 0.870 58.161 57.345 -0.090 0.000 1.290 174 W CB -0.556 28.794 29.460 -0.182 0.000 1.152 174 W HN -0.004 nan 8.180 nan 0.000 0.489 175 Y N 1.045 121.185 120.300 -0.267 0.000 2.241 175 Y HA -0.233 4.329 4.550 0.019 0.000 0.286 175 Y C 2.829 178.600 175.900 -0.215 0.000 1.166 175 Y CA 1.972 59.884 58.100 -0.313 0.000 1.203 175 Y CB -1.327 37.096 38.460 -0.062 0.000 0.977 175 Y HN 0.166 nan 8.280 nan 0.000 0.529 176 R N 0.029 120.554 120.500 0.041 0.000 2.075 176 R HA -0.020 4.332 4.340 0.020 0.000 0.220 176 R C 2.094 178.389 176.300 -0.008 0.000 1.118 176 R CA 0.735 56.874 56.100 0.066 0.000 0.986 176 R CB -0.477 29.854 30.300 0.051 0.000 0.884 176 R HN 0.271 nan 8.270 nan 0.000 0.439 177 L N 1.892 123.057 121.223 -0.098 0.000 2.191 177 L HA -0.115 4.237 4.340 0.020 0.000 0.212 177 L C 2.519 179.246 176.870 -0.238 0.000 1.103 177 L CA 1.407 56.182 54.840 -0.107 0.000 0.769 177 L CB -0.420 41.621 42.059 -0.031 0.000 0.908 177 L HN 0.309 nan 8.230 nan 0.000 0.438 178 R N -0.881 119.252 120.500 -0.611 0.000 2.377 178 R HA -0.132 4.220 4.340 0.020 0.000 0.207 178 R C 1.093 177.097 176.300 -0.492 0.000 1.075 178 R CA 1.106 56.737 56.100 -0.782 0.000 1.035 178 R CB -0.509 28.835 30.300 -1.594 0.000 0.857 178 R HN 0.516 nan 8.270 nan 0.000 0.475 179 H N -0.108 118.880 119.070 -0.136 0.000 2.827 179 H HA 0.256 4.824 4.556 0.020 0.000 0.269 179 H C -0.274 175.001 175.328 -0.088 0.000 1.031 179 H CA -0.260 55.734 56.048 -0.090 0.000 1.202 179 H CB 0.677 30.385 29.762 -0.089 0.000 1.511 179 H HN 0.178 nan 8.280 nan 0.000 0.517 180 E N 1.834 122.047 120.200 0.021 0.000 2.216 180 E HA 0.091 4.453 4.350 0.020 0.000 0.279 180 E C 0.256 176.856 176.600 -0.000 0.000 0.997 180 E CA -0.431 55.972 56.400 0.006 0.000 0.817 180 E CB 1.956 31.663 29.700 0.012 0.000 1.096 180 E HN 0.340 nan 8.360 nan 0.000 0.393 181 E N 1.279 121.471 120.200 -0.014 0.000 2.534 181 E HA 0.098 4.460 4.350 0.020 0.000 0.264 181 E C -1.092 175.537 176.600 0.048 0.000 0.981 181 E CA 0.175 56.574 56.400 -0.001 0.000 0.948 181 E CB 0.371 30.064 29.700 -0.012 0.000 0.934 181 E HN 0.477 nan 8.360 nan 0.000 0.459 182 A N 6.152 129.028 122.820 0.093 0.000 2.741 182 A HA 0.299 4.631 4.320 0.020 0.000 0.298 182 A C -0.459 177.290 177.584 0.275 0.000 1.153 182 A CA -0.651 51.477 52.037 0.152 0.000 0.816 182 A CB 0.802 19.891 19.000 0.148 0.000 1.396 182 A HN 0.572 nan 8.150 nan 0.000 0.407 183 M N 1.583 121.326 119.600 0.238 0.000 2.603 183 M HA 0.193 4.685 4.480 0.020 0.000 0.380 183 M C 0.286 176.719 176.300 0.222 0.000 1.158 183 M CA 0.439 55.888 55.300 0.248 0.000 0.921 183 M CB -0.227 32.410 32.600 0.060 0.000 1.417 183 M HN 0.857 nan 8.290 nan 0.000 0.523 184 T N -3.601 111.124 114.554 0.285 0.000 2.868 184 T HA 0.540 4.902 4.350 0.020 0.000 0.306 184 T C -2.629 172.205 174.700 0.224 0.000 1.224 184 T CA -1.285 60.945 62.100 0.216 0.000 1.012 184 T CB 2.877 71.815 68.868 0.116 0.000 1.221 184 T HN -0.261 nan 8.240 nan 0.000 0.499 185 P HA -0.091 nan 4.420 nan 0.000 0.214 185 P C 1.056 178.401 177.300 0.075 0.000 1.163 185 P CA 1.284 64.459 63.100 0.125 0.000 0.889 185 P CB -0.081 31.680 31.700 0.102 0.000 0.790 186 D N -0.734 119.705 120.400 0.064 0.000 2.158 186 D HA -0.174 4.478 4.640 0.020 0.000 0.197 186 D C 1.979 178.309 176.300 0.050 0.000 0.995 186 D CA 1.809 55.834 54.000 0.042 0.000 0.846 186 D CB -0.838 39.985 40.800 0.038 0.000 0.941 186 D HN 0.114 nan 8.370 nan 0.000 0.456 187 A N 0.327 123.191 122.820 0.074 0.000 1.898 187 A HA -0.103 4.229 4.320 0.020 0.000 0.216 187 A C 2.540 180.169 177.584 0.075 0.000 1.181 187 A CA 1.062 53.148 52.037 0.081 0.000 0.620 187 A CB -0.644 18.421 19.000 0.109 0.000 0.819 187 A HN 0.152 nan 8.150 nan 0.000 0.442 188 V N -0.281 119.667 119.914 0.057 0.000 2.358 188 V HA -0.212 3.919 4.120 0.020 0.000 0.246 188 V C 2.577 178.674 176.094 0.006 0.000 1.047 188 V CA 1.924 64.221 62.300 -0.005 0.000 1.035 188 V CB -0.631 31.128 31.823 -0.106 0.000 0.658 188 V HN 0.370 nan 8.190 nan 0.000 0.452 189 V N 0.325 120.245 119.914 0.011 0.000 2.407 189 V HA -0.280 3.851 4.120 0.020 0.000 0.248 189 V C 3.053 179.170 176.094 0.038 0.000 1.055 189 V CA 2.584 64.888 62.300 0.006 0.000 1.049 189 V CB -1.183 30.629 31.823 -0.019 0.000 0.662 189 V HN 0.649 nan 8.190 nan 0.000 0.455 190 R N -0.249 120.282 120.500 0.052 0.000 2.092 190 R HA -0.021 4.331 4.340 0.020 0.000 0.231 190 R C 2.146 178.523 176.300 0.129 0.000 1.119 190 R CA 1.732 57.878 56.100 0.077 0.000 0.970 190 R CB -1.133 29.207 30.300 0.066 0.000 0.864 190 R HN 0.551 nan 8.270 nan 0.000 0.440 191 L N -0.053 121.252 121.223 0.137 0.000 1.989 191 L HA -0.174 4.178 4.340 0.020 0.000 0.211 191 L C 3.188 180.185 176.870 0.212 0.000 1.071 191 L CA 1.590 56.564 54.840 0.223 0.000 0.749 191 L CB -0.641 41.549 42.059 0.219 0.000 0.890 191 L HN 0.531 nan 8.230 nan 0.000 0.431 192 A N -0.228 122.637 122.820 0.076 0.000 1.883 192 A HA -0.265 4.067 4.320 0.020 0.000 0.217 192 A C 2.078 179.786 177.584 0.207 0.000 1.186 192 A CA 1.927 53.922 52.037 -0.071 0.000 0.624 192 A CB -0.591 18.171 19.000 -0.397 0.000 0.822 192 A HN 0.474 nan 8.150 nan 0.000 0.444 193 E N -0.375 120.000 120.200 0.293 0.000 2.070 193 E HA -0.188 4.174 4.350 0.020 0.000 0.197 193 E C 2.365 179.157 176.600 0.320 0.000 1.004 193 E CA 1.153 57.770 56.400 0.363 0.000 0.805 193 E CB -0.340 29.467 29.700 0.179 0.000 0.744 193 E HN 0.630 nan 8.360 nan 0.000 0.451 194 A N 1.486 124.458 122.820 0.252 0.000 1.865 194 A HA -0.186 4.146 4.320 0.020 0.000 0.217 194 A C 2.439 180.132 177.584 0.182 0.000 1.191 194 A CA 2.004 54.187 52.037 0.243 0.000 0.623 194 A CB -0.934 18.265 19.000 0.332 0.000 0.826 194 A HN 0.320 nan 8.150 nan 0.000 0.444 195 A N -1.557 121.346 122.820 0.139 0.000 1.940 195 A HA -0.167 4.165 4.320 0.020 0.000 0.219 195 A C 2.154 179.835 177.584 0.161 0.000 1.176 195 A CA 1.936 53.925 52.037 -0.081 0.000 0.631 195 A CB -0.866 18.049 19.000 -0.142 0.000 0.814 195 A HN 0.825 nan 8.150 nan 0.000 0.446 196 Y N 0.579 121.003 120.300 0.208 0.000 2.114 196 Y HA -0.220 4.342 4.550 0.020 0.000 0.284 196 Y C 2.299 178.209 175.900 0.017 0.000 1.143 196 Y CA 2.171 60.381 58.100 0.184 0.000 1.135 196 Y CB -0.620 38.039 38.460 0.333 0.000 0.980 196 Y HN 0.532 nan 8.280 nan 0.000 0.499 197 E N -0.053 120.088 120.200 -0.098 0.000 2.097 197 E HA -0.339 4.023 4.350 0.020 0.000 0.196 197 E C 2.103 178.473 176.600 -0.383 0.000 1.000 197 E CA 1.932 58.171 56.400 -0.269 0.000 0.804 197 E CB -0.172 29.486 29.700 -0.071 0.000 0.740 197 E HN 0.362 nan 8.360 nan 0.000 0.454 198 K N -0.665 119.484 120.400 -0.418 0.000 2.137 198 K HA -0.077 4.255 4.320 0.020 0.000 0.202 198 K C 1.187 177.277 176.600 -0.850 0.000 1.052 198 K CA 1.395 57.260 56.287 -0.703 0.000 0.961 198 K CB -0.097 31.819 32.500 -0.974 0.000 0.741 198 K HN 0.249 nan 8.250 nan 0.000 0.452 199 Y N -1.497 118.495 120.300 -0.513 0.000 2.426 199 Y HA 0.305 4.867 4.550 0.020 0.000 0.249 199 Y C 1.021 176.459 175.900 -0.770 0.000 1.103 199 Y CA -0.105 57.584 58.100 -0.685 0.000 1.256 199 Y CB 1.196 39.065 38.460 -0.985 0.000 1.208 199 Y HN 0.174 nan 8.280 nan 0.000 0.519 200 G N 0.874 109.347 108.800 -0.545 0.000 2.198 200 G HA2 -0.305 3.667 3.960 0.020 0.000 0.257 200 G HA3 -0.305 3.667 3.960 0.020 0.000 0.257 200 G C -0.178 174.628 174.900 -0.157 0.000 1.042 200 G CA -0.364 44.477 45.100 -0.431 0.000 0.791 200 G HN 0.142 nan 8.290 nan 0.000 0.502 201 F N 0.138 120.117 119.950 0.048 0.000 2.626 201 F HA 0.184 4.723 4.527 0.020 0.000 0.354 201 F C 1.670 177.363 175.800 -0.179 0.000 1.168 201 F CA 0.501 58.386 58.000 -0.192 0.000 1.368 201 F CB 0.400 39.006 39.000 -0.657 0.000 1.092 201 F HN 0.071 nan 8.300 nan 0.000 0.612 202 N N 0.260 118.926 118.700 -0.057 0.000 2.463 202 N HA 0.021 4.773 4.740 0.020 0.000 0.183 202 N C -0.499 174.850 175.510 -0.268 0.000 1.064 202 N CA 0.422 53.417 53.050 -0.092 0.000 0.879 202 N CB 0.229 38.710 38.487 -0.011 0.000 1.148 202 N HN 0.489 nan 8.380 nan 0.000 0.451 203 D N -0.276 119.865 120.400 -0.432 0.000 2.350 203 D HA 0.495 5.147 4.640 0.020 0.000 0.238 203 D C -0.713 175.033 176.300 -0.922 0.000 0.989 203 D CA -0.230 53.497 54.000 -0.454 0.000 0.921 203 D CB 1.646 42.325 40.800 -0.202 0.000 1.297 203 D HN -0.159 nan 8.370 nan 0.000 0.490 204 F N -0.087 119.720 119.950 -0.239 0.000 2.643 204 F HA 0.428 4.967 4.527 0.019 0.000 0.314 204 F C 0.088 175.725 175.800 -0.272 0.000 1.096 204 F CA -1.005 56.814 58.000 -0.301 0.000 0.953 204 F CB 2.252 41.085 39.000 -0.278 0.000 1.345 204 F HN -0.023 nan 8.300 nan 0.000 0.468 205 K N 1.630 121.988 120.400 -0.069 0.000 2.427 205 K HA 0.731 5.063 4.320 0.020 0.000 0.252 205 K C -2.286 174.243 176.600 -0.119 0.000 0.931 205 K CA -0.785 55.385 56.287 -0.195 0.000 0.793 205 K CB 2.324 34.557 32.500 -0.444 0.000 1.211 205 K HN 0.618 nan 8.250 nan 0.000 0.426 206 L N 3.556 124.694 121.223 -0.141 0.000 2.313 206 L HA 0.451 4.803 4.340 0.020 0.000 0.283 206 L C -0.860 175.916 176.870 -0.157 0.000 1.013 206 L CA -0.344 54.407 54.840 -0.147 0.000 0.816 206 L CB 1.286 43.256 42.059 -0.148 0.000 1.236 206 L HN 0.657 nan 8.230 nan 0.000 0.419 207 K N 3.354 123.598 120.400 -0.259 0.000 2.379 207 K HA 0.612 4.943 4.320 0.020 0.000 0.284 207 K C 0.137 176.746 176.600 0.015 0.000 1.044 207 K CA 0.334 56.481 56.287 -0.232 0.000 0.974 207 K CB 0.743 32.841 32.500 -0.670 0.000 0.962 207 K HN 0.802 nan 8.250 nan 0.000 0.474 208 G N 1.379 110.219 108.800 0.066 0.000 2.971 208 G HA2 0.491 4.463 3.960 0.020 0.000 0.235 208 G HA3 0.491 4.463 3.960 0.020 0.000 0.235 208 G C 0.237 175.221 174.900 0.140 0.000 1.351 208 G CA -0.640 44.573 45.100 0.189 0.000 1.039 208 G HN 1.087 nan 8.290 nan 0.000 0.563 209 G N -2.397 106.480 108.800 0.128 0.000 2.160 209 G HA2 -0.141 3.830 3.960 0.020 0.000 0.244 209 G HA3 -0.141 3.830 3.960 0.020 0.000 0.244 209 G C 0.580 175.574 174.900 0.157 0.000 1.022 209 G CA 0.684 45.849 45.100 0.108 0.000 0.741 209 G HN 1.077 nan 8.290 nan 0.000 0.508 210 V N -0.670 119.323 119.914 0.133 0.000 2.840 210 V HA 0.433 4.565 4.120 0.020 0.000 0.234 210 V C 1.701 177.788 176.094 -0.013 0.000 1.159 210 V CA 1.491 63.825 62.300 0.056 0.000 1.194 210 V CB -0.082 31.741 31.823 0.001 0.000 0.971 210 V HN 0.344 nan 8.190 nan 0.000 0.494 211 L N -0.429 120.735 121.223 -0.099 0.000 2.421 211 L HA 0.759 5.111 4.340 0.020 0.000 0.267 211 L C 0.429 177.321 176.870 0.038 0.000 1.036 211 L CA -0.735 54.054 54.840 -0.084 0.000 0.829 211 L CB 0.567 42.495 42.059 -0.218 0.000 1.437 211 L HN 0.177 nan 8.230 nan 0.000 0.488 212 A N -0.047 122.785 122.820 0.020 0.000 2.511 212 A HA 0.326 4.658 4.320 0.020 0.000 0.242 212 A C 1.233 178.854 177.584 0.062 0.000 1.069 212 A CA 0.383 52.445 52.037 0.041 0.000 0.763 212 A CB 0.086 19.078 19.000 -0.014 0.000 1.001 212 A HN 0.915 nan 8.150 nan 0.000 0.498 213 G N 1.018 109.850 108.800 0.053 0.000 2.476 213 G HA2 -0.280 3.691 3.960 0.020 0.000 0.218 213 G HA3 -0.280 3.691 3.960 0.020 0.000 0.218 213 G C 1.234 176.041 174.900 -0.154 0.000 1.164 213 G CA 1.426 46.480 45.100 -0.077 0.000 0.768 213 G HN 0.848 nan 8.290 nan 0.000 0.560 214 E N 0.089 120.164 120.200 -0.207 0.000 2.130 214 E HA -0.138 4.224 4.350 0.020 0.000 0.196 214 E C 2.272 178.826 176.600 -0.078 0.000 0.998 214 E CA 1.558 57.845 56.400 -0.189 0.000 0.806 214 E CB -0.142 29.434 29.700 -0.207 0.000 0.738 214 E HN 0.693 nan 8.360 nan 0.000 0.459 215 E N 0.330 120.512 120.200 -0.029 0.000 2.028 215 E HA -0.210 4.152 4.350 0.020 0.000 0.191 215 E C 1.787 178.448 176.600 0.102 0.000 0.988 215 E CA 1.372 57.782 56.400 0.017 0.000 0.799 215 E CB -0.041 29.650 29.700 -0.015 0.000 0.755 215 E HN 0.281 nan 8.360 nan 0.000 0.447 216 E N 0.158 120.448 120.200 0.149 0.000 2.219 216 E HA -0.247 4.114 4.350 0.020 0.000 0.198 216 E C 1.992 178.756 176.600 0.273 0.000 0.998 216 E CA 0.750 57.337 56.400 0.311 0.000 0.818 216 E CB -0.194 29.745 29.700 0.399 0.000 0.741 216 E HN 0.407 nan 8.360 nan 0.000 0.477 217 A N 1.649 124.586 122.820 0.196 0.000 1.933 217 A HA -0.221 4.111 4.320 0.020 0.000 0.218 217 A C 1.956 179.680 177.584 0.234 0.000 1.175 217 A CA 1.224 53.395 52.037 0.223 0.000 0.628 217 A CB -0.218 18.922 19.000 0.234 0.000 0.814 217 A HN 0.084 nan 8.150 nan 0.000 0.444 218 E N 0.362 120.677 120.200 0.193 0.000 2.153 218 E HA -0.107 4.255 4.350 0.020 0.000 0.194 218 E C 2.239 178.924 176.600 0.142 0.000 0.988 218 E CA 1.306 57.806 56.400 0.167 0.000 0.811 218 E CB -0.521 29.253 29.700 0.124 0.000 0.746 218 E HN 0.579 nan 8.360 nan 0.000 0.466 219 S N 0.930 116.733 115.700 0.171 0.000 2.399 219 S HA -0.088 4.394 4.470 0.020 0.000 0.231 219 S C 1.961 176.606 174.600 0.075 0.000 1.022 219 S CA 0.530 58.808 58.200 0.129 0.000 0.983 219 S CB -0.034 63.261 63.200 0.159 0.000 0.803 219 S HN 0.163 nan 8.310 nan 0.000 0.480 220 I N 1.413 122.041 120.570 0.097 0.000 2.179 220 I HA -0.098 4.084 4.170 0.020 0.000 0.242 220 I C 2.328 178.465 176.117 0.033 0.000 1.088 220 I CA 0.981 62.317 61.300 0.059 0.000 1.357 220 I CB -1.614 36.435 38.000 0.081 0.000 1.051 220 I HN 0.147 nan 8.210 nan 0.000 0.409 221 V N 1.584 121.523 119.914 0.042 0.000 2.255 221 V HA -0.311 3.821 4.120 0.020 0.000 0.247 221 V C 2.881 178.978 176.094 0.004 0.000 1.051 221 V CA 2.034 64.336 62.300 0.003 0.000 1.018 221 V CB -1.356 30.481 31.823 0.023 0.000 0.641 221 V HN 0.465 nan 8.190 nan 0.000 0.445 222 A N -0.228 122.605 122.820 0.022 0.000 1.859 222 A HA -0.248 4.083 4.320 0.020 0.000 0.217 222 A C 2.272 179.849 177.584 -0.012 0.000 1.198 222 A CA 2.350 54.389 52.037 0.004 0.000 0.629 222 A CB -0.797 18.215 19.000 0.019 0.000 0.830 222 A HN 0.479 nan 8.150 nan 0.000 0.446 223 L N -0.990 120.235 121.223 0.003 0.000 2.043 223 L HA -0.277 4.075 4.340 0.020 0.000 0.212 223 L C 3.118 180.033 176.870 0.074 0.000 1.075 223 L CA 1.308 56.164 54.840 0.026 0.000 0.752 223 L CB -0.516 41.537 42.059 -0.010 0.000 0.891 223 L HN 0.504 nan 8.230 nan 0.000 0.432 224 A N -0.741 122.103 122.820 0.041 0.000 1.933 224 A HA -0.252 4.080 4.320 0.020 0.000 0.218 224 A C 2.146 179.742 177.584 0.021 0.000 1.175 224 A CA 1.574 53.640 52.037 0.047 0.000 0.628 224 A CB -0.395 18.612 19.000 0.012 0.000 0.814 224 A HN 0.512 nan 8.150 nan 0.000 0.444 225 Q N -1.134 118.654 119.800 -0.019 0.000 2.046 225 Q HA -0.187 4.165 4.340 0.020 0.000 0.200 225 Q C 2.333 178.266 176.000 -0.112 0.000 0.975 225 Q CA 1.639 57.411 55.803 -0.052 0.000 0.836 225 Q CB -0.220 28.486 28.738 -0.053 0.000 0.896 225 Q HN 0.570 nan 8.270 nan 0.000 0.428 226 R N 0.479 120.870 120.500 -0.181 0.000 2.120 226 R HA -0.083 4.269 4.340 0.020 0.000 0.234 226 R C -0.226 175.712 176.300 -0.603 0.000 1.123 226 R CA 1.271 57.110 56.100 -0.436 0.000 0.975 226 R CB 0.002 29.945 30.300 -0.595 0.000 0.866 226 R HN 0.137 nan 8.270 nan 0.000 0.446 227 F N 0.978 120.876 119.950 -0.086 0.000 2.550 227 F HA 0.370 4.909 4.527 0.020 0.000 0.348 227 F C -1.559 174.227 175.800 -0.024 0.000 1.219 227 F CA -2.319 55.645 58.000 -0.060 0.000 1.203 227 F CB 1.938 40.919 39.000 -0.031 0.000 1.436 227 F HN 0.016 nan 8.300 nan 0.000 0.541 228 P HA -0.192 nan 4.420 nan 0.000 0.221 228 P C 0.421 177.764 177.300 0.073 0.000 1.145 228 P CA 1.521 64.657 63.100 0.060 0.000 0.795 228 P CB 0.277 31.990 31.700 0.021 0.000 0.775 229 Q N -1.174 118.685 119.800 0.098 0.000 2.172 229 Q HA 0.415 4.767 4.340 0.020 0.000 0.217 229 Q C 0.389 176.438 176.000 0.082 0.000 0.832 229 Q CA -0.476 55.373 55.803 0.077 0.000 1.010 229 Q CB 0.716 29.493 28.738 0.064 0.000 1.133 229 Q HN 0.117 nan 8.270 nan 0.000 0.489 230 A N 1.132 124.021 122.820 0.115 0.000 2.316 230 A HA 0.472 4.804 4.320 0.020 0.000 0.284 230 A C -0.284 177.338 177.584 0.063 0.000 1.115 230 A CA -0.409 51.682 52.037 0.091 0.000 0.812 230 A CB 0.557 19.664 19.000 0.178 0.000 1.064 230 A HN 0.228 nan 8.150 nan 0.000 0.489 231 R N 0.657 121.176 120.500 0.031 0.000 2.308 231 R HA 0.578 4.930 4.340 0.020 0.000 0.305 231 R C -0.988 175.306 176.300 -0.010 0.000 1.053 231 R CA 0.170 56.288 56.100 0.031 0.000 0.957 231 R CB 0.640 30.979 30.300 0.065 0.000 1.022 231 R HN 0.675 nan 8.270 nan 0.000 0.461 232 I N 0.650 121.181 120.570 -0.065 0.000 2.769 232 I HA 0.332 4.514 4.170 0.020 0.000 0.298 232 I C -0.214 175.696 176.117 -0.345 0.000 1.128 232 I CA -0.588 60.634 61.300 -0.130 0.000 1.031 232 I CB 2.697 40.675 38.000 -0.037 0.000 1.235 232 I HN 0.472 nan 8.210 nan 0.000 0.423 233 T N 4.672 118.985 114.554 -0.402 0.000 2.900 233 T HA 0.675 5.037 4.350 0.020 0.000 0.303 233 T C -1.838 172.715 174.700 -0.246 0.000 1.142 233 T CA -0.419 61.374 62.100 -0.511 0.000 1.007 233 T CB 1.686 69.926 68.868 -1.047 0.000 1.156 233 T HN 0.366 nan 8.240 nan 0.000 0.490 234 L N 3.293 124.426 121.223 -0.151 0.000 2.362 234 L HA 0.764 5.116 4.340 0.020 0.000 0.275 234 L C -1.394 175.419 176.870 -0.095 0.000 0.998 234 L CA -0.373 54.437 54.840 -0.050 0.000 0.820 234 L CB 1.897 44.021 42.059 0.108 0.000 1.270 234 L HN 0.576 nan 8.230 nan 0.000 0.415 235 D N 6.349 126.681 120.400 -0.114 0.000 2.454 235 D HA 0.479 5.131 4.640 0.020 0.000 0.247 235 D C -2.263 173.923 176.300 -0.190 0.000 1.129 235 D CA -1.979 51.929 54.000 -0.153 0.000 0.877 235 D CB 2.033 42.777 40.800 -0.094 0.000 1.082 235 D HN 0.375 nan 8.370 nan 0.000 0.537 236 P HA 0.161 nan 4.420 nan 0.000 0.262 236 P C -0.686 176.424 177.300 -0.316 0.000 1.304 236 P CA -0.052 62.757 63.100 -0.486 0.000 0.859 236 P CB -0.177 30.757 31.700 -1.277 0.000 1.310 237 N N 0.031 118.605 118.700 -0.210 0.000 2.740 237 N HA -0.172 4.580 4.740 0.020 0.000 0.248 237 N C 0.912 176.351 175.510 -0.119 0.000 1.062 237 N CA 0.698 53.693 53.050 -0.092 0.000 0.704 237 N CB -1.781 36.727 38.487 0.035 0.000 0.968 237 N HN 0.327 nan 8.380 nan 0.000 0.547 238 G N -1.549 107.122 108.800 -0.216 0.000 2.175 238 G HA2 -0.327 3.645 3.960 0.020 0.000 0.265 238 G HA3 -0.327 3.645 3.960 0.020 0.000 0.265 238 G C 1.183 175.996 174.900 -0.146 0.000 0.979 238 G CA 0.882 45.879 45.100 -0.171 0.000 0.663 238 G HN 0.969 nan 8.290 nan 0.000 0.533 239 A N -0.667 122.029 122.820 -0.206 0.000 1.972 239 A HA 0.235 4.567 4.320 0.020 0.000 0.219 239 A C 1.303 178.914 177.584 0.045 0.000 1.169 239 A CA 1.201 53.180 52.037 -0.096 0.000 0.635 239 A CB -0.281 18.681 19.000 -0.063 0.000 0.810 239 A HN 0.617 nan 8.150 nan 0.000 0.446 240 W N 1.243 122.545 121.300 0.004 0.000 2.158 240 W HA 0.393 5.064 4.660 0.018 0.000 0.339 240 W C 1.044 177.569 176.519 0.009 0.000 1.294 240 W CA -0.632 56.718 57.345 0.009 0.000 1.231 240 W CB -0.269 29.202 29.460 0.019 0.000 1.143 240 W HN 0.360 nan 8.180 nan 0.000 0.571 241 S N 1.611 117.464 115.700 0.255 0.000 2.608 241 S HA 0.078 4.560 4.470 0.020 0.000 0.261 241 S C 0.895 175.603 174.600 0.179 0.000 1.314 241 S CA -0.521 57.773 58.200 0.156 0.000 0.992 241 S CB 0.867 64.128 63.200 0.102 0.000 0.935 241 S HN 0.462 nan 8.310 nan 0.000 0.564 242 L N 1.785 123.090 121.223 0.137 0.000 2.046 242 L HA -0.076 4.276 4.340 0.020 0.000 0.208 242 L C 2.069 179.034 176.870 0.157 0.000 1.077 242 L CA 1.977 56.912 54.840 0.158 0.000 0.747 242 L CB -1.179 40.941 42.059 0.102 0.000 0.896 242 L HN 0.864 nan 8.230 nan 0.000 0.432 243 N N -0.904 117.853 118.700 0.095 0.000 2.120 243 N HA -0.194 4.557 4.740 0.020 0.000 0.188 243 N C 1.629 177.169 175.510 0.050 0.000 1.024 243 N CA 1.380 54.466 53.050 0.060 0.000 0.852 243 N CB -0.041 38.464 38.487 0.030 0.000 1.003 243 N HN 0.525 nan 8.380 nan 0.000 0.424 244 E N 0.874 121.104 120.200 0.050 0.000 2.051 244 E HA -0.169 4.192 4.350 0.020 0.000 0.192 244 E C 2.142 178.727 176.600 -0.025 0.000 0.991 244 E CA 0.999 57.379 56.400 -0.034 0.000 0.799 244 E CB -0.111 29.558 29.700 -0.052 0.000 0.748 244 E HN 0.358 nan 8.360 nan 0.000 0.449 245 A N 1.358 124.294 122.820 0.194 0.000 1.892 245 A HA -0.231 4.101 4.320 0.020 0.000 0.218 245 A C 2.218 180.052 177.584 0.417 0.000 1.188 245 A CA 1.474 53.764 52.037 0.422 0.000 0.631 245 A CB -0.772 18.554 19.000 0.543 0.000 0.822 245 A HN 0.167 nan 8.150 nan 0.000 0.447 246 I N -0.137 120.608 120.570 0.291 0.000 2.226 246 I HA -0.263 3.918 4.170 0.020 0.000 0.245 246 I C 3.104 179.248 176.117 0.045 0.000 1.100 246 I CA 1.805 63.173 61.300 0.113 0.000 1.374 246 I CB -0.406 37.609 38.000 0.026 0.000 1.057 246 I HN 0.450 nan 8.210 nan 0.000 0.413 247 K N 1.188 121.596 120.400 0.014 0.000 2.026 247 K HA -0.146 4.185 4.320 0.020 0.000 0.208 247 K C 1.823 178.423 176.600 0.001 0.000 1.048 247 K CA 1.846 58.121 56.287 -0.019 0.000 0.929 247 K CB -1.329 31.130 32.500 -0.069 0.000 0.713 247 K HN 0.343 nan 8.250 nan 0.000 0.439 248 I N 0.540 121.075 120.570 -0.058 0.000 2.142 248 I HA -0.166 4.016 4.170 0.020 0.000 0.240 248 I C 2.912 179.110 176.117 0.135 0.000 1.078 248 I CA 1.434 62.706 61.300 -0.047 0.000 1.343 248 I CB -0.536 37.232 38.000 -0.387 0.000 1.046 248 I HN 0.476 nan 8.210 nan 0.000 0.405 249 G N 0.587 109.504 108.800 0.194 0.000 2.422 249 G HA2 -0.227 3.745 3.960 0.020 0.000 0.218 249 G HA3 -0.227 3.745 3.960 0.020 0.000 0.218 249 G C 1.744 176.697 174.900 0.088 0.000 1.146 249 G CA 0.559 45.789 45.100 0.217 0.000 0.769 249 G HN 0.311 nan 8.290 nan 0.000 0.547 250 K N -0.870 119.560 120.400 0.050 0.000 2.097 250 K HA -0.059 4.273 4.320 0.020 0.000 0.205 250 K C 2.097 178.741 176.600 0.072 0.000 1.050 250 K CA 1.057 57.359 56.287 0.026 0.000 0.938 250 K CB -0.301 32.205 32.500 0.010 0.000 0.718 250 K HN 0.475 nan 8.250 nan 0.000 0.442 251 Y N 1.091 121.380 120.300 -0.019 0.000 2.163 251 Y HA -0.138 4.424 4.550 0.019 0.000 0.288 251 Y C 1.484 177.384 175.900 -0.000 0.000 1.136 251 Y CA 1.323 59.413 58.100 -0.017 0.000 1.147 251 Y CB 0.049 38.489 38.460 -0.033 0.000 0.987 251 Y HN -0.080 nan 8.280 nan 0.000 0.509 252 L N 1.019 122.234 121.223 -0.013 0.000 2.650 252 L HA -0.049 4.303 4.340 0.020 0.000 0.235 252 L C 2.068 178.904 176.870 -0.057 0.000 1.149 252 L CA 0.266 55.052 54.840 -0.091 0.000 0.887 252 L CB -0.396 41.700 42.059 0.062 0.000 1.021 252 L HN 0.177 nan 8.230 nan 0.000 0.441 253 K N 1.733 122.107 120.400 -0.044 0.000 2.030 253 K HA -0.225 4.107 4.320 0.020 0.000 0.222 253 K C 1.744 178.327 176.600 -0.028 0.000 1.056 253 K CA 2.124 58.397 56.287 -0.024 0.000 0.957 253 K CB -0.867 31.617 32.500 -0.026 0.000 0.727 253 K HN 0.253 nan 8.250 nan 0.000 0.452 254 G N -1.524 107.243 108.800 -0.056 0.000 2.956 254 G HA2 -0.017 3.955 3.960 0.020 0.000 0.207 254 G HA3 -0.017 3.955 3.960 0.020 0.000 0.207 254 G C 0.883 175.760 174.900 -0.038 0.000 1.162 254 G CA 0.567 45.643 45.100 -0.041 0.000 0.796 254 G HN 0.351 nan 8.290 nan 0.000 0.527 255 S N -0.575 115.097 115.700 -0.045 0.000 2.566 255 S HA 0.285 4.767 4.470 0.020 0.000 0.234 255 S C 0.777 175.366 174.600 -0.018 0.000 1.075 255 S CA -0.341 57.839 58.200 -0.034 0.000 0.926 255 S CB 0.233 63.400 63.200 -0.054 0.000 0.811 255 S HN 0.174 nan 8.310 nan 0.000 0.518 256 L N 1.430 122.645 121.223 -0.014 0.000 2.350 256 L HA 0.446 4.798 4.340 0.020 0.000 0.275 256 L C 1.193 178.052 176.870 -0.018 0.000 1.099 256 L CA -0.455 54.363 54.840 -0.036 0.000 0.808 256 L CB 0.903 42.958 42.059 -0.006 0.000 1.149 256 L HN 0.196 nan 8.230 nan 0.000 0.442 257 A N 3.216 125.999 122.820 -0.062 0.000 2.081 257 A HA 0.145 4.477 4.320 0.020 0.000 0.214 257 A C 0.051 177.742 177.584 0.178 0.000 1.158 257 A CA 0.767 52.838 52.037 0.056 0.000 0.724 257 A CB -0.006 19.055 19.000 0.102 0.000 0.826 257 A HN 0.743 nan 8.150 nan 0.000 0.463 258 Y N -5.312 115.018 120.300 0.050 0.000 2.732 258 Y HA 0.596 5.158 4.550 0.020 0.000 0.342 258 Y C -0.814 175.133 175.900 0.078 0.000 1.203 258 Y CA -1.349 56.791 58.100 0.068 0.000 1.092 258 Y CB 0.440 38.922 38.460 0.037 0.000 1.345 258 Y HN 0.182 nan 8.280 nan 0.000 0.458 259 A N 1.966 124.937 122.820 0.252 0.000 2.256 259 A HA 0.500 4.832 4.320 0.020 0.000 0.317 259 A C -0.660 176.995 177.584 0.118 0.000 1.318 259 A CA -0.552 51.566 52.037 0.135 0.000 0.894 259 A CB 0.517 19.639 19.000 0.203 0.000 1.165 259 A HN 0.722 nan 8.150 nan 0.000 0.525 260 E N 3.092 123.326 120.200 0.056 0.000 2.194 260 E HA 0.169 4.531 4.350 0.020 0.000 0.284 260 E C -0.700 175.843 176.600 -0.096 0.000 1.035 260 E CA -0.480 55.952 56.400 0.053 0.000 0.836 260 E CB 0.295 30.045 29.700 0.084 0.000 1.070 260 E HN 0.655 nan 8.360 nan 0.000 0.401 261 D N 5.210 125.547 120.400 -0.105 0.000 2.779 261 D HA -0.160 4.492 4.640 0.020 0.000 0.223 261 D C -1.685 174.432 176.300 -0.305 0.000 1.227 261 D CA 0.272 54.170 54.000 -0.169 0.000 0.653 261 D CB -0.325 40.409 40.800 -0.110 0.000 0.973 261 D HN 0.511 nan 8.370 nan 0.000 0.402 262 P HA -0.116 nan 4.420 nan 0.000 0.217 262 P C 0.916 178.028 177.300 -0.314 0.000 1.150 262 P CA 1.199 64.015 63.100 -0.472 0.000 0.832 262 P CB 0.122 31.394 31.700 -0.713 0.000 0.787 263 C N -4.265 114.882 119.300 -0.255 0.000 3.323 263 C HA 0.950 5.421 4.460 0.020 0.000 0.324 263 C C 0.224 175.171 174.990 -0.072 0.000 1.428 263 C CA -0.312 58.652 59.018 -0.091 0.000 1.368 263 C CB 1.554 29.313 27.740 0.031 0.000 1.731 263 C HN 0.373 nan 8.230 nan 0.000 0.455 264 G N -0.692 108.100 108.800 -0.013 0.000 2.815 264 G HA2 0.819 4.791 3.960 0.020 0.000 0.305 264 G HA3 0.819 4.791 3.960 0.020 0.000 0.305 264 G C -0.419 174.503 174.900 0.037 0.000 1.277 264 G CA -0.135 44.965 45.100 0.001 0.000 0.795 264 G HN 1.956 nan 8.290 nan 0.000 0.528 265 A N -0.121 122.723 122.820 0.039 0.000 2.587 265 A HA 0.487 4.819 4.320 0.020 0.000 0.235 265 A C 0.463 178.092 177.584 0.075 0.000 1.044 265 A CA 1.538 53.613 52.037 0.064 0.000 0.754 265 A CB -0.448 18.575 19.000 0.038 0.000 0.968 265 A HN 1.373 nan 8.150 nan 0.000 0.509 266 E N 1.139 121.415 120.200 0.126 0.000 2.419 266 E HA 0.325 4.687 4.350 0.020 0.000 0.285 266 E C -0.674 176.058 176.600 0.219 0.000 1.079 266 E CA -0.627 55.850 56.400 0.128 0.000 0.864 266 E CB 0.163 29.925 29.700 0.102 0.000 1.216 266 E HN 0.671 nan 8.360 nan 0.000 0.428 267 Q N 0.656 120.545 119.800 0.149 0.000 2.481 267 Q HA -0.294 4.058 4.340 0.020 0.000 0.272 267 Q C 0.803 176.802 176.000 -0.002 0.000 1.157 267 Q CA 1.245 57.141 55.803 0.156 0.000 0.935 267 Q CB -1.994 26.941 28.738 0.328 0.000 1.338 267 Q HN 1.476 nan 8.270 nan 0.000 0.494 268 G N -1.354 107.398 108.800 -0.078 0.000 2.179 268 G HA2 -0.332 3.640 3.960 0.020 0.000 0.260 268 G HA3 -0.332 3.640 3.960 0.020 0.000 0.260 268 G C -0.091 174.612 174.900 -0.328 0.000 0.977 268 G CA 0.366 45.321 45.100 -0.241 0.000 0.641 268 G HN 0.334 nan 8.290 nan 0.000 0.533 269 F N 2.272 122.222 119.950 0.000 0.000 2.385 269 F HA 0.613 5.147 4.527 0.012 0.000 0.336 269 F C 1.248 177.047 175.800 -0.001 0.000 1.100 269 F CA -0.223 57.779 58.000 0.003 0.000 1.116 269 F CB 1.513 40.522 39.000 0.016 0.000 1.166 269 F HN 0.243 nan 8.300 nan 0.000 0.511 270 S N 1.048 116.852 115.700 0.173 0.000 2.614 270 S HA 0.325 4.807 4.470 0.020 0.000 0.265 270 S C 1.340 176.000 174.600 0.099 0.000 1.303 270 S CA -0.333 57.922 58.200 0.090 0.000 1.000 270 S CB 1.185 64.410 63.200 0.041 0.000 0.935 270 S HN 0.871 nan 8.310 nan 0.000 0.551 271 G N 0.705 109.541 108.800 0.061 0.000 2.450 271 G HA2 -0.177 3.795 3.960 0.020 0.000 0.220 271 G HA3 -0.177 3.795 3.960 0.020 0.000 0.220 271 G C 1.533 176.468 174.900 0.059 0.000 1.130 271 G CA 0.421 45.550 45.100 0.048 0.000 0.760 271 G HN 0.782 nan 8.290 nan 0.000 0.557 272 R N 0.201 120.744 120.500 0.072 0.000 2.090 272 R HA 0.048 4.399 4.340 0.020 0.000 0.228 272 R C 2.535 178.891 176.300 0.093 0.000 1.110 272 R CA 1.280 57.433 56.100 0.088 0.000 0.973 272 R CB -0.187 30.178 30.300 0.109 0.000 0.869 272 R HN 0.450 nan 8.270 nan 0.000 0.440 273 E N 0.077 120.339 120.200 0.103 0.000 2.047 273 E HA -0.148 4.214 4.350 0.020 0.000 0.191 273 E C 2.041 178.674 176.600 0.055 0.000 0.987 273 E CA 1.344 57.805 56.400 0.103 0.000 0.799 273 E CB -0.026 29.786 29.700 0.187 0.000 0.752 273 E HN 0.049 nan 8.360 nan 0.000 0.449 274 V N 1.515 121.467 119.914 0.062 0.000 2.261 274 V HA -0.296 3.836 4.120 0.020 0.000 0.246 274 V C 2.344 178.488 176.094 0.083 0.000 1.047 274 V CA 1.729 64.051 62.300 0.037 0.000 1.015 274 V CB -0.417 31.441 31.823 0.059 0.000 0.642 274 V HN 0.347 nan 8.190 nan 0.000 0.446 275 M N -0.383 119.267 119.600 0.083 0.000 2.202 275 M HA -0.179 4.313 4.480 0.020 0.000 0.262 275 M C 2.336 178.744 176.300 0.181 0.000 1.063 275 M CA 2.004 57.371 55.300 0.113 0.000 1.097 275 M CB -0.731 31.902 32.600 0.055 0.000 1.382 275 M HN 0.449 nan 8.290 nan 0.000 0.413 276 A N 0.586 123.480 122.820 0.124 0.000 1.930 276 A HA -0.153 4.179 4.320 0.020 0.000 0.217 276 A C 1.930 179.573 177.584 0.098 0.000 1.175 276 A CA 1.513 53.616 52.037 0.109 0.000 0.627 276 A CB -0.554 18.494 19.000 0.079 0.000 0.815 276 A HN 0.557 nan 8.150 nan 0.000 0.443 277 E N -1.263 118.982 120.200 0.076 0.000 2.106 277 E HA -0.148 4.214 4.350 0.020 0.000 0.192 277 E C 1.744 178.393 176.600 0.082 0.000 0.984 277 E CA 1.181 57.605 56.400 0.040 0.000 0.806 277 E CB -0.296 29.389 29.700 -0.025 0.000 0.750 277 E HN 0.736 nan 8.360 nan 0.000 0.458 278 F N 2.250 122.207 119.950 0.012 0.000 2.102 278 F HA -0.172 4.363 4.527 0.014 0.000 0.298 278 F C 2.419 178.245 175.800 0.043 0.000 1.105 278 F CA 1.582 59.604 58.000 0.037 0.000 1.239 278 F CB -0.056 38.982 39.000 0.064 0.000 0.991 278 F HN -0.228 nan 8.300 nan 0.000 0.474 279 R N 0.373 121.023 120.500 0.251 0.000 2.080 279 R HA -0.226 4.126 4.340 0.020 0.000 0.236 279 R C 2.641 178.914 176.300 -0.045 0.000 1.137 279 R CA 2.039 58.215 56.100 0.127 0.000 0.943 279 R CB -0.469 29.952 30.300 0.201 0.000 0.846 279 R HN 0.351 nan 8.270 nan 0.000 0.431 280 R N -0.268 120.222 120.500 -0.016 0.000 2.115 280 R HA -0.048 4.304 4.340 0.020 0.000 0.230 280 R C 1.985 178.232 176.300 -0.087 0.000 1.111 280 R CA 1.312 57.391 56.100 -0.036 0.000 0.976 280 R CB -0.180 30.113 30.300 -0.012 0.000 0.870 280 R HN 0.314 nan 8.270 nan 0.000 0.445 281 A N 0.051 122.792 122.820 -0.132 0.000 1.897 281 A HA -0.120 4.212 4.320 0.020 0.000 0.215 281 A C 2.128 179.587 177.584 -0.208 0.000 1.181 281 A CA 1.815 53.761 52.037 -0.151 0.000 0.620 281 A CB -0.613 18.304 19.000 -0.138 0.000 0.821 281 A HN 0.599 nan 8.150 nan 0.000 0.443 282 T N -5.141 109.198 114.554 -0.359 0.000 3.037 282 T HA 0.395 4.757 4.350 0.020 0.000 0.252 282 T C 1.500 176.085 174.700 -0.191 0.000 1.073 282 T CA 1.166 63.068 62.100 -0.330 0.000 1.091 282 T CB 0.108 68.601 68.868 -0.626 0.000 0.935 282 T HN 1.690 nan 8.240 nan 0.000 0.488 283 G N 1.315 110.022 108.800 -0.156 0.000 2.159 283 G HA2 -0.199 3.773 3.960 0.020 0.000 0.256 283 G HA3 -0.199 3.773 3.960 0.020 0.000 0.256 283 G C -0.099 174.787 174.900 -0.023 0.000 0.977 283 G CA 0.213 45.274 45.100 -0.065 0.000 0.652 283 G HN 0.628 nan 8.290 nan 0.000 0.531 284 L N 1.348 122.553 121.223 -0.030 0.000 2.312 284 L HA 0.438 4.790 4.340 0.020 0.000 0.281 284 L C -1.709 175.270 176.870 0.181 0.000 1.070 284 L CA -2.241 52.656 54.840 0.096 0.000 0.805 284 L CB 1.341 43.510 42.059 0.182 0.000 1.174 284 L HN -0.123 nan 8.230 nan 0.000 0.434 285 P HA 0.086 nan 4.420 nan 0.000 0.269 285 P C -0.667 176.794 177.300 0.268 0.000 1.209 285 P CA -0.227 62.988 63.100 0.192 0.000 0.776 285 P CB 0.635 32.436 31.700 0.169 0.000 0.876 286 T N -0.867 113.813 114.554 0.211 0.000 2.918 286 T HA 0.843 5.205 4.350 0.020 0.000 0.286 286 T C -0.626 174.129 174.700 0.092 0.000 1.026 286 T CA -0.861 61.355 62.100 0.193 0.000 1.031 286 T CB 1.824 70.792 68.868 0.168 0.000 1.046 286 T HN 0.433 nan 8.240 nan 0.000 0.479 287 A N 0.860 123.733 122.820 0.087 0.000 2.515 287 A HA 0.927 5.259 4.320 0.020 0.000 0.296 287 A C -0.226 177.366 177.584 0.013 0.000 1.094 287 A CA -0.866 51.164 52.037 -0.012 0.000 0.718 287 A CB 1.950 20.875 19.000 -0.125 0.000 1.307 287 A HN 1.162 nan 8.150 nan 0.000 0.408 288 T N -0.198 114.354 114.554 -0.002 0.000 2.853 288 T HA 0.512 4.874 4.350 0.020 0.000 0.311 288 T C -0.961 173.763 174.700 0.040 0.000 1.307 288 T CA -0.011 62.098 62.100 0.016 0.000 1.019 288 T CB 1.042 69.923 68.868 0.022 0.000 1.264 288 T HN 1.036 nan 8.240 nan 0.000 0.497 289 N N 2.277 120.999 118.700 0.037 0.000 2.217 289 N HA 0.159 4.910 4.740 0.020 0.000 0.239 289 N C 0.472 175.939 175.510 -0.071 0.000 1.330 289 N CA -0.258 52.814 53.050 0.037 0.000 0.838 289 N CB 0.561 39.036 38.487 -0.019 0.000 1.287 289 N HN 0.497 nan 8.380 nan 0.000 0.498 290 M N 0.229 119.803 119.600 -0.043 0.000 2.447 290 M HA 0.327 4.819 4.480 0.020 0.000 0.255 290 M C 1.574 177.841 176.300 -0.053 0.000 1.289 290 M CA 0.392 55.645 55.300 -0.079 0.000 1.128 290 M CB 0.524 33.090 32.600 -0.056 0.000 1.540 290 M HN 0.113 nan 8.290 nan 0.000 0.557 291 I N -2.400 118.166 120.570 -0.006 0.000 4.018 291 I HA 0.509 4.690 4.170 0.020 0.000 0.337 291 I C 0.491 176.644 176.117 0.060 0.000 1.327 291 I CA -0.194 61.117 61.300 0.020 0.000 1.100 291 I CB 0.512 38.530 38.000 0.030 0.000 1.025 291 I HN 0.010 nan 8.210 nan 0.000 0.396 292 A N 1.471 124.344 122.820 0.089 0.000 3.266 292 A HA 0.468 4.800 4.320 0.020 0.000 0.310 292 A C 0.619 178.363 177.584 0.267 0.000 1.066 292 A CA 0.107 52.245 52.037 0.169 0.000 0.839 292 A CB -0.463 18.645 19.000 0.180 0.000 1.192 292 A HN 0.367 nan 8.150 nan 0.000 0.496 293 T N -2.887 111.712 114.554 0.075 0.000 3.044 293 T HA 0.387 4.749 4.350 0.020 0.000 0.260 293 T C 0.085 174.355 174.700 -0.716 0.000 1.019 293 T CA 0.684 62.718 62.100 -0.110 0.000 0.921 293 T CB -0.327 68.351 68.868 -0.317 0.000 1.053 293 T HN 0.637 nan 8.240 nan 0.000 0.533 294 D N -1.685 118.387 120.400 -0.547 0.000 2.643 294 D HA 0.267 4.919 4.640 0.020 0.000 0.283 294 D C 0.034 176.256 176.300 -0.130 0.000 1.242 294 D CA -1.137 52.422 54.000 -0.735 0.000 0.863 294 D CB -0.042 40.525 40.800 -0.389 0.000 1.382 294 D HN 0.040 nan 8.370 nan 0.000 0.444 295 W N -0.124 121.233 121.300 0.095 0.000 2.363 295 W HA 0.043 4.708 4.660 0.009 0.000 0.296 295 W C 2.586 179.189 176.519 0.141 0.000 1.212 295 W CA 0.825 58.315 57.345 0.242 0.000 1.260 295 W CB -0.065 29.526 29.460 0.218 0.000 1.131 295 W HN 0.413 nan 8.180 nan 0.000 0.530 296 R N 0.881 121.558 120.500 0.296 0.000 2.083 296 R HA -0.224 4.127 4.340 0.020 0.000 0.237 296 R C 2.004 178.430 176.300 0.210 0.000 1.137 296 R CA 2.085 58.305 56.100 0.199 0.000 0.951 296 R CB -0.492 29.902 30.300 0.157 0.000 0.851 296 R HN 0.275 nan 8.270 nan 0.000 0.434 297 Q N -0.285 119.631 119.800 0.193 0.000 2.167 297 Q HA -0.188 4.164 4.340 0.020 0.000 0.202 297 Q C 2.068 178.202 176.000 0.223 0.000 0.970 297 Q CA 1.493 57.419 55.803 0.205 0.000 0.855 297 Q CB -0.137 28.671 28.738 0.118 0.000 0.911 297 Q HN 0.279 nan 8.270 nan 0.000 0.438 298 M N 0.725 120.478 119.600 0.256 0.000 2.159 298 M HA -0.065 4.426 4.480 0.020 0.000 0.263 298 M C 1.903 178.344 176.300 0.235 0.000 1.063 298 M CA 1.860 57.327 55.300 0.278 0.000 1.110 298 M CB -0.714 32.112 32.600 0.377 0.000 1.374 298 M HN 0.191 nan 8.290 nan 0.000 0.411 299 G N -0.929 107.978 108.800 0.179 0.000 2.446 299 G HA2 -0.240 3.732 3.960 0.020 0.000 0.217 299 G HA3 -0.240 3.732 3.960 0.020 0.000 0.217 299 G C 1.466 176.336 174.900 -0.051 0.000 1.168 299 G CA 1.086 46.205 45.100 0.032 0.000 0.771 299 G HN 0.572 nan 8.290 nan 0.000 0.551 300 H N 0.411 119.561 119.070 0.133 0.000 2.423 300 H HA -0.031 4.528 4.556 0.005 0.000 0.297 300 H C 2.893 178.282 175.328 0.102 0.000 1.075 300 H CA 1.595 57.704 56.048 0.103 0.000 1.342 300 H CB -0.557 29.258 29.762 0.089 0.000 1.395 300 H HN 0.258 nan 8.280 nan 0.000 0.530 301 T N 1.627 116.311 114.554 0.216 0.000 2.746 301 T HA -0.089 4.273 4.350 0.020 0.000 0.267 301 T C 2.452 177.235 174.700 0.140 0.000 1.039 301 T CA 0.835 63.035 62.100 0.168 0.000 1.142 301 T CB -0.314 68.651 68.868 0.161 0.000 0.866 301 T HN 0.190 nan 8.240 nan 0.000 0.444 302 L N 0.785 122.091 121.223 0.139 0.000 2.046 302 L HA -0.093 4.259 4.340 0.020 0.000 0.208 302 L C 2.862 179.773 176.870 0.068 0.000 1.077 302 L CA 1.004 55.908 54.840 0.106 0.000 0.747 302 L CB -0.667 41.462 42.059 0.118 0.000 0.896 302 L HN 0.211 nan 8.230 nan 0.000 0.432 303 S N 0.080 115.828 115.700 0.079 0.000 2.382 303 S HA -0.080 4.402 4.470 0.020 0.000 0.228 303 S C 1.884 176.531 174.600 0.078 0.000 1.027 303 S CA 1.195 59.437 58.200 0.070 0.000 0.991 303 S CB -0.199 63.064 63.200 0.105 0.000 0.823 303 S HN 0.294 nan 8.310 nan 0.000 0.469 304 L N 0.779 122.064 121.223 0.103 0.000 2.509 304 L HA 0.153 4.505 4.340 0.020 0.000 0.222 304 L C 0.339 177.255 176.870 0.078 0.000 1.123 304 L CA 0.225 55.121 54.840 0.093 0.000 0.856 304 L CB -0.374 41.751 42.059 0.109 0.000 0.985 304 L HN 0.233 nan 8.230 nan 0.000 0.456 305 Q N -0.416 119.430 119.800 0.077 0.000 2.470 305 Q HA -0.203 4.149 4.340 0.020 0.000 0.294 305 Q C 0.992 177.043 176.000 0.084 0.000 1.356 305 Q CA 0.484 56.330 55.803 0.071 0.000 0.805 305 Q CB -1.871 26.898 28.738 0.052 0.000 1.157 305 Q HN 0.460 nan 8.270 nan 0.000 0.431 306 S N -1.213 114.544 115.700 0.095 0.000 2.458 306 S HA 0.117 4.598 4.470 0.020 0.000 0.223 306 S C 0.777 175.437 174.600 0.101 0.000 1.019 306 S CA 0.518 58.779 58.200 0.102 0.000 0.937 306 S CB 0.726 63.986 63.200 0.100 0.000 0.788 306 S HN 0.299 nan 8.310 nan 0.000 0.511 307 V N 2.204 122.172 119.914 0.091 0.000 2.531 307 V HA 0.311 4.443 4.120 0.020 0.000 0.301 307 V C -0.426 175.706 176.094 0.063 0.000 1.034 307 V CA -0.673 61.672 62.300 0.074 0.000 0.865 307 V CB 1.963 33.824 31.823 0.063 0.000 0.995 307 V HN 0.083 nan 8.190 nan 0.000 0.424 308 D N 3.041 123.470 120.400 0.048 0.000 2.240 308 D HA 0.223 4.875 4.640 0.020 0.000 0.206 308 D C 0.209 176.501 176.300 -0.014 0.000 0.963 308 D CA 0.968 54.987 54.000 0.032 0.000 0.863 308 D CB 0.432 41.252 40.800 0.034 0.000 0.973 308 D HN 0.508 nan 8.370 nan 0.000 0.501 309 I N 1.626 122.155 120.570 -0.068 0.000 2.495 309 I HA 0.264 4.445 4.170 0.020 0.000 0.277 309 I C -2.575 173.458 176.117 -0.141 0.000 1.045 309 I CA -2.183 59.026 61.300 -0.152 0.000 1.135 309 I CB 1.940 39.735 38.000 -0.343 0.000 1.241 309 I HN -0.301 nan 8.210 nan 0.000 0.469 310 P HA 0.224 nan 4.420 nan 0.000 0.287 310 P C -0.496 176.656 177.300 -0.247 0.000 1.294 310 P CA -0.217 62.814 63.100 -0.115 0.000 0.776 310 P CB 0.704 32.347 31.700 -0.095 0.000 0.889 311 L N 2.824 123.947 121.223 -0.167 0.000 2.404 311 L HA 0.332 4.684 4.340 0.020 0.000 0.277 311 L C 1.032 177.793 176.870 -0.181 0.000 1.184 311 L CA -0.504 54.197 54.840 -0.231 0.000 1.013 311 L CB -0.164 41.845 42.059 -0.083 0.000 1.318 311 L HN 0.335 nan 8.230 nan 0.000 0.435 312 A N 1.841 124.372 122.820 -0.483 0.000 3.004 312 A HA 0.097 4.428 4.320 0.020 0.000 0.286 312 A C 0.162 177.557 177.584 -0.315 0.000 1.632 312 A CA -0.515 51.223 52.037 -0.498 0.000 1.339 312 A CB -0.422 18.093 19.000 -0.808 0.000 1.136 312 A HN 0.610 nan 8.150 nan 0.000 0.577 313 D N 3.113 123.359 120.400 -0.257 0.000 2.434 313 D HA 0.069 4.721 4.640 0.020 0.000 0.252 313 D C -1.268 174.889 176.300 -0.238 0.000 1.185 313 D CA -1.667 52.181 54.000 -0.252 0.000 0.886 313 D CB 1.077 41.771 40.800 -0.176 0.000 1.148 313 D HN 0.204 nan 8.370 nan 0.000 0.483 314 P HA -0.146 nan 4.420 nan 0.000 0.219 314 P C 0.684 177.952 177.300 -0.054 0.000 1.146 314 P CA 1.252 64.341 63.100 -0.020 0.000 0.808 314 P CB 0.073 31.746 31.700 -0.046 0.000 0.779 315 H N -0.805 118.306 119.070 0.067 0.000 2.387 315 H HA -0.090 4.477 4.556 0.019 0.000 0.299 315 H C 1.482 176.982 175.328 0.286 0.000 1.090 315 H CA 1.716 57.898 56.048 0.225 0.000 1.332 315 H CB -0.839 29.099 29.762 0.293 0.000 1.386 315 H HN 0.290 nan 8.280 nan 0.000 0.516 316 F N -4.208 115.946 119.950 0.341 0.000 2.678 316 F HA 0.271 4.808 4.527 0.017 0.000 0.305 316 F C 0.621 176.361 175.800 -0.100 0.000 1.090 316 F CA -0.806 57.204 58.000 0.016 0.000 1.272 316 F CB -0.338 38.614 39.000 -0.080 0.000 1.060 316 F HN -0.017 nan 8.300 nan 0.000 0.576 317 W N 2.149 123.378 121.300 -0.120 0.000 2.871 317 W HA 0.312 4.980 4.660 0.013 0.000 0.340 317 W C 0.261 176.792 176.519 0.020 0.000 1.058 317 W CA 1.052 58.371 57.345 -0.043 0.000 1.633 317 W CB 0.245 29.620 29.460 -0.140 0.000 1.067 317 W HN 0.241 nan 8.180 nan 0.000 0.554 318 T N -3.142 111.547 114.554 0.224 0.000 0.541 318 T HA -0.326 4.036 4.350 0.020 0.000 0.774 318 T C 0.434 175.227 174.700 0.155 0.000 0.992 318 T CA 0.601 62.802 62.100 0.169 0.000 4.077 318 T CB -0.818 68.159 68.868 0.181 0.000 2.303 318 T HN 0.087 nan 8.240 nan 0.000 0.398 319 M N 1.083 120.750 119.600 0.112 0.000 2.098 319 M HA -0.054 4.438 4.480 0.020 0.000 0.262 319 M C 2.799 179.161 176.300 0.103 0.000 1.072 319 M CA 2.317 57.673 55.300 0.092 0.000 1.133 319 M CB -0.493 32.146 32.600 0.065 0.000 1.344 319 M HN 0.769 nan 8.290 nan 0.000 0.414 320 Q N 0.010 119.884 119.800 0.123 0.000 2.124 320 Q HA -0.081 4.270 4.340 0.020 0.000 0.202 320 Q C 2.219 178.310 176.000 0.152 0.000 0.977 320 Q CA 1.367 57.242 55.803 0.119 0.000 0.850 320 Q CB -0.449 28.371 28.738 0.135 0.000 0.901 320 Q HN 0.689 nan 8.270 nan 0.000 0.429 321 G N 0.325 109.258 108.800 0.221 0.000 2.421 321 G HA2 -0.319 3.652 3.960 0.020 0.000 0.216 321 G HA3 -0.319 3.652 3.960 0.020 0.000 0.216 321 G C 1.464 176.488 174.900 0.207 0.000 1.171 321 G CA 1.000 46.304 45.100 0.340 0.000 0.775 321 G HN 0.377 nan 8.290 nan 0.000 0.543 322 S N -0.346 115.435 115.700 0.136 0.000 2.400 322 S HA -0.103 4.379 4.470 0.020 0.000 0.232 322 S C 2.467 177.037 174.600 -0.051 0.000 1.025 322 S CA 1.521 59.729 58.200 0.013 0.000 0.993 322 S CB -0.246 63.047 63.200 0.155 0.000 0.808 322 S HN 0.117 nan 8.310 nan 0.000 0.478 323 V N 2.130 121.998 119.914 -0.076 0.000 2.427 323 V HA -0.090 4.042 4.120 0.020 0.000 0.248 323 V C 2.734 178.719 176.094 -0.181 0.000 1.051 323 V CA 1.747 63.911 62.300 -0.227 0.000 1.048 323 V CB -0.663 31.075 31.823 -0.142 0.000 0.666 323 V HN 0.451 nan 8.190 nan 0.000 0.456 324 R N -0.384 120.111 120.500 -0.009 0.000 2.096 324 R HA -0.123 4.229 4.340 0.020 0.000 0.235 324 R C 2.227 178.579 176.300 0.087 0.000 1.127 324 R CA 1.410 57.560 56.100 0.085 0.000 0.968 324 R CB -0.507 29.969 30.300 0.292 0.000 0.861 324 R HN 0.433 nan 8.270 nan 0.000 0.440 325 V N 0.891 120.791 119.914 -0.023 0.000 2.358 325 V HA -0.229 3.902 4.120 0.020 0.000 0.246 325 V C 2.501 178.537 176.094 -0.097 0.000 1.047 325 V CA 1.923 64.138 62.300 -0.141 0.000 1.035 325 V CB -0.724 30.770 31.823 -0.550 0.000 0.658 325 V HN 0.370 nan 8.190 nan 0.000 0.452 326 A N -0.784 121.822 122.820 -0.356 0.000 1.902 326 A HA -0.296 4.036 4.320 0.020 0.000 0.217 326 A C 2.187 179.603 177.584 -0.281 0.000 1.181 326 A CA 2.015 53.673 52.037 -0.632 0.000 0.623 326 A CB -0.497 17.623 19.000 -1.467 0.000 0.818 326 A HN 0.621 nan 8.150 nan 0.000 0.443 327 Q N -1.303 118.356 119.800 -0.236 0.000 2.061 327 Q HA -0.190 4.162 4.340 0.020 0.000 0.204 327 Q C 2.242 178.165 176.000 -0.129 0.000 0.984 327 Q CA 1.761 57.483 55.803 -0.135 0.000 0.846 327 Q CB -0.287 28.382 28.738 -0.116 0.000 0.902 327 Q HN 0.780 nan 8.270 nan 0.000 0.421 328 M N -0.036 119.467 119.600 -0.162 0.000 2.149 328 M HA -0.212 4.279 4.480 0.020 0.000 0.261 328 M C 1.949 178.091 176.300 -0.264 0.000 1.064 328 M CA 1.363 56.466 55.300 -0.328 0.000 1.102 328 M CB -0.162 32.320 32.600 -0.196 0.000 1.369 328 M HN 0.383 nan 8.290 nan 0.000 0.408 329 C N -0.206 119.060 119.300 -0.057 0.000 2.429 329 C HA -0.179 4.293 4.460 0.020 0.000 0.277 329 C C 2.615 177.649 174.990 0.073 0.000 1.262 329 C CA 1.472 60.522 59.018 0.053 0.000 1.733 329 C CB -1.609 26.210 27.740 0.131 0.000 2.010 329 C HN 0.676 nan 8.230 nan 0.000 0.483 330 H N 1.204 120.240 119.070 -0.057 0.000 2.319 330 H HA -0.120 4.449 4.556 0.022 0.000 0.299 330 H C 2.006 177.320 175.328 -0.024 0.000 1.092 330 H CA 2.168 58.192 56.048 -0.040 0.000 1.302 330 H CB -0.288 29.428 29.762 -0.076 0.000 1.373 330 H HN 0.538 nan 8.280 nan 0.000 0.497 331 E N -1.083 119.008 120.200 -0.181 0.000 2.153 331 E HA -0.119 4.243 4.350 0.020 0.000 0.194 331 E C 1.229 177.864 176.600 0.059 0.000 0.988 331 E CA 0.949 57.229 56.400 -0.199 0.000 0.811 331 E CB 0.010 29.546 29.700 -0.273 0.000 0.746 331 E HN 0.433 nan 8.360 nan 0.000 0.466 332 F N -0.966 118.962 119.950 -0.036 0.000 2.749 332 F HA 0.308 4.867 4.527 0.053 0.000 0.300 332 F C 1.594 177.384 175.800 -0.017 0.000 1.103 332 F CA 0.551 58.542 58.000 -0.015 0.000 1.342 332 F CB 0.450 39.463 39.000 0.022 0.000 1.098 332 F HN 0.060 nan 8.300 nan 0.000 0.586 333 G N 0.824 109.712 108.800 0.147 0.000 2.132 333 G HA2 -0.242 3.730 3.960 0.020 0.000 0.234 333 G HA3 -0.242 3.730 3.960 0.020 0.000 0.234 333 G C 0.250 175.213 174.900 0.105 0.000 0.989 333 G CA 0.159 45.313 45.100 0.090 0.000 0.676 333 G HN 0.263 nan 8.290 nan 0.000 0.522 334 L N -0.511 120.789 121.223 0.129 0.000 2.657 334 L HA 0.781 5.133 4.340 0.020 0.000 0.240 334 L C 0.649 177.575 176.870 0.093 0.000 1.151 334 L CA -0.681 54.223 54.840 0.106 0.000 0.831 334 L CB 1.033 43.164 42.059 0.120 0.000 1.539 334 L HN 0.098 nan 8.230 nan 0.000 0.511 335 T N -0.879 113.713 114.554 0.063 0.000 2.840 335 T HA 0.219 4.581 4.350 0.020 0.000 0.287 335 T C -1.141 173.597 174.700 0.063 0.000 0.991 335 T CA -0.335 61.802 62.100 0.062 0.000 0.964 335 T CB 0.973 69.844 68.868 0.004 0.000 0.954 335 T HN 0.411 nan 8.240 nan 0.000 0.438 336 W N 3.115 124.365 121.300 -0.083 0.000 2.261 336 W HA 0.597 5.266 4.660 0.015 0.000 0.323 336 W C 0.346 176.788 176.519 -0.127 0.000 1.243 336 W CA 0.405 57.679 57.345 -0.119 0.000 1.210 336 W CB 0.640 30.030 29.460 -0.118 0.000 1.149 336 W HN 0.846 nan 8.180 nan 0.000 0.562 337 G N 1.882 110.169 108.800 -0.855 0.000 2.788 337 G HA2 0.546 4.518 3.960 0.020 0.000 0.293 337 G HA3 0.546 4.518 3.960 0.020 0.000 0.293 337 G C -1.758 172.324 174.900 -1.365 0.000 1.392 337 G CA -0.768 43.789 45.100 -0.905 0.000 0.810 337 G HN 0.548 nan 8.290 nan 0.000 0.508 338 S N -1.280 113.901 115.700 -0.865 0.000 2.540 338 S HA 0.520 5.002 4.470 0.020 0.000 0.275 338 S C -1.124 173.280 174.600 -0.327 0.000 1.123 338 S CA -0.761 57.044 58.200 -0.659 0.000 0.907 338 S CB 1.310 64.126 63.200 -0.640 0.000 1.081 338 S HN 0.969 nan 8.310 nan 0.000 0.476 339 H N 2.376 121.294 119.070 -0.253 0.000 2.496 339 H HA 0.743 5.311 4.556 0.021 0.000 0.342 339 H C -0.769 174.537 175.328 -0.037 0.000 1.170 339 H CA -0.112 55.898 56.048 -0.064 0.000 1.274 339 H CB 1.638 31.481 29.762 0.135 0.000 1.538 339 H HN 0.536 nan 8.280 nan 0.000 0.542 340 S N 2.148 117.495 115.700 -0.588 0.000 2.632 340 S HA 0.482 4.964 4.470 0.020 0.000 0.289 340 S C -1.160 173.260 174.600 -0.299 0.000 1.115 340 S CA -0.765 57.250 58.200 -0.309 0.000 0.889 340 S CB 1.172 64.454 63.200 0.136 0.000 1.116 340 S HN 0.880 nan 8.310 nan 0.000 0.486 341 N N 0.750 119.319 118.700 -0.219 0.000 2.321 341 N HA 0.399 5.150 4.740 0.020 0.000 0.290 341 N C -1.705 173.376 175.510 -0.716 0.000 1.212 341 N CA -0.921 51.843 53.050 -0.477 0.000 0.767 341 N CB 0.917 39.276 38.487 -0.213 0.000 1.494 341 N HN 0.595 nan 8.380 nan 0.000 0.479 342 N N 0.657 118.709 118.700 -1.081 0.000 2.359 342 N HA 0.059 4.811 4.740 0.020 0.000 0.261 342 N C -1.011 174.145 175.510 -0.590 0.000 1.267 342 N CA 0.725 53.215 53.050 -0.933 0.000 0.864 342 N CB 0.040 37.785 38.487 -1.237 0.000 1.063 342 N HN 0.530 nan 8.380 nan 0.000 0.474 343 H N -0.706 118.133 119.070 -0.385 0.000 2.966 343 H HA 0.554 5.122 4.556 0.020 0.000 0.330 343 H C -1.143 174.251 175.328 0.109 0.000 1.292 343 H CA -1.022 55.006 56.048 -0.033 0.000 1.127 343 H CB 0.504 30.316 29.762 0.084 0.000 1.863 343 H HN 0.262 nan 8.280 nan 0.000 0.543 344 F N 0.074 120.296 119.950 0.454 0.000 2.272 344 F HA 0.148 4.687 4.527 0.020 0.000 0.316 344 F C 1.428 177.221 175.800 -0.013 0.000 1.068 344 F CA -0.293 57.914 58.000 0.344 0.000 1.114 344 F CB 0.583 39.748 39.000 0.276 0.000 1.611 344 F HN 0.785 nan 8.300 nan 0.000 0.519 345 D N -0.267 120.136 120.400 0.004 0.000 2.269 345 D HA -0.097 4.555 4.640 0.020 0.000 0.208 345 D C 1.891 177.983 176.300 -0.347 0.000 0.963 345 D CA 1.209 54.943 54.000 -0.443 0.000 0.864 345 D CB -0.513 40.069 40.800 -0.362 0.000 0.936 345 D HN 0.413 nan 8.370 nan 0.000 0.505 346 I N 0.634 121.132 120.570 -0.119 0.000 2.202 346 I HA -0.221 3.961 4.170 0.020 0.000 0.242 346 I C 2.294 178.327 176.117 -0.139 0.000 1.091 346 I CA 0.838 62.062 61.300 -0.126 0.000 1.368 346 I CB -0.231 37.760 38.000 -0.016 0.000 1.058 346 I HN -0.063 nan 8.210 nan 0.000 0.410 347 S N 0.948 116.652 115.700 0.006 0.000 2.356 347 S HA -0.171 4.311 4.470 0.020 0.000 0.223 347 S C 1.945 176.313 174.600 -0.387 0.000 1.032 347 S CA 1.225 59.471 58.200 0.075 0.000 1.005 347 S CB -0.418 62.959 63.200 0.296 0.000 0.867 347 S HN 0.301 nan 8.310 nan 0.000 0.449 348 L N 2.021 122.906 121.223 -0.563 0.000 2.043 348 L HA -0.157 4.194 4.340 0.020 0.000 0.212 348 L C 2.259 178.443 176.870 -1.144 0.000 1.075 348 L CA 2.143 56.290 54.840 -1.155 0.000 0.752 348 L CB -1.067 40.482 42.059 -0.849 0.000 0.891 348 L HN 0.253 nan 8.230 nan 0.000 0.432 349 A N -0.869 121.416 122.820 -0.893 0.000 1.873 349 A HA -0.221 4.111 4.320 0.020 0.000 0.215 349 A C 2.263 179.660 177.584 -0.311 0.000 1.186 349 A CA 2.043 53.598 52.037 -0.803 0.000 0.616 349 A CB -0.551 17.988 19.000 -0.768 0.000 0.823 349 A HN 0.536 nan 8.150 nan 0.000 0.442 350 M N -0.694 118.754 119.600 -0.253 0.000 2.082 350 M HA -0.189 4.302 4.480 0.020 0.000 0.258 350 M C 2.138 178.441 176.300 0.005 0.000 1.071 350 M CA 2.469 57.725 55.300 -0.074 0.000 1.103 350 M CB -0.804 31.755 32.600 -0.068 0.000 1.307 350 M HN 0.691 nan 8.290 nan 0.000 0.409 351 F N -1.188 118.748 119.950 -0.024 0.000 2.407 351 F HA 0.011 4.550 4.527 0.021 0.000 0.299 351 F C 2.063 177.911 175.800 0.080 0.000 1.097 351 F CA 0.907 58.924 58.000 0.029 0.000 1.422 351 F CB -1.539 37.469 39.000 0.013 0.000 1.067 351 F HN -0.049 nan 8.300 nan 0.000 0.539 352 T N -0.279 114.231 114.554 -0.074 0.000 2.737 352 T HA -0.172 4.190 4.350 0.020 0.000 0.265 352 T C 1.503 176.203 174.700 0.000 0.000 1.038 352 T CA 2.180 64.282 62.100 0.003 0.000 1.144 352 T CB -0.528 68.330 68.868 -0.017 0.000 0.866 352 T HN 0.464 nan 8.240 nan 0.000 0.434 353 H N -0.057 119.058 119.070 0.075 0.000 2.389 353 H HA 0.027 4.595 4.556 0.019 0.000 0.299 353 H C 2.258 177.612 175.328 0.044 0.000 1.081 353 H CA 1.095 57.177 56.048 0.057 0.000 1.345 353 H CB -0.194 29.588 29.762 0.034 0.000 1.393 353 H HN 0.088 nan 8.280 nan 0.000 0.520 354 V N 0.435 120.460 119.914 0.185 0.000 2.295 354 V HA -0.265 3.867 4.120 0.020 0.000 0.246 354 V C 2.531 178.661 176.094 0.060 0.000 1.049 354 V CA 1.713 64.087 62.300 0.123 0.000 1.024 354 V CB -0.883 31.058 31.823 0.197 0.000 0.648 354 V HN 0.579 nan 8.190 nan 0.000 0.447 355 A N -0.088 122.865 122.820 0.222 0.000 2.015 355 A HA -0.042 4.290 4.320 0.020 0.000 0.219 355 A C 2.340 179.930 177.584 0.009 0.000 1.163 355 A CA 1.694 53.850 52.037 0.198 0.000 0.646 355 A CB -0.643 18.610 19.000 0.422 0.000 0.806 355 A HN 0.582 nan 8.150 nan 0.000 0.448 356 A N -0.637 122.193 122.820 0.017 0.000 2.125 356 A HA 0.264 4.596 4.320 0.020 0.000 0.219 356 A C 2.012 179.561 177.584 -0.059 0.000 1.156 356 A CA 1.604 53.629 52.037 -0.021 0.000 0.671 356 A CB -0.494 18.492 19.000 -0.022 0.000 0.794 356 A HN 1.058 nan 8.150 nan 0.000 0.459 357 A N -1.162 121.598 122.820 -0.100 0.000 2.387 357 A HA 0.653 4.984 4.320 0.020 0.000 0.234 357 A C 1.047 178.467 177.584 -0.273 0.000 1.253 357 A CA 0.531 52.481 52.037 -0.145 0.000 0.894 357 A CB -0.428 18.512 19.000 -0.100 0.000 0.963 357 A HN 0.831 nan 8.150 nan 0.000 0.508 358 A N 1.872 124.464 122.820 -0.381 0.000 2.354 358 A HA 0.615 4.947 4.320 0.020 0.000 0.281 358 A C -2.611 174.768 177.584 -0.342 0.000 1.174 358 A CA -1.353 50.353 52.037 -0.552 0.000 0.828 358 A CB 0.031 18.508 19.000 -0.873 0.000 1.099 358 A HN 0.232 nan 8.150 nan 0.000 0.516 359 P HA 0.515 nan 4.420 nan 0.000 0.278 359 P C 0.854 177.843 177.300 -0.519 0.000 1.258 359 P CA 1.082 63.934 63.100 -0.413 0.000 0.811 359 P CB 0.918 32.328 31.700 -0.483 0.000 1.063 360 G N -0.939 107.514 108.800 -0.578 0.000 2.569 360 G HA2 0.004 3.976 3.960 0.020 0.000 0.259 360 G HA3 0.004 3.976 3.960 0.020 0.000 0.259 360 G C -0.277 174.562 174.900 -0.102 0.000 1.263 360 G CA 0.131 45.004 45.100 -0.378 0.000 0.928 360 G HN 0.769 nan 8.290 nan 0.000 0.572 361 K N 0.012 120.422 120.400 0.018 0.000 2.248 361 K HA 0.726 5.058 4.320 0.020 0.000 0.281 361 K C 0.553 177.195 176.600 0.069 0.000 1.054 361 K CA 0.167 56.480 56.287 0.043 0.000 0.903 361 K CB 0.318 32.854 32.500 0.059 0.000 1.077 361 K HN 1.680 nan 8.250 nan 0.000 0.474 362 I N -1.841 118.778 120.570 0.080 0.000 2.910 362 I HA 0.685 4.867 4.170 0.020 0.000 0.310 362 I C 0.321 176.483 176.117 0.074 0.000 1.043 362 I CA -0.847 60.537 61.300 0.139 0.000 1.053 362 I CB 2.458 40.617 38.000 0.266 0.000 1.242 362 I HN 0.442 nan 8.210 nan 0.000 0.452 363 T N 1.800 116.368 114.554 0.023 0.000 2.881 363 T HA 0.618 4.980 4.350 0.020 0.000 0.278 363 T C 0.172 174.853 174.700 -0.031 0.000 0.982 363 T CA -0.206 61.871 62.100 -0.038 0.000 0.989 363 T CB 0.978 69.753 68.868 -0.155 0.000 1.058 363 T HN 0.855 nan 8.240 nan 0.000 0.529 364 A N 3.372 126.177 122.820 -0.025 0.000 2.511 364 A HA 0.405 4.737 4.320 0.020 0.000 0.242 364 A C 0.264 177.799 177.584 -0.082 0.000 1.069 364 A CA -0.295 51.724 52.037 -0.029 0.000 0.763 364 A CB -0.295 18.679 19.000 -0.042 0.000 1.001 364 A HN 0.673 nan 8.150 nan 0.000 0.498 365 I N 2.257 122.793 120.570 -0.057 0.000 2.428 365 I HA 0.149 4.330 4.170 0.020 0.000 0.289 365 I C 0.121 176.153 176.117 -0.142 0.000 1.019 365 I CA -0.509 60.721 61.300 -0.117 0.000 1.351 365 I CB 0.672 38.674 38.000 0.002 0.000 1.412 365 I HN 0.568 nan 8.210 nan 0.000 0.513 366 D N 3.405 123.664 120.400 -0.234 0.000 2.372 366 D HA 0.423 5.075 4.640 0.020 0.000 0.243 366 D C 0.317 176.526 176.300 -0.151 0.000 1.121 366 D CA 0.443 54.303 54.000 -0.233 0.000 0.898 366 D CB 0.919 41.557 40.800 -0.270 0.000 1.202 366 D HN 0.555 nan 8.370 nan 0.000 0.428 367 T N 0.233 114.847 114.554 0.100 0.000 3.087 367 T HA 0.208 4.570 4.350 0.020 0.000 0.351 367 T C -0.546 174.467 174.700 0.523 0.000 1.520 367 T CA -0.547 61.782 62.100 0.380 0.000 1.111 367 T CB 0.566 69.776 68.868 0.570 0.000 1.353 367 T HN 0.374 nan 8.240 nan 0.000 0.481 368 H N 2.373 121.775 119.070 0.554 0.000 2.575 368 H HA 0.280 4.847 4.556 0.019 0.000 0.267 368 H C 1.559 177.091 175.328 0.340 0.000 0.966 368 H CA 0.266 56.548 56.048 0.389 0.000 1.165 368 H CB 0.219 30.032 29.762 0.085 0.000 1.433 368 H HN 0.614 nan 8.280 nan 0.000 0.544 369 W N 2.181 123.590 121.300 0.181 0.000 2.275 369 W HA -0.346 4.325 4.660 0.019 0.000 0.321 369 W C 1.723 178.279 176.519 0.061 0.000 1.269 369 W CA 2.106 59.477 57.345 0.043 0.000 1.274 369 W CB -0.250 29.314 29.460 0.174 0.000 1.141 369 W HN 0.376 nan 8.180 nan 0.000 0.493 370 I N -1.816 118.687 120.570 -0.112 0.000 2.300 370 I HA -0.300 3.882 4.170 0.020 0.000 0.252 370 I C 1.911 178.077 176.117 0.081 0.000 1.119 370 I CA 2.128 63.226 61.300 -0.337 0.000 1.384 370 I CB -1.438 36.104 38.000 -0.764 0.000 1.062 370 I HN -0.022 nan 8.210 nan 0.000 0.426 371 W N 0.995 122.399 121.300 0.173 0.000 2.467 371 W HA -0.035 4.636 4.660 0.019 0.000 0.275 371 W C 2.339 178.793 176.519 -0.108 0.000 1.239 371 W CA 0.543 57.924 57.345 0.059 0.000 1.266 371 W CB -0.354 29.054 29.460 -0.087 0.000 1.112 371 W HN 0.176 nan 8.180 nan 0.000 0.576 372 Q N -0.293 119.465 119.800 -0.071 0.000 2.317 372 Q HA 0.058 4.410 4.340 0.020 0.000 0.220 372 Q C 0.916 176.616 176.000 -0.499 0.000 0.873 372 Q CA 0.228 55.916 55.803 -0.191 0.000 0.936 372 Q CB 0.029 28.682 28.738 -0.141 0.000 1.105 372 Q HN 0.002 nan 8.270 nan 0.000 0.520 373 E N -0.394 119.319 120.200 -0.812 0.000 2.422 373 E HA 0.145 4.507 4.350 0.020 0.000 0.260 373 E C 0.800 177.252 176.600 -0.245 0.000 1.108 373 E CA 1.090 56.974 56.400 -0.860 0.000 0.943 373 E CB 0.431 29.651 29.700 -0.800 0.000 0.961 373 E HN 0.344 nan 8.360 nan 0.000 0.443 374 G N 4.073 112.822 108.800 -0.085 0.000 2.417 374 G HA2 -0.366 3.606 3.960 0.020 0.000 0.233 374 G HA3 -0.366 3.606 3.960 0.020 0.000 0.233 374 G C 0.655 175.492 174.900 -0.105 0.000 1.103 374 G CA 0.667 45.736 45.100 -0.052 0.000 0.647 374 G HN 0.718 nan 8.290 nan 0.000 0.512 375 N N -0.310 118.310 118.700 -0.134 0.000 2.194 375 N HA 0.305 5.057 4.740 0.020 0.000 0.231 375 N C 0.084 175.636 175.510 0.070 0.000 1.247 375 N CA -0.243 52.776 53.050 -0.053 0.000 0.884 375 N CB 0.606 39.017 38.487 -0.127 0.000 1.146 375 N HN 0.539 nan 8.380 nan 0.000 0.516 376 Q N 1.247 121.131 119.800 0.139 0.000 2.379 376 Q HA 0.489 4.841 4.340 0.020 0.000 0.278 376 Q C -1.287 174.982 176.000 0.450 0.000 1.068 376 Q CA -0.942 55.051 55.803 0.316 0.000 0.816 376 Q CB 2.872 31.860 28.738 0.417 0.000 1.387 376 Q HN 0.335 nan 8.270 nan 0.000 0.413 377 R N 1.241 122.005 120.500 0.440 0.000 2.833 377 R HA 0.272 4.624 4.340 0.020 0.000 0.259 377 R C -1.474 174.926 176.300 0.168 0.000 1.047 377 R CA -0.618 55.734 56.100 0.421 0.000 0.916 377 R CB 0.225 30.740 30.300 0.358 0.000 1.259 377 R HN 0.713 nan 8.270 nan 0.000 0.482 378 L N 0.695 121.966 121.223 0.080 0.000 2.817 378 L HA 0.220 4.572 4.340 0.020 0.000 0.248 378 L C 0.649 177.502 176.870 -0.027 0.000 1.133 378 L CA 0.376 55.161 54.840 -0.092 0.000 0.935 378 L CB 1.141 43.031 42.059 -0.282 0.000 1.266 378 L HN 0.895 nan 8.230 nan 0.000 0.535 379 T N -4.465 110.107 114.554 0.030 0.000 2.949 379 T HA 0.337 4.698 4.350 0.020 0.000 0.287 379 T C 0.931 175.670 174.700 0.065 0.000 1.034 379 T CA -0.767 61.351 62.100 0.029 0.000 1.018 379 T CB 2.109 70.983 68.868 0.009 0.000 1.135 379 T HN -0.233 nan 8.240 nan 0.000 0.532 380 K N 0.452 120.888 120.400 0.060 0.000 2.103 380 K HA 0.095 4.427 4.320 0.020 0.000 0.204 380 K C 0.303 176.963 176.600 0.100 0.000 1.052 380 K CA 1.172 57.501 56.287 0.070 0.000 0.945 380 K CB -0.059 32.473 32.500 0.053 0.000 0.722 380 K HN 0.757 nan 8.250 nan 0.000 0.443 381 E N 1.048 121.320 120.200 0.119 0.000 3.132 381 E HA 0.201 4.562 4.350 0.020 0.000 0.241 381 E C -2.617 174.113 176.600 0.218 0.000 1.196 381 E CA -1.690 54.803 56.400 0.155 0.000 0.869 381 E CB 1.275 31.051 29.700 0.127 0.000 1.387 381 E HN -0.037 nan 8.360 nan 0.000 0.393 382 P HA -0.100 nan 4.420 nan 0.000 0.263 382 P C -0.345 177.172 177.300 0.361 0.000 1.175 382 P CA 0.241 63.488 63.100 0.245 0.000 0.761 382 P CB 0.287 32.219 31.700 0.386 0.000 0.794 383 F N 1.730 121.680 119.950 -0.001 0.000 2.589 383 F HA 0.067 4.605 4.527 0.019 0.000 0.352 383 F C 1.522 177.385 175.800 0.105 0.000 1.168 383 F CA 0.121 58.122 58.000 0.002 0.000 1.353 383 F CB -0.291 38.654 39.000 -0.093 0.000 1.116 383 F HN 0.343 nan 8.300 nan 0.000 0.608 384 E N 2.098 122.467 120.200 0.282 0.000 2.256 384 E HA 0.492 4.853 4.350 0.020 0.000 0.267 384 E C -1.045 175.682 176.600 0.211 0.000 0.892 384 E CA -0.813 55.755 56.400 0.281 0.000 0.775 384 E CB 2.549 32.374 29.700 0.208 0.000 1.207 384 E HN 0.332 nan 8.360 nan 0.000 0.420 385 I N 2.493 123.213 120.570 0.250 0.000 2.304 385 I HA 0.230 4.412 4.170 0.020 0.000 0.291 385 I C -0.315 175.838 176.117 0.059 0.000 1.018 385 I CA -0.251 61.136 61.300 0.146 0.000 1.260 385 I CB 0.449 38.530 38.000 0.135 0.000 1.390 385 I HN 0.208 nan 8.210 nan 0.000 0.475 386 K N 4.536 124.926 120.400 -0.016 0.000 2.541 386 K HA 0.474 4.805 4.320 0.020 0.000 0.250 386 K C 0.372 176.913 176.600 -0.097 0.000 0.950 386 K CA -0.688 55.557 56.287 -0.069 0.000 0.805 386 K CB 2.071 34.546 32.500 -0.042 0.000 1.166 386 K HN 0.809 nan 8.250 nan 0.000 0.430 387 G N 1.526 110.236 108.800 -0.150 0.000 2.179 387 G HA2 -0.275 3.697 3.960 0.020 0.000 0.257 387 G HA3 -0.275 3.697 3.960 0.020 0.000 0.257 387 G C 0.791 175.625 174.900 -0.109 0.000 1.010 387 G CA 0.758 45.789 45.100 -0.116 0.000 0.736 387 G HN 1.231 nan 8.290 nan 0.000 0.513 388 G N -2.059 106.614 108.800 -0.212 0.000 2.184 388 G HA2 -0.197 3.775 3.960 0.020 0.000 0.264 388 G HA3 -0.197 3.775 3.960 0.020 0.000 0.264 388 G C 0.312 175.215 174.900 0.004 0.000 0.975 388 G CA 0.851 45.861 45.100 -0.150 0.000 0.642 388 G HN 1.458 nan 8.290 nan 0.000 0.536 389 L N 0.291 121.507 121.223 -0.012 0.000 2.334 389 L HA 0.762 5.114 4.340 0.020 0.000 0.276 389 L C 0.103 176.993 176.870 0.034 0.000 1.014 389 L CA -1.374 53.480 54.840 0.024 0.000 0.815 389 L CB 2.273 44.335 42.059 0.005 0.000 1.268 389 L HN -0.081 nan 8.230 nan 0.000 0.428 390 V N 2.055 122.001 119.914 0.054 0.000 2.384 390 V HA 0.325 4.456 4.120 0.020 0.000 0.287 390 V C -0.217 175.860 176.094 -0.028 0.000 1.020 390 V CA -0.844 61.483 62.300 0.045 0.000 0.850 390 V CB 1.487 33.383 31.823 0.121 0.000 0.987 390 V HN 0.634 nan 8.190 nan 0.000 0.436 391 Q N 2.816 122.554 119.800 -0.103 0.000 2.288 391 Q HA 0.392 4.743 4.340 0.020 0.000 0.254 391 Q C -0.439 175.401 176.000 -0.267 0.000 0.932 391 Q CA -0.317 55.392 55.803 -0.156 0.000 0.902 391 Q CB 2.049 30.691 28.738 -0.160 0.000 1.203 391 Q HN 0.563 nan 8.270 nan 0.000 0.415 392 V N 5.283 125.070 119.914 -0.212 0.000 2.432 392 V HA 0.193 4.324 4.120 0.020 0.000 0.271 392 V C -1.967 173.984 176.094 -0.238 0.000 1.046 392 V CA -1.561 60.580 62.300 -0.266 0.000 0.945 392 V CB 0.691 32.404 31.823 -0.183 0.000 0.992 392 V HN 0.621 nan 8.190 nan 0.000 0.471 393 P HA 0.124 nan 4.420 nan 0.000 0.268 393 P C 0.622 177.913 177.300 -0.015 0.000 1.205 393 P CA -0.213 62.791 63.100 -0.159 0.000 0.771 393 P CB 0.717 32.337 31.700 -0.134 0.000 0.858 394 E N 3.566 123.751 120.200 -0.026 0.000 2.230 394 E HA -0.084 4.278 4.350 0.020 0.000 0.192 394 E C 0.260 176.868 176.600 0.014 0.000 0.987 394 E CA 0.717 57.116 56.400 -0.002 0.000 0.841 394 E CB -0.510 29.177 29.700 -0.022 0.000 0.783 394 E HN 0.565 nan 8.360 nan 0.000 0.481 395 K N 1.932 122.339 120.400 0.012 0.000 2.336 395 K HA 0.212 4.544 4.320 0.020 0.000 0.262 395 K C -2.336 174.273 176.600 0.014 0.000 0.992 395 K CA -1.663 54.629 56.287 0.009 0.000 0.927 395 K CB -0.296 32.206 32.500 0.003 0.000 0.956 395 K HN -0.210 nan 8.250 nan 0.000 0.495 396 P HA -0.023 nan 4.420 nan 0.000 0.267 396 P C 0.633 177.899 177.300 -0.056 0.000 1.200 396 P CA 1.003 64.081 63.100 -0.037 0.000 0.772 396 P CB 0.438 32.113 31.700 -0.042 0.000 0.855 397 G N 1.561 110.305 108.800 -0.094 0.000 2.564 397 G HA2 -0.314 3.658 3.960 0.020 0.000 0.273 397 G HA3 -0.314 3.658 3.960 0.020 0.000 0.273 397 G C 0.784 175.567 174.900 -0.195 0.000 1.242 397 G CA 0.177 45.199 45.100 -0.130 0.000 0.951 397 G HN 0.480 nan 8.290 nan 0.000 0.564 398 L N 1.781 122.929 121.223 -0.124 0.000 2.376 398 L HA 0.286 4.637 4.340 0.020 0.000 0.219 398 L C 2.532 179.531 176.870 0.215 0.000 1.133 398 L CA 1.335 56.146 54.840 -0.048 0.000 0.816 398 L CB -0.574 41.468 42.059 -0.030 0.000 0.933 398 L HN 2.111 nan 8.230 nan 0.000 0.449 399 G N 0.503 109.392 108.800 0.148 0.000 2.136 399 G HA2 -0.240 3.732 3.960 0.020 0.000 0.242 399 G HA3 -0.240 3.732 3.960 0.020 0.000 0.242 399 G C 0.172 175.221 174.900 0.248 0.000 0.989 399 G CA 0.254 45.486 45.100 0.220 0.000 0.682 399 G HN 0.321 nan 8.290 nan 0.000 0.522 400 V N -3.314 116.683 119.914 0.138 0.000 2.864 400 V HA 0.935 5.067 4.120 0.020 0.000 0.314 400 V C -0.418 175.697 176.094 0.035 0.000 1.073 400 V CA -1.298 61.056 62.300 0.090 0.000 0.956 400 V CB 2.099 33.919 31.823 -0.006 0.000 1.023 400 V HN 0.261 nan 8.190 nan 0.000 0.435 401 E N 3.414 123.634 120.200 0.033 0.000 2.182 401 E HA 0.470 4.832 4.350 0.020 0.000 0.258 401 E C -0.585 176.018 176.600 0.004 0.000 0.879 401 E CA -0.576 55.831 56.400 0.013 0.000 0.754 401 E CB 2.495 32.206 29.700 0.017 0.000 1.162 401 E HN 0.817 nan 8.360 nan 0.000 0.419 402 I N 2.209 122.772 120.570 -0.011 0.000 2.813 402 I HA -0.069 4.113 4.170 0.020 0.000 0.287 402 I C -0.078 176.031 176.117 -0.014 0.000 1.196 402 I CA 0.642 61.930 61.300 -0.021 0.000 1.421 402 I CB 0.497 38.477 38.000 -0.033 0.000 1.365 402 I HN 0.479 nan 8.210 nan 0.000 0.591 403 D N 7.765 128.154 120.400 -0.018 0.000 2.477 403 D HA 0.132 4.784 4.640 0.020 0.000 0.239 403 D C 0.809 177.093 176.300 -0.026 0.000 1.102 403 D CA -0.462 53.532 54.000 -0.010 0.000 0.901 403 D CB 1.041 41.846 40.800 0.008 0.000 1.026 403 D HN 0.460 nan 8.370 nan 0.000 0.515 404 M N 1.906 121.491 119.600 -0.025 0.000 2.195 404 M HA -0.146 4.346 4.480 0.020 0.000 0.260 404 M C 1.025 177.309 176.300 -0.026 0.000 1.066 404 M CA 1.408 56.689 55.300 -0.032 0.000 1.089 404 M CB -0.650 31.934 32.600 -0.026 0.000 1.377 404 M HN 0.345 nan 8.290 nan 0.000 0.411 405 D N -0.672 119.720 120.400 -0.014 0.000 2.117 405 D HA -0.145 4.507 4.640 0.020 0.000 0.198 405 D C 2.200 178.496 176.300 -0.008 0.000 0.982 405 D CA 0.849 54.846 54.000 -0.005 0.000 0.828 405 D CB 0.085 40.887 40.800 0.004 0.000 0.967 405 D HN 0.294 nan 8.370 nan 0.000 0.464 406 Q N 0.208 119.999 119.800 -0.014 0.000 2.119 406 Q HA -0.080 4.271 4.340 0.020 0.000 0.201 406 Q C 2.424 178.383 176.000 -0.068 0.000 0.972 406 Q CA 0.585 56.374 55.803 -0.023 0.000 0.847 406 Q CB -0.387 28.340 28.738 -0.019 0.000 0.903 406 Q HN 0.265 nan 8.270 nan 0.000 0.433 407 V N 1.218 121.080 119.914 -0.086 0.000 2.255 407 V HA -0.283 3.849 4.120 0.020 0.000 0.247 407 V C 2.329 178.394 176.094 -0.050 0.000 1.051 407 V CA 1.644 63.876 62.300 -0.114 0.000 1.018 407 V CB -0.511 31.246 31.823 -0.111 0.000 0.641 407 V HN 0.333 nan 8.190 nan 0.000 0.445 408 M N -0.299 119.293 119.600 -0.013 0.000 2.213 408 M HA -0.132 4.360 4.480 0.020 0.000 0.263 408 M C 2.033 178.361 176.300 0.045 0.000 1.062 408 M CA 1.509 56.837 55.300 0.046 0.000 1.105 408 M CB -1.279 31.341 32.600 0.034 0.000 1.385 408 M HN 0.387 nan 8.290 nan 0.000 0.417 409 K N 0.512 120.918 120.400 0.010 0.000 2.026 409 K HA -0.035 4.296 4.320 0.020 0.000 0.208 409 K C 2.176 178.773 176.600 -0.005 0.000 1.048 409 K CA 1.584 57.875 56.287 0.007 0.000 0.929 409 K CB -0.445 32.068 32.500 0.020 0.000 0.713 409 K HN 0.304 nan 8.250 nan 0.000 0.439 410 A N 1.499 124.303 122.820 -0.027 0.000 1.933 410 A HA -0.225 4.107 4.320 0.020 0.000 0.218 410 A C 2.029 179.602 177.584 -0.019 0.000 1.175 410 A CA 1.852 53.858 52.037 -0.052 0.000 0.628 410 A CB -0.762 18.138 19.000 -0.168 0.000 0.814 410 A HN 0.402 nan 8.150 nan 0.000 0.444 411 H N -0.053 118.962 119.070 -0.092 0.000 2.321 411 H HA -0.047 4.521 4.556 0.019 0.000 0.300 411 H C 2.209 177.536 175.328 -0.002 0.000 1.087 411 H CA 2.984 58.990 56.048 -0.070 0.000 1.319 411 H CB -0.461 29.253 29.762 -0.080 0.000 1.379 411 H HN 0.484 nan 8.280 nan 0.000 0.501 412 E N 0.989 121.082 120.200 -0.179 0.000 2.085 412 E HA -0.142 4.219 4.350 0.020 0.000 0.194 412 E C 2.325 178.811 176.600 -0.190 0.000 0.994 412 E CA 1.314 57.581 56.400 -0.222 0.000 0.801 412 E CB -1.149 28.491 29.700 -0.100 0.000 0.743 412 E HN 0.466 nan 8.360 nan 0.000 0.453 413 L N -0.811 120.337 121.223 -0.125 0.000 2.042 413 L HA -0.111 4.240 4.340 0.020 0.000 0.210 413 L C 2.517 179.290 176.870 -0.162 0.000 1.076 413 L CA 2.429 57.180 54.840 -0.148 0.000 0.749 413 L CB -0.583 41.356 42.059 -0.199 0.000 0.893 413 L HN 0.560 nan 8.230 nan 0.000 0.432 414 Y N -0.807 119.333 120.300 -0.266 0.000 2.242 414 Y HA -0.234 4.328 4.550 0.019 0.000 0.291 414 Y C 2.496 178.263 175.900 -0.223 0.000 1.137 414 Y CA 1.666 59.630 58.100 -0.227 0.000 1.181 414 Y CB -0.001 38.367 38.460 -0.153 0.000 0.989 414 Y HN 0.268 nan 8.280 nan 0.000 0.527 415 Q N 0.842 120.553 119.800 -0.149 0.000 2.046 415 Q HA -0.185 4.167 4.340 0.020 0.000 0.200 415 Q C 2.244 178.088 176.000 -0.261 0.000 0.975 415 Q CA 1.745 57.421 55.803 -0.211 0.000 0.836 415 Q CB -0.504 28.074 28.738 -0.267 0.000 0.896 415 Q HN 0.530 nan 8.270 nan 0.000 0.428 416 K N 0.343 120.563 120.400 -0.299 0.000 1.987 416 K HA -0.207 4.125 4.320 0.020 0.000 0.216 416 K C 1.467 177.756 176.600 -0.517 0.000 1.051 416 K CA 1.837 57.873 56.287 -0.418 0.000 0.942 416 K CB -0.225 31.966 32.500 -0.516 0.000 0.722 416 K HN 0.273 nan 8.250 nan 0.000 0.444 417 H N -0.733 118.152 119.070 -0.309 0.000 2.553 417 H HA 0.194 4.762 4.556 0.020 0.000 0.269 417 H C 0.542 175.712 175.328 -0.264 0.000 1.011 417 H CA 0.572 56.457 56.048 -0.271 0.000 1.150 417 H CB 0.054 29.610 29.762 -0.342 0.000 1.339 417 H HN 0.593 nan 8.280 nan 0.000 0.604 418 G N 1.249 109.890 108.800 -0.264 0.000 2.372 418 G HA2 -0.291 3.681 3.960 0.020 0.000 0.290 418 G HA3 -0.291 3.681 3.960 0.020 0.000 0.290 418 G C -0.027 174.662 174.900 -0.351 0.000 0.965 418 G CA 0.203 45.130 45.100 -0.290 0.000 1.263 418 G HN 0.326 nan 8.290 nan 0.000 0.498 419 L N -0.296 120.544 121.223 -0.638 0.000 2.567 419 L HA 0.870 5.222 4.340 0.020 0.000 0.238 419 L C 1.437 177.970 176.870 -0.562 0.000 1.168 419 L CA -0.097 54.400 54.840 -0.571 0.000 0.817 419 L CB 0.826 42.565 42.059 -0.533 0.000 1.409 419 L HN 0.597 nan 8.230 nan 0.000 0.502 420 G N -1.325 107.365 108.800 -0.183 0.000 2.637 420 G HA2 0.444 4.415 3.960 0.020 0.000 0.112 420 G HA3 0.444 4.415 3.960 0.020 0.000 0.112 420 G C -1.565 173.390 174.900 0.093 0.000 1.181 420 G CA -0.027 45.109 45.100 0.060 0.000 1.150 420 G HN 0.761 nan 8.290 nan 0.000 0.561 421 A N 0.330 123.192 122.820 0.070 0.000 2.477 421 A HA 0.595 4.927 4.320 0.020 0.000 0.246 421 A C 0.887 178.484 177.584 0.020 0.000 1.078 421 A CA 0.266 52.339 52.037 0.061 0.000 0.770 421 A CB 0.018 19.067 19.000 0.083 0.000 1.011 421 A HN 0.894 nan 8.150 nan 0.000 0.494 422 R N 1.225 121.699 120.500 -0.043 0.000 2.523 422 R HA 0.005 4.357 4.340 0.020 0.000 0.281 422 R C -1.076 175.185 176.300 -0.065 0.000 0.969 422 R CA 0.894 56.888 56.100 -0.178 0.000 1.093 422 R CB 0.187 30.155 30.300 -0.553 0.000 0.917 422 R HN 0.710 nan 8.270 nan 0.000 0.408 423 D N 3.009 123.372 120.400 -0.062 0.000 2.330 423 D HA 0.142 4.794 4.640 0.020 0.000 0.249 423 D C -0.806 175.500 176.300 0.011 0.000 1.306 423 D CA -0.585 53.432 54.000 0.029 0.000 0.956 423 D CB 1.104 41.934 40.800 0.049 0.000 1.261 423 D HN 0.485 nan 8.370 nan 0.000 0.544 424 D N 1.870 122.286 120.400 0.027 0.000 2.363 424 D HA 0.084 4.735 4.640 0.020 0.000 0.226 424 D C 1.712 178.029 176.300 0.028 0.000 1.020 424 D CA 0.493 54.501 54.000 0.014 0.000 0.892 424 D CB 0.397 41.223 40.800 0.043 0.000 0.900 424 D HN 0.481 nan 8.370 nan 0.000 0.531 425 A N 0.336 123.241 122.820 0.142 0.000 2.021 425 A HA -0.025 4.307 4.320 0.020 0.000 0.216 425 A C 1.998 179.647 177.584 0.109 0.000 1.163 425 A CA 0.318 52.502 52.037 0.244 0.000 0.676 425 A CB -0.276 18.993 19.000 0.448 0.000 0.818 425 A HN 0.106 nan 8.150 nan 0.000 0.453 426 M N 0.471 120.115 119.600 0.074 0.000 2.163 426 M HA -0.201 4.291 4.480 0.020 0.000 0.258 426 M C 2.104 178.431 176.300 0.045 0.000 1.071 426 M CA 2.398 57.729 55.300 0.051 0.000 1.093 426 M CB -1.411 31.223 32.600 0.057 0.000 1.285 426 M HN 0.391 nan 8.290 nan 0.000 0.420 427 G N 0.224 109.073 108.800 0.081 0.000 2.450 427 G HA2 -0.235 3.737 3.960 0.020 0.000 0.220 427 G HA3 -0.235 3.737 3.960 0.020 0.000 0.220 427 G C 1.394 176.333 174.900 0.064 0.000 1.130 427 G CA 0.896 46.100 45.100 0.175 0.000 0.760 427 G HN 0.437 nan 8.290 nan 0.000 0.557 428 M N 0.500 120.013 119.600 -0.145 0.000 2.267 428 M HA -0.063 4.429 4.480 0.020 0.000 0.263 428 M C 2.599 178.820 176.300 -0.132 0.000 1.063 428 M CA 0.807 55.911 55.300 -0.327 0.000 1.090 428 M CB -0.974 31.064 32.600 -0.936 0.000 1.392 428 M HN 0.227 nan 8.290 nan 0.000 0.422 429 Q N -0.288 119.441 119.800 -0.118 0.000 2.112 429 Q HA -0.192 4.160 4.340 0.020 0.000 0.206 429 Q C 1.962 177.800 176.000 -0.269 0.000 0.987 429 Q CA 1.859 57.541 55.803 -0.202 0.000 0.858 429 Q CB -0.999 27.532 28.738 -0.345 0.000 0.905 429 Q HN 0.596 nan 8.270 nan 0.000 0.420 430 Y N 0.257 120.567 120.300 0.017 0.000 2.314 430 Y HA -0.068 4.494 4.550 0.019 0.000 0.293 430 Y C 2.320 178.221 175.900 0.001 0.000 1.129 430 Y CA 0.559 58.667 58.100 0.014 0.000 1.201 430 Y CB -0.353 38.116 38.460 0.016 0.000 0.999 430 Y HN -0.001 nan 8.280 nan 0.000 0.541 431 L N -0.600 120.679 121.223 0.093 0.000 2.068 431 L HA 0.030 4.382 4.340 0.020 0.000 0.204 431 L C 0.323 177.215 176.870 0.037 0.000 1.076 431 L CA 1.018 55.878 54.840 0.033 0.000 0.753 431 L CB -0.075 41.955 42.059 -0.048 0.000 0.910 431 L HN 0.047 nan 8.230 nan 0.000 0.439 432 I N 0.723 121.318 120.570 0.041 0.000 2.503 432 I HA 0.249 4.431 4.170 0.020 0.000 0.282 432 I C -2.445 173.745 176.117 0.122 0.000 1.059 432 I CA -1.996 59.370 61.300 0.111 0.000 1.081 432 I CB 1.971 40.103 38.000 0.220 0.000 1.210 432 I HN -0.209 nan 8.210 nan 0.000 0.450 433 P HA -0.006 nan 4.420 nan 0.000 0.261 433 P C 1.024 178.371 177.300 0.077 0.000 1.183 433 P CA 0.881 64.009 63.100 0.046 0.000 0.761 433 P CB 0.536 32.255 31.700 0.032 0.000 0.785 434 G N 2.029 110.868 108.800 0.066 0.000 2.175 434 G HA2 -0.282 3.690 3.960 0.020 0.000 0.265 434 G HA3 -0.282 3.690 3.960 0.020 0.000 0.265 434 G C 0.054 175.030 174.900 0.127 0.000 0.979 434 G CA -0.054 45.089 45.100 0.072 0.000 0.663 434 G HN 0.602 nan 8.290 nan 0.000 0.533 435 W N 2.253 123.551 121.300 -0.003 0.000 2.480 435 W HA 0.334 5.006 4.660 0.019 0.000 0.337 435 W C 1.029 177.573 176.519 0.043 0.000 1.201 435 W CA 1.462 58.820 57.345 0.022 0.000 1.309 435 W CB 0.437 29.915 29.460 0.031 0.000 1.168 435 W HN 0.689 nan 8.180 nan 0.000 0.566 436 T N 4.144 118.265 114.554 -0.722 0.000 2.906 436 T HA 0.425 4.786 4.350 0.020 0.000 0.295 436 T C -0.844 173.012 174.700 -1.406 0.000 1.061 436 T CA -1.029 60.645 62.100 -0.710 0.000 1.000 436 T CB 1.194 69.872 68.868 -0.316 0.000 1.103 436 T HN 0.452 nan 8.240 nan 0.000 0.486 437 F N 2.120 121.484 119.950 -0.976 0.000 2.484 437 F HA 0.422 4.960 4.527 0.018 0.000 0.360 437 F C 0.045 175.620 175.800 -0.374 0.000 1.101 437 F CA 0.007 57.624 58.000 -0.638 0.000 1.251 437 F CB 0.514 39.441 39.000 -0.122 0.000 1.132 437 F HN 0.650 nan 8.300 nan 0.000 0.570 438 D N 5.436 125.268 120.400 -0.947 0.000 2.421 438 D HA 0.073 4.725 4.640 0.020 0.000 0.254 438 D C 0.439 176.172 176.300 -0.945 0.000 1.238 438 D CA -0.500 53.022 54.000 -0.797 0.000 0.919 438 D CB 0.621 41.172 40.800 -0.415 0.000 1.152 438 D HN 0.807 nan 8.370 nan 0.000 0.552 439 N N 2.333 120.388 118.700 -1.075 0.000 2.513 439 N HA -0.145 4.607 4.740 0.020 0.000 0.187 439 N C 0.476 175.842 175.510 -0.241 0.000 1.056 439 N CA 0.616 53.300 53.050 -0.609 0.000 0.907 439 N CB 0.299 38.621 38.487 -0.274 0.000 0.954 439 N HN 0.021 nan 8.380 nan 0.000 0.445 440 K N 0.136 120.406 120.400 -0.217 0.000 2.646 440 K HA 0.221 4.552 4.320 0.020 0.000 0.206 440 K C -0.631 175.942 176.600 -0.045 0.000 1.069 440 K CA -0.135 56.100 56.287 -0.087 0.000 1.067 440 K CB 0.867 33.333 32.500 -0.057 0.000 0.807 440 K HN 0.202 nan 8.250 nan 0.000 0.482 441 R N 1.657 122.115 120.500 -0.070 0.000 2.549 441 R HA 0.237 4.588 4.340 0.020 0.000 0.291 441 R C -2.946 173.389 176.300 0.057 0.000 1.164 441 R CA -1.561 54.537 56.100 -0.004 0.000 0.973 441 R CB 1.743 32.013 30.300 -0.050 0.000 1.210 441 R HN -0.171 nan 8.270 nan 0.000 0.422 442 P HA -0.084 nan 4.420 nan 0.000 0.261 442 P C 1.223 178.650 177.300 0.212 0.000 1.173 442 P CA -0.146 63.052 63.100 0.163 0.000 0.760 442 P CB 0.319 32.117 31.700 0.162 0.000 0.783 443 C N 3.260 122.745 119.300 0.308 0.000 2.375 443 C HA -0.226 4.246 4.460 0.020 0.000 0.274 443 C C 2.146 177.376 174.990 0.400 0.000 1.190 443 C CA 1.156 60.474 59.018 0.500 0.000 1.775 443 C CB -1.854 26.108 27.740 0.371 0.000 2.067 443 C HN 0.409 nan 8.230 nan 0.000 0.463 444 M N 1.004 120.710 119.600 0.176 0.000 2.562 444 M HA 0.199 4.691 4.480 0.020 0.000 0.257 444 M C 0.763 177.133 176.300 0.117 0.000 1.099 444 M CA 0.433 55.796 55.300 0.104 0.000 1.099 444 M CB -0.981 31.621 32.600 0.003 0.000 1.427 444 M HN 0.299 nan 8.290 nan 0.000 0.489 445 V N 3.056 123.048 119.914 0.130 0.000 2.356 445 V HA 0.231 4.363 4.120 0.020 0.000 0.258 445 V C 0.447 176.598 176.094 0.096 0.000 1.065 445 V CA -0.215 62.139 62.300 0.090 0.000 0.935 445 V CB -0.085 31.780 31.823 0.071 0.000 1.061 445 V HN 0.249 nan 8.190 nan 0.000 0.484 446 R N 0.000 120.552 120.500 0.086 0.000 2.786 446 R HA 0.000 4.352 4.340 0.020 0.000 0.208 446 R CA 0.000 56.142 56.100 0.069 0.000 0.921 446 R CB 0.000 30.377 30.300 0.129 0.000 0.687 446 R HN 0.000 nan 8.270 nan 0.000 0.535